Entering Gaussian System, Link 0=/soft/g16.a03/g16//g16 Input=/home/mohamed/PDT/MD/easyPARM/examples/1SP2/01_prep/CAPPING/opt_complex.com Output=/home/mohamed/PDT/MD/easyPARM/examples/1SP2/01_prep/CAPPING/opt_complex.log Initial command: /soft/g16.a03/g16/l1.exe "/scr/mohamed/373810.qcexmaster_opt_complex/Gau-28086.inp" -scrdir="/scr/mohamed/373810.qcexmaster_opt_complex/" Entering Link 1 = /soft/g16.a03/g16/l1.exe PID= 28093. 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 4-Jan-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) scrf(solvent=water) ---------------------------------------------------------------------- 1/18=20,19=15,26=6,38=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=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,7=60,8=3,13=1,38=5,53=1/2,8; 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=6/3(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=1,70=2205,71=1,72=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=5,53=1/2,8; 7/30=1/1,2,3,16; 1/18=20,19=15,26=6/3(-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 Sat Jan 4 23:07:31 2025, MaxMem= 4026531840 cpu: 0.6 elap: 0.1 (Enter /soft/g16.a03/g16/l101.exe) ---------- ethyl anti ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 3.378 3.219 -0.467 C 2.107 2.964 -1.204 C 1.96 3.988 -2.332 O 2.28 5.149 -2.175 C 0.925 3.088 -0.24 S -0.625 2.92 -1.16 H 3.373 3.772 0.341 H 2.128 1.969 -1.623 H 0.986 2.312 0.507 H 0.953 4.053 0.242 N -2.413 9.317 0.499 C -1.882 8.207 1.339 C -0.466 8.559 1.812 O -0.286 9.206 2.825 C -1.865 6.915 0.51 S -0.825 5.669 1.313 H -2.096 9.429 -0.422 H -2.522 8.073 2.198 H -2.869 6.536 0.428 H -1.484 7.124 -0.477 N -2.511 -3.479 1.962 C -2.784 -2.016 2.053 C -3.396 -1.523 0.744 O -4.318 -0.733 0.736 C -1.476 -1.264 2.29 C -1.764 0.208 2.386 N -2.408 0.768 3.478 C -1.514 1.246 1.524 C -2.526 2.088 3.244 N -1.997 2.431 2.067 H -1.612 -3.796 1.734 H -3.465 -1.823 2.869 H -1.019 -1.608 3.206 H -0.809 -1.443 1.459 H -2.722 0.29 4.274 H -1.012 1.157 0.573 H -2.991 2.784 3.926 N -7.401 0.596 -0.643 C -7.445 1.887 -1.385 C -8.562 1.839 -2.429 O -9.198 2.834 -2.716 C -6.104 2.116 -2.087 C -5.294 3.113 -1.306 N -5.795 4.354 -0.95 C -4.016 3.066 -0.804 C -4.834 5. -0.266 N -3.727 4.26 -0.147 H -6.877 -0.152 -0.996 H -7.632 2.694 -0.693 H -5.565 1.182 -2.147 H -6.28 2.496 -3.082 H -6.689 4.699 -1.159 H -3.338 2.23 -0.906 H -4.946 5.994 0.139 ZN -1.783 3.781 0.562 C 4.55543 2.72369 -0.85502 O 4.64644 2.02021 -1.85866 C 5.10583 3.44072 0.35203 H 5.40239 4.45127 0.07107 H 4.34054 3.48935 1.12668 H 5.97296 2.90057 0.73207 N 1.46514 3.59308 -3.52433 H 1.37811 2.60893 -3.73403 H 1.18194 4.28178 -4.20668 C -3.32009 10.19205 0.93912 O -3.76733 10.11951 2.08156 C -3.20633 10.80099 -0.43576 H -2.4252 11.56121 -0.43351 H -2.95468 10.02435 -1.15799 H -4.15677 11.25817 -0.71099 N 0.5974 8.14349 1.09156 H 0.77231 7.15583 0.97306 H 1.21807 8.82028 0.67106 C -3.44508 -4.40782 2.17886 O -4.59662 -4.09169 2.46948 C -2.34255 -5.39519 1.88971 H -2.32383 -5.61754 0.8228 H -1.38484 -4.96893 2.18835 H -2.52095 -6.31378 2.44869 N -2.90196 -1.97463 -0.42837 H -2.83079 -2.96786 -0.59727 H -2.60352 -1.31929 -1.13658 C -8.05162 0.39477 0.50523 O -8.73061 1.28481 1.01242 C -7.4592 -0.9907 0.44529 H -8.13747 -1.6535 -0.09206 H -6.50093 -0.95456 -0.07289 H -7.3104 -1.36688 1.45744 N -8.84635 0.67054 -3.04247 H -8.09765 0.07033 -3.35759 H -9.80778 0.39656 -3.18631 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 91 NQM= 91 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 14 12 12 16 12 32 1 1 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 2 0 0 0 0 0 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 7.0000000 6.0000000 6.0000000 8.0000000 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 14 12 12 16 12 32 1 1 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 2 0 0 0 0 0 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 7.0000000 6.0000000 6.0000000 8.0000000 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 14 12 12 16 12 12 14 12 12 14 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 NucSpn= 2 0 0 0 0 0 2 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= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 2.0440000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 0.0000000 0.4037610 AtZNuc= 7.0000000 6.0000000 6.0000000 8.0000000 6.0000000 6.0000000 7.0000000 6.0000000 6.0000000 7.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 1 1 1 1 1 14 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 1 1 1 1 1 1 1 2 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 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 7.0000000 6.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 12 14 12 12 14 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 2 0 0 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 2.0440000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 7.0000000 6.0000000 6.0000000 7.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 64 12 16 12 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 63.9291454 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 NucSpn= 1 1 1 1 0 0 0 0 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 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 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 30.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 14 1 1 12 16 12 1 1 1 AtmWgt= 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 2 1 1 0 0 0 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 7.0000000 1.0000000 1.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 14 1 1 12 16 12 1 1 1 14 AtmWgt= 14.0030740 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 NucSpn= 2 1 1 0 0 0 1 1 1 2 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 0.4037610 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 AtZNuc= 7.0000000 1.0000000 1.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 7.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 1 12 16 12 1 1 1 14 1 AtmWgt= 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 NucSpn= 1 1 0 0 0 1 1 1 2 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 7.0000000 1.0000000 Atom 91 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= -0.0000000 NQMom= 0.0000000 NMagM= 2.7928460 AtZNuc= 1.0000000 Leave Link 101 at Sat Jan 4 23:07:31 2025, MaxMem= 4026531840 cpu: 2.7 elap: 0.2 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4912 estimate D2E/DX2 ! ! R2 R(1,7) 0.9791 estimate D2E/DX2 ! ! R3 R(1,56) 1.335 estimate D2E/DX2 ! ! R4 R(2,3) 1.5305 estimate D2E/DX2 ! ! R5 R(2,5) 1.5303 estimate D2E/DX2 ! ! R6 R(2,8) 1.0798 estimate D2E/DX2 ! ! R7 R(3,4) 1.2145 estimate D2E/DX2 ! ! R8 R(3,62) 1.35 estimate D2E/DX2 ! ! R9 R(5,6) 1.8103 estimate D2E/DX2 ! ! R10 R(5,9) 1.0788 estimate D2E/DX2 ! ! R11 R(5,10) 1.079 estimate D2E/DX2 ! ! R12 R(6,55) 2.2467 estimate D2E/DX2 ! ! R13 R(11,12) 1.4899 estimate D2E/DX2 ! ! R14 R(11,17) 0.9804 estimate D2E/DX2 ! ! R15 R(11,65) 1.335 estimate D2E/DX2 ! ! R16 R(12,13) 1.5338 estimate D2E/DX2 ! ! R17 R(12,15) 1.5352 estimate D2E/DX2 ! ! R18 R(12,18) 1.0796 estimate D2E/DX2 ! ! R19 R(13,14) 1.2154 estimate D2E/DX2 ! ! R20 R(13,71) 1.35 estimate D2E/DX2 ! ! R21 R(15,16) 1.8108 estimate D2E/DX2 ! ! R22 R(15,19) 1.0763 estimate D2E/DX2 ! ! R23 R(15,20) 1.0784 estimate D2E/DX2 ! ! R24 R(16,55) 2.2464 estimate D2E/DX2 ! ! R25 R(21,22) 1.491 estimate D2E/DX2 ! ! R26 R(21,31) 0.9801 estimate D2E/DX2 ! ! R27 R(21,74) 1.335 estimate D2E/DX2 ! ! R28 R(22,23) 1.5268 estimate D2E/DX2 ! ! R29 R(22,25) 1.5273 estimate D2E/DX2 ! ! R30 R(22,32) 1.0802 estimate D2E/DX2 ! ! R31 R(23,24) 1.2142 estimate D2E/DX2 ! ! R32 R(23,80) 1.35 estimate D2E/DX2 ! ! R33 R(25,26) 1.503 estimate D2E/DX2 ! ! R34 R(25,33) 1.0799 estimate D2E/DX2 ! ! R35 R(25,34) 1.0805 estimate D2E/DX2 ! ! R36 R(26,27) 1.3859 estimate D2E/DX2 ! ! R37 R(26,28) 1.3722 estimate D2E/DX2 ! ! R38 R(27,29) 1.3458 estimate D2E/DX2 ! ! R39 R(27,35) 0.9802 estimate D2E/DX2 ! ! R40 R(28,30) 1.3901 estimate D2E/DX2 ! ! R41 R(28,36) 1.079 estimate D2E/DX2 ! ! R42 R(29,30) 1.3352 estimate D2E/DX2 ! ! R43 R(29,37) 1.0797 estimate D2E/DX2 ! ! R44 R(30,55) 2.0331 estimate D2E/DX2 ! ! R45 R(38,39) 1.4897 estimate D2E/DX2 ! ! R46 R(38,48) 0.9791 estimate D2E/DX2 ! ! R47 R(38,83) 1.335 estimate D2E/DX2 ! ! R48 R(39,40) 1.5297 estimate D2E/DX2 ! ! R49 R(39,42) 1.5309 estimate D2E/DX2 ! ! R50 R(39,49) 1.0794 estimate D2E/DX2 ! ! R51 R(40,41) 1.2153 estimate D2E/DX2 ! ! R52 R(40,89) 1.35 estimate D2E/DX2 ! ! R53 R(42,43) 1.5034 estimate D2E/DX2 ! ! R54 R(42,50) 1.08 estimate D2E/DX2 ! ! R55 R(42,51) 1.0795 estimate D2E/DX2 ! ! R56 R(43,44) 1.3849 estimate D2E/DX2 ! ! R57 R(43,45) 1.3739 estimate D2E/DX2 ! ! R58 R(44,46) 1.3449 estimate D2E/DX2 ! ! R59 R(44,52) 0.9808 estimate D2E/DX2 ! ! R60 R(45,47) 1.3931 estimate D2E/DX2 ! ! R61 R(45,53) 1.0812 estimate D2E/DX2 ! ! R62 R(46,47) 1.3369 estimate D2E/DX2 ! ! R63 R(46,54) 1.0792 estimate D2E/DX2 ! ! R64 R(47,55) 2.124 estimate D2E/DX2 ! ! R65 R(56,57) 1.229 estimate D2E/DX2 ! ! R66 R(56,58) 1.508 estimate D2E/DX2 ! ! R67 R(58,59) 1.09 estimate D2E/DX2 ! ! R68 R(58,60) 1.09 estimate D2E/DX2 ! ! R69 R(58,61) 1.09 estimate D2E/DX2 ! ! R70 R(62,63) 1.01 estimate D2E/DX2 ! ! R71 R(62,64) 1.01 estimate D2E/DX2 ! ! R72 R(65,66) 1.229 estimate D2E/DX2 ! ! R73 R(65,67) 1.508 estimate D2E/DX2 ! ! R74 R(67,68) 1.09 estimate D2E/DX2 ! ! R75 R(67,69) 1.09 estimate D2E/DX2 ! ! R76 R(67,70) 1.09 estimate D2E/DX2 ! ! R77 R(71,72) 1.01 estimate D2E/DX2 ! ! R78 R(71,73) 1.01 estimate D2E/DX2 ! ! R79 R(74,75) 1.229 estimate D2E/DX2 ! ! R80 R(74,76) 1.508 estimate D2E/DX2 ! ! R81 R(76,77) 1.09 estimate D2E/DX2 ! ! R82 R(76,78) 1.09 estimate D2E/DX2 ! ! R83 R(76,79) 1.09 estimate D2E/DX2 ! ! R84 R(80,81) 1.01 estimate D2E/DX2 ! ! R85 R(80,82) 1.01 estimate D2E/DX2 ! ! R86 R(83,84) 1.229 estimate D2E/DX2 ! ! R87 R(83,85) 1.508 estimate D2E/DX2 ! ! R88 R(85,86) 1.09 estimate D2E/DX2 ! ! R89 R(85,87) 1.09 estimate D2E/DX2 ! ! R90 R(85,88) 1.09 estimate D2E/DX2 ! ! R91 R(89,90) 1.01 estimate D2E/DX2 ! ! R92 R(89,91) 1.01 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0056 estimate D2E/DX2 ! ! A2 A(2,1,56) 123.0 estimate D2E/DX2 ! ! A3 A(7,1,56) 116.9944 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.3721 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.4601 estimate D2E/DX2 ! ! A6 A(1,2,8) 109.4371 estimate D2E/DX2 ! ! A7 A(3,2,5) 109.6253 estimate D2E/DX2 ! ! A8 A(3,2,8) 109.4134 estimate D2E/DX2 ! ! A9 A(5,2,8) 109.5191 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.2652 estimate D2E/DX2 ! ! A11 A(2,3,62) 119.3674 estimate D2E/DX2 ! ! A12 A(4,3,62) 119.3674 estimate D2E/DX2 ! ! A13 A(2,5,6) 109.4924 estimate D2E/DX2 ! ! A14 A(2,5,9) 109.5252 estimate D2E/DX2 ! ! A15 A(2,5,10) 109.5005 estimate D2E/DX2 ! ! A16 A(6,5,9) 109.4842 estimate D2E/DX2 ! ! A17 A(6,5,10) 109.4039 estimate D2E/DX2 ! ! A18 A(9,5,10) 109.421 estimate D2E/DX2 ! ! A19 A(5,6,55) 90.93 estimate D2E/DX2 ! ! A20 A(12,11,17) 119.9671 estimate D2E/DX2 ! ! A21 A(12,11,65) 123.0 estimate D2E/DX2 ! ! A22 A(17,11,65) 117.0329 estimate D2E/DX2 ! ! A23 A(11,12,13) 109.3851 estimate D2E/DX2 ! ! A24 A(11,12,15) 109.0569 estimate D2E/DX2 ! ! A25 A(11,12,18) 109.2573 estimate D2E/DX2 ! ! A26 A(13,12,15) 110.4528 estimate D2E/DX2 ! ! A27 A(13,12,18) 109.2931 estimate D2E/DX2 ! ! A28 A(15,12,18) 109.3768 estimate D2E/DX2 ! ! A29 A(12,13,14) 121.0583 estimate D2E/DX2 ! ! A30 A(12,13,71) 119.4709 estimate D2E/DX2 ! ! A31 A(14,13,71) 119.4708 estimate D2E/DX2 ! ! A32 A(12,15,16) 110.2425 estimate D2E/DX2 ! ! A33 A(12,15,19) 109.097 estimate D2E/DX2 ! ! A34 A(12,15,20) 109.5744 estimate D2E/DX2 ! ! A35 A(16,15,19) 109.1017 estimate D2E/DX2 ! ! A36 A(16,15,20) 109.6519 estimate D2E/DX2 ! ! A37 A(19,15,20) 109.1523 estimate D2E/DX2 ! ! A38 A(15,16,55) 100.6689 estimate D2E/DX2 ! ! A39 A(22,21,31) 119.9654 estimate D2E/DX2 ! ! A40 A(22,21,74) 123.0 estimate D2E/DX2 ! ! A41 A(31,21,74) 117.0346 estimate D2E/DX2 ! ! A42 A(21,22,23) 109.7487 estimate D2E/DX2 ! ! A43 A(21,22,25) 109.6205 estimate D2E/DX2 ! ! A44 A(21,22,32) 109.6845 estimate D2E/DX2 ! ! A45 A(23,22,25) 108.5026 estimate D2E/DX2 ! ! A46 A(23,22,32) 109.7098 estimate D2E/DX2 ! ! A47 A(25,22,32) 109.5558 estimate D2E/DX2 ! ! A48 A(22,23,24) 121.3405 estimate D2E/DX2 ! ! A49 A(22,23,80) 119.3297 estimate D2E/DX2 ! ! A50 A(24,23,80) 119.3297 estimate D2E/DX2 ! ! A51 A(22,25,26) 109.1497 estimate D2E/DX2 ! ! A52 A(22,25,33) 109.7066 estimate D2E/DX2 ! ! A53 A(22,25,34) 109.1331 estimate D2E/DX2 ! ! A54 A(26,25,33) 109.809 estimate D2E/DX2 ! ! A55 A(26,25,34) 109.2481 estimate D2E/DX2 ! ! A56 A(33,25,34) 109.776 estimate D2E/DX2 ! ! A57 A(25,26,27) 122.3507 estimate D2E/DX2 ! ! A58 A(25,26,28) 131.7447 estimate D2E/DX2 ! ! A59 A(27,26,28) 105.9003 estimate D2E/DX2 ! ! A60 A(26,27,29) 107.4616 estimate D2E/DX2 ! ! A61 A(26,27,35) 126.2773 estimate D2E/DX2 ! ! A62 A(29,27,35) 126.261 estimate D2E/DX2 ! ! A63 A(26,28,30) 109.6426 estimate D2E/DX2 ! ! A64 A(26,28,36) 125.1701 estimate D2E/DX2 ! ! A65 A(30,28,36) 125.1857 estimate D2E/DX2 ! ! A66 A(27,29,30) 111.7467 estimate D2E/DX2 ! ! A67 A(27,29,37) 124.0703 estimate D2E/DX2 ! ! A68 A(30,29,37) 124.1829 estimate D2E/DX2 ! ! A69 A(28,30,29) 105.2485 estimate D2E/DX2 ! ! A70 A(28,30,55) 103.9053 estimate D2E/DX2 ! ! A71 A(29,30,55) 149.8628 estimate D2E/DX2 ! ! A72 A(39,38,48) 119.8867 estimate D2E/DX2 ! ! A73 A(39,38,83) 123.0 estimate D2E/DX2 ! ! A74 A(48,38,83) 117.1134 estimate D2E/DX2 ! ! A75 A(38,39,40) 109.531 estimate D2E/DX2 ! ! A76 A(38,39,42) 109.4006 estimate D2E/DX2 ! ! A77 A(38,39,49) 109.4945 estimate D2E/DX2 ! ! A78 A(40,39,42) 109.3525 estimate D2E/DX2 ! ! A79 A(40,39,49) 109.5423 estimate D2E/DX2 ! ! A80 A(42,39,49) 109.5062 estimate D2E/DX2 ! ! A81 A(39,40,41) 121.1739 estimate D2E/DX2 ! ! A82 A(39,40,89) 119.413 estimate D2E/DX2 ! ! A83 A(41,40,89) 119.413 estimate D2E/DX2 ! ! A84 A(39,42,43) 109.448 estimate D2E/DX2 ! ! A85 A(39,42,50) 109.4678 estimate D2E/DX2 ! ! A86 A(39,42,51) 109.4205 estimate D2E/DX2 ! ! A87 A(43,42,50) 109.4803 estimate D2E/DX2 ! ! A88 A(43,42,51) 109.4645 estimate D2E/DX2 ! ! A89 A(50,42,51) 109.5462 estimate D2E/DX2 ! ! A90 A(42,43,44) 122.2031 estimate D2E/DX2 ! ! A91 A(42,43,45) 131.9388 estimate D2E/DX2 ! ! A92 A(44,43,45) 105.858 estimate D2E/DX2 ! ! A93 A(43,44,46) 107.6187 estimate D2E/DX2 ! ! A94 A(43,44,52) 126.1711 estimate D2E/DX2 ! ! A95 A(46,44,52) 126.2102 estimate D2E/DX2 ! ! A96 A(43,45,47) 109.6316 estimate D2E/DX2 ! ! A97 A(43,45,53) 125.1213 estimate D2E/DX2 ! ! A98 A(47,45,53) 125.2469 estimate D2E/DX2 ! ! A99 A(44,46,47) 111.7826 estimate D2E/DX2 ! ! A100 A(44,46,54) 123.9966 estimate D2E/DX2 ! ! A101 A(47,46,54) 124.2206 estimate D2E/DX2 ! ! A102 A(45,47,46) 105.109 estimate D2E/DX2 ! ! A103 A(45,47,55) 98.8592 estimate D2E/DX2 ! ! A104 A(46,47,55) 155.8446 estimate D2E/DX2 ! ! A105 A(6,55,16) 111.0093 estimate D2E/DX2 ! ! A106 A(6,55,30) 111.5409 estimate D2E/DX2 ! ! A107 A(6,55,47) 107.5975 estimate D2E/DX2 ! ! A108 A(16,55,30) 110.8237 estimate D2E/DX2 ! ! A109 A(16,55,47) 108.2028 estimate D2E/DX2 ! ! A110 A(30,55,47) 107.4887 estimate D2E/DX2 ! ! A111 A(1,56,57) 121.0 estimate D2E/DX2 ! ! A112 A(1,56,58) 85.0 estimate D2E/DX2 ! ! A113 A(57,56,58) 154.0 estimate D2E/DX2 ! ! A114 A(56,58,59) 109.5 estimate D2E/DX2 ! ! A115 A(56,58,60) 109.5 estimate D2E/DX2 ! ! A116 A(56,58,61) 109.5 estimate D2E/DX2 ! ! A117 A(59,58,60) 109.4424 estimate D2E/DX2 ! ! A118 A(59,58,61) 109.4425 estimate D2E/DX2 ! ! A119 A(60,58,61) 109.4424 estimate D2E/DX2 ! ! A120 A(3,62,63) 120.0 estimate D2E/DX2 ! ! A121 A(3,62,64) 120.0 estimate D2E/DX2 ! ! A122 A(63,62,64) 120.0 estimate D2E/DX2 ! ! A123 A(11,65,66) 121.0 estimate D2E/DX2 ! ! A124 A(11,65,67) 85.0 estimate D2E/DX2 ! ! A125 A(66,65,67) 154.0 estimate D2E/DX2 ! ! A126 A(65,67,68) 109.5 estimate D2E/DX2 ! ! A127 A(65,67,69) 109.5 estimate D2E/DX2 ! ! A128 A(65,67,70) 109.5 estimate D2E/DX2 ! ! A129 A(68,67,69) 109.4424 estimate D2E/DX2 ! ! A130 A(68,67,70) 109.4424 estimate D2E/DX2 ! ! A131 A(69,67,70) 109.4425 estimate D2E/DX2 ! ! A132 A(13,71,72) 120.0 estimate D2E/DX2 ! ! A133 A(13,71,73) 120.0 estimate D2E/DX2 ! ! A134 A(72,71,73) 120.0 estimate D2E/DX2 ! ! A135 A(21,74,75) 121.0 estimate D2E/DX2 ! ! A136 A(21,74,76) 85.0 estimate D2E/DX2 ! ! A137 A(75,74,76) 154.0 estimate D2E/DX2 ! ! A138 A(74,76,77) 109.5 estimate D2E/DX2 ! ! A139 A(74,76,78) 109.5 estimate D2E/DX2 ! ! A140 A(74,76,79) 109.5 estimate D2E/DX2 ! ! A141 A(77,76,78) 109.4424 estimate D2E/DX2 ! ! A142 A(77,76,79) 109.4424 estimate D2E/DX2 ! ! A143 A(78,76,79) 109.4424 estimate D2E/DX2 ! ! A144 A(23,80,81) 120.0 estimate D2E/DX2 ! ! A145 A(23,80,82) 120.0 estimate D2E/DX2 ! ! A146 A(81,80,82) 120.0 estimate D2E/DX2 ! ! A147 A(38,83,84) 121.0 estimate D2E/DX2 ! ! A148 A(38,83,85) 85.0 estimate D2E/DX2 ! ! A149 A(84,83,85) 154.0 estimate D2E/DX2 ! ! A150 A(83,85,86) 109.5 estimate D2E/DX2 ! ! A151 A(83,85,87) 109.5 estimate D2E/DX2 ! ! A152 A(83,85,88) 109.5 estimate D2E/DX2 ! ! A153 A(86,85,87) 109.4424 estimate D2E/DX2 ! ! A154 A(86,85,88) 109.4425 estimate D2E/DX2 ! ! A155 A(87,85,88) 109.4424 estimate D2E/DX2 ! ! A156 A(40,89,90) 120.0 estimate D2E/DX2 ! ! A157 A(40,89,91) 120.0 estimate D2E/DX2 ! ! A158 A(90,89,91) 120.0001 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 94.4894 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -25.6318 estimate D2E/DX2 ! ! D3 D(7,1,2,8) -145.6627 estimate D2E/DX2 ! ! D4 D(56,1,2,3) -85.5106 estimate D2E/DX2 ! ! D5 D(56,1,2,5) 154.3682 estimate D2E/DX2 ! ! D6 D(56,1,2,8) 34.3373 estimate D2E/DX2 ! ! D7 D(2,1,56,57) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,56,58) -180.0 estimate D2E/DX2 ! ! D9 D(7,1,56,57) -180.0 estimate D2E/DX2 ! ! D10 D(7,1,56,58) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -39.2899 estimate D2E/DX2 ! ! D12 D(1,2,3,62) 140.7101 estimate D2E/DX2 ! ! D13 D(5,2,3,4) 80.73 estimate D2E/DX2 ! ! D14 D(5,2,3,62) -99.27 estimate D2E/DX2 ! ! D15 D(8,2,3,4) -159.1524 estimate D2E/DX2 ! ! D16 D(8,2,3,62) 20.8476 estimate D2E/DX2 ! ! D17 D(1,2,5,6) 175.1651 estimate D2E/DX2 ! ! D18 D(1,2,5,9) -64.7728 estimate D2E/DX2 ! ! D19 D(1,2,5,10) 55.2167 estimate D2E/DX2 ! ! D20 D(3,2,5,6) 55.1989 estimate D2E/DX2 ! ! D21 D(3,2,5,9) 175.261 estimate D2E/DX2 ! ! D22 D(3,2,5,10) -64.7495 estimate D2E/DX2 ! ! D23 D(8,2,5,6) -64.8542 estimate D2E/DX2 ! ! D24 D(8,2,5,9) 55.2079 estimate D2E/DX2 ! ! D25 D(8,2,5,10) 175.1974 estimate D2E/DX2 ! ! D26 D(2,3,62,63) -12.849 estimate D2E/DX2 ! ! D27 D(2,3,62,64) 167.151 estimate D2E/DX2 ! ! D28 D(4,3,62,63) 167.151 estimate D2E/DX2 ! ! D29 D(4,3,62,64) -12.849 estimate D2E/DX2 ! ! D30 D(2,5,6,55) -164.1187 estimate D2E/DX2 ! ! D31 D(9,5,6,55) 75.7942 estimate D2E/DX2 ! ! D32 D(10,5,6,55) -44.1111 estimate D2E/DX2 ! ! D33 D(5,6,55,16) 48.4696 estimate D2E/DX2 ! ! D34 D(5,6,55,30) -75.6554 estimate D2E/DX2 ! ! D35 D(5,6,55,47) 166.6899 estimate D2E/DX2 ! ! D36 D(17,11,12,13) 75.775 estimate D2E/DX2 ! ! D37 D(17,11,12,15) -45.1197 estimate D2E/DX2 ! ! D38 D(17,11,12,18) -164.625 estimate D2E/DX2 ! ! D39 D(65,11,12,13) -104.225 estimate D2E/DX2 ! ! D40 D(65,11,12,15) 134.8803 estimate D2E/DX2 ! ! D41 D(65,11,12,18) 15.3751 estimate D2E/DX2 ! ! D42 D(12,11,65,66) 0.0 estimate D2E/DX2 ! ! D43 D(12,11,65,67) 180.0 estimate D2E/DX2 ! ! D44 D(17,11,65,66) -179.9999 estimate D2E/DX2 ! ! D45 D(17,11,65,67) 0.0 estimate D2E/DX2 ! ! D46 D(11,12,13,14) 86.7976 estimate D2E/DX2 ! ! D47 D(11,12,13,71) -93.2024 estimate D2E/DX2 ! ! D48 D(15,12,13,14) -153.1599 estimate D2E/DX2 ! ! D49 D(15,12,13,71) 26.8401 estimate D2E/DX2 ! ! D50 D(18,12,13,14) -32.7804 estimate D2E/DX2 ! ! D51 D(18,12,13,71) 147.2196 estimate D2E/DX2 ! ! D52 D(11,12,15,16) 164.4655 estimate D2E/DX2 ! ! D53 D(11,12,15,19) -75.7475 estimate D2E/DX2 ! ! D54 D(11,12,15,20) 43.6979 estimate D2E/DX2 ! ! D55 D(13,12,15,16) 44.2258 estimate D2E/DX2 ! ! D56 D(13,12,15,19) 164.0129 estimate D2E/DX2 ! ! D57 D(13,12,15,20) -76.5417 estimate D2E/DX2 ! ! D58 D(18,12,15,16) -76.1034 estimate D2E/DX2 ! ! D59 D(18,12,15,19) 43.6837 estimate D2E/DX2 ! ! D60 D(18,12,15,20) 163.129 estimate D2E/DX2 ! ! D61 D(12,13,71,72) -62.6226 estimate D2E/DX2 ! ! D62 D(12,13,71,73) 117.3774 estimate D2E/DX2 ! ! D63 D(14,13,71,72) 117.3774 estimate D2E/DX2 ! ! D64 D(14,13,71,73) -62.6226 estimate D2E/DX2 ! ! D65 D(12,15,16,55) 152.6664 estimate D2E/DX2 ! ! D66 D(19,15,16,55) 32.8821 estimate D2E/DX2 ! ! D67 D(20,15,16,55) -86.6125 estimate D2E/DX2 ! ! D68 D(15,16,55,6) 99.63 estimate D2E/DX2 ! ! D69 D(15,16,55,30) -135.8379 estimate D2E/DX2 ! ! D70 D(15,16,55,47) -18.2231 estimate D2E/DX2 ! ! D71 D(31,21,22,23) 97.3197 estimate D2E/DX2 ! ! D72 D(31,21,22,25) -21.7548 estimate D2E/DX2 ! ! D73 D(31,21,22,32) -142.0826 estimate D2E/DX2 ! ! D74 D(74,21,22,23) -82.6803 estimate D2E/DX2 ! ! D75 D(74,21,22,25) 158.2452 estimate D2E/DX2 ! ! D76 D(74,21,22,32) 37.9175 estimate D2E/DX2 ! ! D77 D(22,21,74,75) 0.0 estimate D2E/DX2 ! ! D78 D(22,21,74,76) -180.0 estimate D2E/DX2 ! ! D79 D(31,21,74,75) 180.0 estimate D2E/DX2 ! ! D80 D(31,21,74,76) 0.0 estimate D2E/DX2 ! ! D81 D(21,22,23,24) 138.4183 estimate D2E/DX2 ! ! D82 D(21,22,23,80) -41.5817 estimate D2E/DX2 ! ! D83 D(25,22,23,24) -101.8221 estimate D2E/DX2 ! ! D84 D(25,22,23,80) 78.1779 estimate D2E/DX2 ! ! D85 D(32,22,23,24) 17.8359 estimate D2E/DX2 ! ! D86 D(32,22,23,80) -162.1641 estimate D2E/DX2 ! ! D87 D(21,22,25,26) -179.7533 estimate D2E/DX2 ! ! D88 D(21,22,25,33) -59.3931 estimate D2E/DX2 ! ! D89 D(21,22,25,34) 60.9163 estimate D2E/DX2 ! ! D90 D(23,22,25,26) 60.4071 estimate D2E/DX2 ! ! D91 D(23,22,25,33) -179.2328 estimate D2E/DX2 ! ! D92 D(23,22,25,34) -58.9234 estimate D2E/DX2 ! ! D93 D(32,22,25,26) -59.3472 estimate D2E/DX2 ! ! D94 D(32,22,25,33) 61.0129 estimate D2E/DX2 ! ! D95 D(32,22,25,34) -178.6777 estimate D2E/DX2 ! ! D96 D(22,23,80,81) 53.6668 estimate D2E/DX2 ! ! D97 D(22,23,80,82) -126.3332 estimate D2E/DX2 ! ! D98 D(24,23,80,81) -126.3332 estimate D2E/DX2 ! ! D99 D(24,23,80,82) 53.6668 estimate D2E/DX2 ! ! D100 D(22,25,26,27) 71.5721 estimate D2E/DX2 ! ! D101 D(22,25,26,28) -107.5554 estimate D2E/DX2 ! ! D102 D(33,25,26,27) -48.7251 estimate D2E/DX2 ! ! D103 D(33,25,26,28) 132.1474 estimate D2E/DX2 ! ! D104 D(34,25,26,27) -169.1688 estimate D2E/DX2 ! ! D105 D(34,25,26,28) 11.7038 estimate D2E/DX2 ! ! D106 D(25,26,27,29) -179.1404 estimate D2E/DX2 ! ! D107 D(25,26,27,35) 0.7243 estimate D2E/DX2 ! ! D108 D(28,26,27,29) 0.1827 estimate D2E/DX2 ! ! D109 D(28,26,27,35) -179.9526 estimate D2E/DX2 ! ! D110 D(25,26,28,30) 179.0587 estimate D2E/DX2 ! ! D111 D(25,26,28,36) -1.3835 estimate D2E/DX2 ! ! D112 D(27,26,28,30) -0.1749 estimate D2E/DX2 ! ! D113 D(27,26,28,36) 179.383 estimate D2E/DX2 ! ! D114 D(26,27,29,30) -0.1288 estimate D2E/DX2 ! ! D115 D(26,27,29,37) 179.9299 estimate D2E/DX2 ! ! D116 D(35,27,29,30) -179.9935 estimate D2E/DX2 ! ! D117 D(35,27,29,37) 0.0652 estimate D2E/DX2 ! ! D118 D(26,28,30,29) 0.0994 estimate D2E/DX2 ! ! D119 D(26,28,30,55) -172.1802 estimate D2E/DX2 ! ! D120 D(36,28,30,29) -179.4584 estimate D2E/DX2 ! ! D121 D(36,28,30,55) 8.262 estimate D2E/DX2 ! ! D122 D(27,29,30,28) 0.0197 estimate D2E/DX2 ! ! D123 D(27,29,30,55) 164.9658 estimate D2E/DX2 ! ! D124 D(37,29,30,28) 179.9609 estimate D2E/DX2 ! ! D125 D(37,29,30,55) -15.093 estimate D2E/DX2 ! ! D126 D(28,30,55,6) -8.3118 estimate D2E/DX2 ! ! D127 D(28,30,55,16) -132.5413 estimate D2E/DX2 ! ! D128 D(28,30,55,47) 109.4085 estimate D2E/DX2 ! ! D129 D(29,30,55,6) -173.3515 estimate D2E/DX2 ! ! D130 D(29,30,55,16) 62.419 estimate D2E/DX2 ! ! D131 D(29,30,55,47) -55.6313 estimate D2E/DX2 ! ! D132 D(48,38,39,40) 86.7852 estimate D2E/DX2 ! ! D133 D(48,38,39,42) -33.0629 estimate D2E/DX2 ! ! D134 D(48,38,39,49) -153.0767 estimate D2E/DX2 ! ! D135 D(83,38,39,40) -93.2148 estimate D2E/DX2 ! ! D136 D(83,38,39,42) 146.9372 estimate D2E/DX2 ! ! D137 D(83,38,39,49) 26.9234 estimate D2E/DX2 ! ! D138 D(39,38,83,84) 0.0 estimate D2E/DX2 ! ! D139 D(39,38,83,85) -180.0 estimate D2E/DX2 ! ! D140 D(48,38,83,84) -180.0 estimate D2E/DX2 ! ! D141 D(48,38,83,85) 0.0 estimate D2E/DX2 ! ! D142 D(38,39,40,41) 146.1355 estimate D2E/DX2 ! ! D143 D(38,39,40,89) -33.8645 estimate D2E/DX2 ! ! D144 D(42,39,40,41) -93.987 estimate D2E/DX2 ! ! D145 D(42,39,40,89) 86.013 estimate D2E/DX2 ! ! D146 D(49,39,40,41) 26.0266 estimate D2E/DX2 ! ! D147 D(49,39,40,89) -153.9734 estimate D2E/DX2 ! ! D148 D(38,39,42,43) -102.2993 estimate D2E/DX2 ! ! D149 D(38,39,42,50) 17.6955 estimate D2E/DX2 ! ! D150 D(38,39,42,51) 137.7542 estimate D2E/DX2 ! ! D151 D(40,39,42,43) 137.7431 estimate D2E/DX2 ! ! D152 D(40,39,42,50) -102.2621 estimate D2E/DX2 ! ! D153 D(40,39,42,51) 17.7965 estimate D2E/DX2 ! ! D154 D(49,39,42,43) 17.7073 estimate D2E/DX2 ! ! D155 D(49,39,42,50) 137.7022 estimate D2E/DX2 ! ! D156 D(49,39,42,51) -102.2392 estimate D2E/DX2 ! ! D157 D(39,40,89,90) -42.6053 estimate D2E/DX2 ! ! D158 D(39,40,89,91) 137.3947 estimate D2E/DX2 ! ! D159 D(41,40,89,90) 137.3947 estimate D2E/DX2 ! ! D160 D(41,40,89,91) -42.6053 estimate D2E/DX2 ! ! D161 D(39,42,43,44) -53.1802 estimate D2E/DX2 ! ! D162 D(39,42,43,45) 126.7484 estimate D2E/DX2 ! ! D163 D(50,42,43,44) -173.1673 estimate D2E/DX2 ! ! D164 D(50,42,43,45) 6.7612 estimate D2E/DX2 ! ! D165 D(51,42,43,44) 66.7394 estimate D2E/DX2 ! ! D166 D(51,42,43,45) -113.332 estimate D2E/DX2 ! ! D167 D(42,43,44,46) -179.9959 estimate D2E/DX2 ! ! D168 D(42,43,44,52) 0.0088 estimate D2E/DX2 ! ! D169 D(45,43,44,46) 0.0593 estimate D2E/DX2 ! ! D170 D(45,43,44,52) -179.9359 estimate D2E/DX2 ! ! D171 D(42,43,45,47) -179.9818 estimate D2E/DX2 ! ! D172 D(42,43,45,53) 0.1509 estimate D2E/DX2 ! ! D173 D(44,43,45,47) -0.0447 estimate D2E/DX2 ! ! D174 D(44,43,45,53) -179.912 estimate D2E/DX2 ! ! D175 D(43,44,46,47) -0.0546 estimate D2E/DX2 ! ! D176 D(43,44,46,54) -179.9025 estimate D2E/DX2 ! ! D177 D(52,44,46,47) 179.9407 estimate D2E/DX2 ! ! D178 D(52,44,46,54) 0.0927 estimate D2E/DX2 ! ! D179 D(43,45,47,46) 0.0129 estimate D2E/DX2 ! ! D180 D(43,45,47,55) 176.9852 estimate D2E/DX2 ! ! D181 D(53,45,47,46) 179.88 estimate D2E/DX2 ! ! D182 D(53,45,47,55) -3.1477 estimate D2E/DX2 ! ! D183 D(44,46,47,45) 0.026 estimate D2E/DX2 ! ! D184 D(44,46,47,55) -172.6469 estimate D2E/DX2 ! ! D185 D(54,46,47,45) 179.8736 estimate D2E/DX2 ! ! D186 D(54,46,47,55) 7.2006 estimate D2E/DX2 ! ! D187 D(45,47,55,6) 48.0534 estimate D2E/DX2 ! ! D188 D(45,47,55,16) 168.0687 estimate D2E/DX2 ! ! D189 D(45,47,55,30) -72.1978 estimate D2E/DX2 ! ! D190 D(46,47,55,6) -139.105 estimate D2E/DX2 ! ! D191 D(46,47,55,16) -19.0897 estimate D2E/DX2 ! ! D192 D(46,47,55,30) 100.6438 estimate D2E/DX2 ! ! D193 D(1,56,58,59) -90.0 estimate D2E/DX2 ! ! D194 D(1,56,58,60) 30.0 estimate D2E/DX2 ! ! D195 D(1,56,58,61) 150.0 estimate D2E/DX2 ! ! D196 D(57,56,58,59) 90.0001 estimate D2E/DX2 ! ! D197 D(57,56,58,60) -150.0 estimate D2E/DX2 ! ! D198 D(57,56,58,61) -30.0 estimate D2E/DX2 ! ! D199 D(11,65,67,68) -90.0 estimate D2E/DX2 ! ! D200 D(11,65,67,69) 30.0 estimate D2E/DX2 ! ! D201 D(11,65,67,70) 150.0 estimate D2E/DX2 ! ! D202 D(66,65,67,68) 89.9999 estimate D2E/DX2 ! ! D203 D(66,65,67,69) -150.0001 estimate D2E/DX2 ! ! D204 D(66,65,67,70) -30.0001 estimate D2E/DX2 ! ! D205 D(21,74,76,77) -90.0001 estimate D2E/DX2 ! ! D206 D(21,74,76,78) 29.9999 estimate D2E/DX2 ! ! D207 D(21,74,76,79) 150.0 estimate D2E/DX2 ! ! D208 D(75,74,76,77) 90.0 estimate D2E/DX2 ! ! D209 D(75,74,76,78) -150.0 estimate D2E/DX2 ! ! D210 D(75,74,76,79) -29.9999 estimate D2E/DX2 ! ! D211 D(38,83,85,86) -90.0 estimate D2E/DX2 ! ! D212 D(38,83,85,87) 30.0 estimate D2E/DX2 ! ! D213 D(38,83,85,88) 150.0 estimate D2E/DX2 ! ! D214 D(84,83,85,86) 90.0001 estimate D2E/DX2 ! ! D215 D(84,83,85,87) -149.9999 estimate D2E/DX2 ! ! D216 D(84,83,85,88) -29.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 476 maximum allowed number of steps= 546. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:07:31 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.378000 3.219000 -0.467000 2 6 0 2.107000 2.964000 -1.204000 3 6 0 1.960000 3.988000 -2.332000 4 8 0 2.280000 5.149000 -2.175000 5 6 0 0.925000 3.088000 -0.240000 6 16 0 -0.625000 2.920000 -1.160000 7 1 0 3.373000 3.772000 0.341000 8 1 0 2.128000 1.969000 -1.623000 9 1 0 0.986000 2.312000 0.507000 10 1 0 0.953000 4.053000 0.242000 11 7 0 -2.413000 9.317000 0.499000 12 6 0 -1.882000 8.207000 1.339000 13 6 0 -0.466000 8.559000 1.812000 14 8 0 -0.286000 9.206000 2.825000 15 6 0 -1.865000 6.915000 0.510000 16 16 0 -0.825000 5.669000 1.313000 17 1 0 -2.096000 9.429000 -0.422000 18 1 0 -2.522000 8.073000 2.198000 19 1 0 -2.869000 6.536000 0.428000 20 1 0 -1.484000 7.124000 -0.477000 21 7 0 -2.511000 -3.479000 1.962000 22 6 0 -2.784000 -2.016000 2.053000 23 6 0 -3.396000 -1.523000 0.744000 24 8 0 -4.318000 -0.733000 0.736000 25 6 0 -1.476000 -1.264000 2.290000 26 6 0 -1.764000 0.208000 2.386000 27 7 0 -2.408000 0.768000 3.478000 28 6 0 -1.514000 1.246000 1.524000 29 6 0 -2.526000 2.088000 3.244000 30 7 0 -1.997000 2.431000 2.067000 31 1 0 -1.612000 -3.796000 1.734000 32 1 0 -3.465000 -1.823000 2.869000 33 1 0 -1.019000 -1.608000 3.206000 34 1 0 -0.809000 -1.443000 1.459000 35 1 0 -2.722000 0.290000 4.274000 36 1 0 -1.012000 1.157000 0.573000 37 1 0 -2.991000 2.784000 3.926000 38 7 0 -7.401000 0.596000 -0.643000 39 6 0 -7.445000 1.887000 -1.385000 40 6 0 -8.562000 1.839000 -2.429000 41 8 0 -9.198000 2.834000 -2.716000 42 6 0 -6.104000 2.116000 -2.087000 43 6 0 -5.294000 3.113000 -1.306000 44 7 0 -5.795000 4.354000 -0.950000 45 6 0 -4.016000 3.066000 -0.804000 46 6 0 -4.834000 5.000000 -0.266000 47 7 0 -3.727000 4.260000 -0.147000 48 1 0 -6.877000 -0.152000 -0.996000 49 1 0 -7.632000 2.694000 -0.693000 50 1 0 -5.565000 1.182000 -2.147000 51 1 0 -6.280000 2.496000 -3.082000 52 1 0 -6.689000 4.699000 -1.159000 53 1 0 -3.338000 2.230000 -0.906000 54 1 0 -4.946000 5.994000 0.139000 55 30 0 -1.783000 3.781000 0.562000 56 6 0 4.555425 2.723687 -0.855021 57 8 0 4.646437 2.020213 -1.858655 58 6 0 5.105829 3.440722 0.352033 59 1 0 5.402392 4.451270 0.071066 60 1 0 4.340542 3.489345 1.126677 61 1 0 5.972955 2.900569 0.732070 62 7 0 1.465140 3.593083 -3.524332 63 1 0 1.378110 2.608931 -3.734025 64 1 0 1.181942 4.281778 -4.206679 65 6 0 -3.320091 10.192045 0.939123 66 8 0 -3.767333 10.119512 2.081557 67 6 0 -3.206330 10.800986 -0.435764 68 1 0 -2.425201 11.561206 -0.433505 69 1 0 -2.954678 10.024353 -1.157991 70 1 0 -4.156766 11.258175 -0.710991 71 7 0 0.597398 8.143488 1.091559 72 1 0 0.772305 7.155831 0.973061 73 1 0 1.218069 8.820280 0.671060 74 6 0 -3.445076 -4.407815 2.178861 75 8 0 -4.596618 -4.091691 2.469478 76 6 0 -2.342553 -5.395186 1.889713 77 1 0 -2.323831 -5.617541 0.822798 78 1 0 -1.384835 -4.968933 2.188351 79 1 0 -2.520945 -6.313782 2.448693 80 7 0 -2.901962 -1.974632 -0.428371 81 1 0 -2.830788 -2.967863 -0.597270 82 1 0 -2.603522 -1.319289 -1.136580 83 6 0 -8.051617 0.394772 0.505229 84 8 0 -8.730614 1.284810 1.012415 85 6 0 -7.459204 -0.990696 0.445292 86 1 0 -8.137471 -1.653498 -0.092059 87 1 0 -6.500933 -0.954560 -0.072888 88 1 0 -7.310397 -1.366883 1.457438 89 7 0 -8.846346 0.670537 -3.042468 90 1 0 -8.097649 0.070329 -3.357590 91 1 0 -9.807776 0.396563 -3.186310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0511194 0.0344494 0.0250418 Leave Link 202 at Sat Jan 4 23:07:31 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) General basis read from cards: (5D, 7F) Centers: 2 3 5 12 13 15 22 23 25 26 Centers: 28 29 39 40 42 43 45 46 56 58 Centers: 65 67 74 76 83 85 1 11 21 27 Centers: 30 38 44 47 62 71 80 89 7 8 Centers: 9 10 17 18 19 20 31 32 33 34 Centers: 35 36 37 48 49 50 51 52 53 54 Centers: 59 60 61 63 64 68 69 70 72 73 Centers: 77 78 79 81 82 86 87 88 90 91 Centers: 4 14 24 41 57 66 75 84 6 16 6-31G* **** Centers: 55 SDD **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 7 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 16 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 16 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 7 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 7 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 7 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 7 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 7 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 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 30 20 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 34.1500000 399.98728200 0.00000000 2 14.5900000 85.48565500 0.00000000 P - F 2 39.7800000 277.14896000 0.00000000 2 14.9500000 69.05220500 0.00000000 D - F 2 43.8000000 -34.14934900 0.00000000 2 14.9800000 -3.29183100 0.00000000 56 6 No pseudopotential on this center. 57 8 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 7 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 8 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 1 No pseudopotential on this center. 71 7 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. 74 6 No pseudopotential on this center. 75 8 No pseudopotential on this center. 76 6 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 1 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 7 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 1 No pseudopotential on this center. 83 6 No pseudopotential on this center. 84 8 No pseudopotential on this center. 85 6 No pseudopotential on this center. 86 1 No pseudopotential on this center. 87 1 No pseudopotential on this center. 88 1 No pseudopotential on this center. 89 7 No pseudopotential on this center. 90 1 No pseudopotential on this center. 91 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7642.4660218883 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6682 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.10D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 429 GePol: Fraction of low-weight points (<1% of avg) = 6.42% GePol: Cavity surface area = 855.987 Ang**2 GePol: Cavity volume = 951.305 Ang**3 Leave Link 301 at Sat Jan 4 23:07:31 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27660 LenP2D= 84268. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 791 791 791 791 791 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:07:32 2025, MaxMem= 4026531840 cpu: 21.0 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:07:32 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3297.82961125843 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Sat Jan 4 23:07:34 2025, MaxMem= 4026531840 cpu: 52.4 elap: 2.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 133947372. Iteration 1 A*A^-1 deviation from unit magnitude is 1.33D-14 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 6.52D-15 for 6026 255. Iteration 1 A^-1*A deviation from unit magnitude is 1.31D-14 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 7.44D-15 for 6314 3603. E= -3296.82872862854 DIIS: error= 2.45D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3296.82872862854 IErMin= 1 ErrMin= 2.45D-02 ErrMax= 2.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D+00 BMatP= 1.50D+00 IDIUse=3 WtCom= 7.55D-01 WtEn= 2.45D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.215 Goal= None Shift= 0.000 GapD= 0.215 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.33D-03 MaxDP=1.96D-01 OVMax= 2.03D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 8.29D-04 CP: 9.95D-01 E= -3297.28755103362 Delta-E= -0.458822405080 Rises=F Damp=T DIIS: error= 1.04D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3297.28755103362 IErMin= 2 ErrMin= 1.04D-02 ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-01 BMatP= 1.50D+00 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 Coeff-Com: -0.624D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.559D+00 0.156D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=9.80D-04 MaxDP=5.74D-02 DE=-4.59D-01 OVMax= 1.53D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 7.65D-04 CP: 9.85D-01 1.72D+00 E= -3297.99009075566 Delta-E= -0.702539722044 Rises=F Damp=F DIIS: error= 6.70D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3297.99009075566 IErMin= 3 ErrMin= 6.70D-03 ErrMax= 6.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 2.90D-01 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.70D-02 Coeff-Com: -0.359D+00 0.889D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.335D+00 0.830D+00 0.505D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.70D-04 MaxDP=2.71D-02 DE=-7.03D-01 OVMax= 4.74D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.17D-04 CP: 9.88D-01 1.76D+00 5.53D-01 E= -3298.06762792756 Delta-E= -0.077537171903 Rises=F Damp=F DIIS: error= 2.26D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.06762792756 IErMin= 4 ErrMin= 2.26D-03 ErrMax= 2.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-02 BMatP= 1.01D-01 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.26D-02 Coeff-Com: -0.864D-01 0.222D+00 0.294D+00 0.570D+00 Coeff-En: 0.000D+00 0.000D+00 0.126D+00 0.874D+00 Coeff: -0.845D-01 0.217D+00 0.291D+00 0.577D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=1.13D-02 DE=-7.75D-02 OVMax= 1.77D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 9.58D-05 CP: 9.87D-01 1.69D+00 6.38D-01 6.32D-01 E= -3298.07979913603 Delta-E= -0.012171208469 Rises=F Damp=F DIIS: error= 7.40D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.07979913603 IErMin= 5 ErrMin= 7.40D-04 ErrMax= 7.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 1.58D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.40D-03 Coeff-Com: -0.604D-02 0.233D-01 0.116D+00 0.341D+00 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.179D-01 0.982D+00 Coeff: -0.600D-02 0.232D-01 0.115D+00 0.339D+00 0.529D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.48D-05 MaxDP=4.43D-03 DE=-1.22D-02 OVMax= 4.52D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.17D-05 CP: 9.87D-01 1.71D+00 6.39D-01 6.81D-01 6.63D-01 E= -3298.08090288479 Delta-E= -0.001103748760 Rises=F Damp=F DIIS: error= 2.42D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.08090288479 IErMin= 6 ErrMin= 2.42D-04 ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 1.69D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 Coeff-Com: 0.291D-02-0.270D-02 0.411D-01 0.138D+00 0.287D+00 0.534D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.291D-02-0.270D-02 0.410D-01 0.138D+00 0.286D+00 0.535D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=8.53D-04 DE=-1.10D-03 OVMax= 1.08D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 8.31D-06 CP: 9.87D-01 1.71D+00 6.42D-01 6.85D-01 6.46D-01 CP: 7.13D-01 E= -3298.08096084922 Delta-E= -0.000057964426 Rises=F Damp=F DIIS: error= 6.49D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.08096084922 IErMin= 7 ErrMin= 6.49D-05 ErrMax= 6.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.18D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.482D-02 0.104D-01 0.391D-01 0.105D+00 0.299D+00 Coeff-Com: 0.548D+00 Coeff: 0.266D-02-0.482D-02 0.104D-01 0.391D-01 0.105D+00 0.299D+00 Coeff: 0.548D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.86D-06 MaxDP=3.41D-04 DE=-5.80D-05 OVMax= 4.73D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.55D-06 CP: 9.87D-01 1.71D+00 6.43D-01 6.86D-01 6.54D-01 CP: 7.32D-01 6.78D-01 E= -3298.08096883700 Delta-E= -0.000007987777 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.08096883700 IErMin= 8 ErrMin= 2.00D-05 ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.221D-02 0.301D-02 0.111D-01 0.378D-01 0.119D+00 Coeff-Com: 0.280D+00 0.550D+00 Coeff: 0.116D-02-0.221D-02 0.301D-02 0.111D-01 0.378D-01 0.119D+00 Coeff: 0.280D+00 0.550D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.26D-04 DE=-7.99D-06 OVMax= 1.44D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.13D-07 CP: 9.87D-01 1.71D+00 6.43D-01 6.86D-01 6.59D-01 CP: 7.29D-01 7.02D-01 6.67D-01 E= -3298.08096941274 Delta-E= -0.000000575745 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.08096941274 IErMin= 9 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 7.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.570D-03 0.460D-03 0.113D-02 0.830D-02 0.277D-01 Coeff-Com: 0.826D-01 0.310D+00 0.570D+00 Coeff: 0.292D-03-0.570D-03 0.460D-03 0.113D-02 0.830D-02 0.277D-01 Coeff: 0.826D-01 0.310D+00 0.570D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.47D-07 MaxDP=4.94D-05 DE=-5.76D-07 OVMax= 4.99D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.22D-07 CP: 9.87D-01 1.71D+00 6.43D-01 6.86D-01 6.59D-01 CP: 7.35D-01 6.98D-01 7.17D-01 7.53D-01 E= -3298.08096948366 Delta-E= -0.000000070917 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.08096948366 IErMin=10 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-04-0.121D-03-0.793D-04-0.670D-03 0.610D-03 0.260D-02 Coeff-Com: 0.141D-01 0.118D+00 0.342D+00 0.523D+00 Coeff: 0.572D-04-0.121D-03-0.793D-04-0.670D-03 0.610D-03 0.260D-02 Coeff: 0.141D-01 0.118D+00 0.342D+00 0.523D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=1.65D-05 DE=-7.09D-08 OVMax= 1.51D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.86D-08 CP: 9.87D-01 1.71D+00 6.43D-01 6.86D-01 6.59D-01 CP: 7.34D-01 7.05D-01 7.34D-01 7.93D-01 6.90D-01 E= -3298.08096949536 Delta-E= -0.000000011698 Rises=F Damp=F DIIS: error= 6.56D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.08096949536 IErMin=11 ErrMin= 6.56D-07 ErrMax= 6.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-10 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-05 0.168D-04-0.821D-04-0.471D-03-0.642D-03-0.192D-02 Coeff-Com: -0.294D-02 0.243D-01 0.102D+00 0.244D+00 0.636D+00 Coeff: -0.938D-05 0.168D-04-0.821D-04-0.471D-03-0.642D-03-0.192D-02 Coeff: -0.294D-02 0.243D-01 0.102D+00 0.244D+00 0.636D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=3.83D-06 DE=-1.17D-08 OVMax= 4.94D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.15D-08 CP: 9.87D-01 1.71D+00 6.43D-01 6.86D-01 6.59D-01 CP: 7.34D-01 7.03D-01 7.39D-01 8.11D-01 7.12D-01 CP: 8.05D-01 E= -3298.08096949581 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3298.08096949581 IErMin=12 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 8.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.936D-05 0.180D-04-0.390D-04-0.206D-03-0.403D-03-0.130D-02 Coeff-Com: -0.293D-02 0.270D-02 0.249D-01 0.858D-01 0.354D+00 0.538D+00 Coeff: -0.936D-05 0.180D-04-0.390D-04-0.206D-03-0.403D-03-0.130D-02 Coeff: -0.293D-02 0.270D-02 0.249D-01 0.858D-01 0.354D+00 0.538D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=1.21D-06 DE=-4.51D-10 OVMax= 1.85D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 9.87D-01 1.71D+00 6.43D-01 6.86D-01 6.59D-01 CP: 7.34D-01 7.04D-01 7.39D-01 8.13D-01 7.21D-01 CP: 8.48D-01 6.94D-01 E= -3298.08096949605 Delta-E= -0.000000000244 Rises=F Damp=F DIIS: error= 9.29D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3298.08096949605 IErMin=13 ErrMin= 9.29D-08 ErrMax= 9.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-05 0.693D-05-0.107D-04-0.572D-04-0.136D-03-0.474D-03 Coeff-Com: -0.124D-02-0.122D-02 0.166D-02 0.181D-01 0.123D+00 0.297D+00 Coeff-Com: 0.563D+00 Coeff: -0.352D-05 0.693D-05-0.107D-04-0.572D-04-0.136D-03-0.474D-03 Coeff: -0.124D-02-0.122D-02 0.166D-02 0.181D-01 0.123D+00 0.297D+00 Coeff: 0.563D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.83D-09 MaxDP=5.12D-07 DE=-2.44D-10 OVMax= 5.81D-07 Error on total polarization charges = 0.01178 SCF Done: E(RB3LYP) = -3298.08096950 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0271 KE= 3.211104516354D+03 PE=-2.305468503147D+04 EE= 8.903033523733D+03 Leave Link 502 at Sat Jan 4 23:09:06 2025, MaxMem= 4026531840 cpu: 2092.5 elap: 91.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:09:06 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 -- -88.80296 -88.79819 -19.13375 -19.13026 -19.12778 Alpha occ. eigenvalues -- -19.12724 -19.12685 -19.12089 -19.11708 -19.10419 Alpha occ. eigenvalues -- -14.40687 -14.40633 -14.36522 -14.36163 -14.34476 Alpha occ. eigenvalues -- -14.33970 -14.33874 -14.33818 -14.33609 -14.33413 Alpha occ. eigenvalues -- -14.33298 -14.30482 -10.29480 -10.29318 -10.28903 Alpha occ. eigenvalues -- -10.28866 -10.28825 -10.28719 -10.28037 -10.27776 Alpha occ. eigenvalues -- -10.26830 -10.26666 -10.23563 -10.23422 -10.22940 Alpha occ. eigenvalues -- -10.22764 -10.21815 -10.21408 -10.21148 -10.20989 Alpha occ. eigenvalues -- -10.20677 -10.20665 -10.19403 -10.19128 -10.19037 Alpha occ. eigenvalues -- -10.18857 -10.18725 -10.18204 -7.88035 -7.87670 Alpha occ. eigenvalues -- -5.84442 -5.84080 -5.83936 -5.83615 -5.83527 Alpha occ. eigenvalues -- -5.83276 -5.03604 -3.22592 -3.22430 -3.22238 Alpha occ. eigenvalues -- -1.05653 -1.05002 -1.04948 -1.04708 -1.04625 Alpha occ. eigenvalues -- -1.04367 -1.04346 -1.04271 -1.03727 -1.03412 Alpha occ. eigenvalues -- -0.95889 -0.95337 -0.95098 -0.94797 -0.90720 Alpha occ. eigenvalues -- -0.90429 -0.89999 -0.89915 -0.89602 -0.88370 Alpha occ. eigenvalues -- -0.82910 -0.82707 -0.80920 -0.80333 -0.77300 Alpha occ. eigenvalues -- -0.77083 -0.73755 -0.73411 -0.71788 -0.71558 Alpha occ. eigenvalues -- -0.67302 -0.66708 -0.66577 -0.66498 -0.65192 Alpha occ. eigenvalues -- -0.64736 -0.62584 -0.62444 -0.62241 -0.61905 Alpha occ. eigenvalues -- -0.61313 -0.61198 -0.59820 -0.59525 -0.59110 Alpha occ. eigenvalues -- -0.58921 -0.57102 -0.56958 -0.56199 -0.55879 Alpha occ. eigenvalues -- -0.54284 -0.53963 -0.53562 -0.52945 -0.52731 Alpha occ. eigenvalues -- -0.51961 -0.50421 -0.50102 -0.50054 -0.49608 Alpha occ. eigenvalues -- -0.49333 -0.49097 -0.48914 -0.48663 -0.47960 Alpha occ. eigenvalues -- -0.47604 -0.47445 -0.47282 -0.47091 -0.46921 Alpha occ. eigenvalues -- -0.46645 -0.46388 -0.46193 -0.46098 -0.45828 Alpha occ. eigenvalues -- -0.45604 -0.45301 -0.45086 -0.44574 -0.44162 Alpha occ. eigenvalues -- -0.43997 -0.43949 -0.43724 -0.43662 -0.43600 Alpha occ. eigenvalues -- -0.43244 -0.43196 -0.43170 -0.43022 -0.42546 Alpha occ. eigenvalues -- -0.42404 -0.41802 -0.41177 -0.40924 -0.40562 Alpha occ. eigenvalues -- -0.39807 -0.39270 -0.38956 -0.37940 -0.37569 Alpha occ. eigenvalues -- -0.37108 -0.36883 -0.36762 -0.36613 -0.36398 Alpha occ. eigenvalues -- -0.36135 -0.36124 -0.35808 -0.35261 -0.34803 Alpha occ. eigenvalues -- -0.34343 -0.34040 -0.33327 -0.32561 -0.32039 Alpha occ. eigenvalues -- -0.31551 -0.30956 -0.29021 -0.28242 -0.28053 Alpha occ. eigenvalues -- -0.27089 -0.26605 -0.26353 -0.26290 -0.26049 Alpha occ. eigenvalues -- -0.25754 -0.25729 -0.25436 -0.25395 -0.25159 Alpha occ. eigenvalues -- -0.24583 -0.24448 -0.24160 -0.23997 -0.23721 Alpha occ. eigenvalues -- -0.23385 -0.22309 -0.20715 -0.20325 Alpha virt. eigenvalues -- -0.01350 -0.01022 -0.00739 -0.00637 -0.00226 Alpha virt. eigenvalues -- 0.00449 0.01330 0.01818 0.02063 0.02341 Alpha virt. eigenvalues -- 0.02717 0.02940 0.03423 0.04921 0.05346 Alpha virt. eigenvalues -- 0.06093 0.06692 0.06941 0.07083 0.07402 Alpha virt. eigenvalues -- 0.08098 0.08593 0.08896 0.09198 0.09644 Alpha virt. eigenvalues -- 0.09653 0.11069 0.11275 0.11733 0.12022 Alpha virt. eigenvalues -- 0.12490 0.13085 0.13366 0.13844 0.13986 Alpha virt. eigenvalues -- 0.14176 0.14204 0.14489 0.14692 0.14847 Alpha virt. eigenvalues -- 0.15012 0.15142 0.15454 0.15521 0.15937 Alpha virt. eigenvalues -- 0.16129 0.16475 0.16630 0.16998 0.17306 Alpha virt. eigenvalues -- 0.17574 0.17844 0.18241 0.18380 0.18933 Alpha virt. eigenvalues -- 0.19203 0.19387 0.19686 0.20020 0.20268 Alpha virt. eigenvalues -- 0.20568 0.20600 0.20957 0.21376 0.21546 Alpha virt. eigenvalues -- 0.21952 0.22474 0.22539 0.22905 0.23531 Alpha virt. eigenvalues -- 0.23783 0.23934 0.24701 0.24995 0.25095 Alpha virt. eigenvalues -- 0.25488 0.25688 0.25787 0.25873 0.26559 Alpha virt. eigenvalues -- 0.27025 0.27554 0.27857 0.28254 0.28627 Alpha virt. eigenvalues -- 0.28944 0.29606 0.30213 0.30630 0.30763 Alpha virt. eigenvalues -- 0.31381 0.32052 0.32510 0.33489 0.34168 Alpha virt. eigenvalues -- 0.34729 0.35351 0.35642 0.35820 0.36074 Alpha virt. eigenvalues -- 0.36870 0.37285 0.37959 0.38189 0.39685 Alpha virt. eigenvalues -- 0.40166 0.40251 0.41238 0.41900 0.42193 Alpha virt. eigenvalues -- 0.42793 0.43228 0.44333 0.44709 0.46411 Alpha virt. eigenvalues -- 0.48902 0.49133 0.49475 0.50328 0.50414 Alpha virt. eigenvalues -- 0.50743 0.51321 0.51402 0.51644 0.52265 Alpha virt. eigenvalues -- 0.52813 0.53073 0.53201 0.53394 0.53698 Alpha virt. eigenvalues -- 0.54014 0.54368 0.54876 0.54981 0.55119 Alpha virt. eigenvalues -- 0.55253 0.55669 0.55941 0.56486 0.57106 Alpha virt. eigenvalues -- 0.57518 0.58220 0.58831 0.59025 0.59603 Alpha virt. eigenvalues -- 0.59646 0.59941 0.60147 0.60392 0.60837 Alpha virt. eigenvalues -- 0.61137 0.61390 0.61919 0.62570 0.62814 Alpha virt. eigenvalues -- 0.62903 0.63107 0.63146 0.63640 0.64150 Alpha virt. eigenvalues -- 0.64592 0.65530 0.65854 0.66280 0.66632 Alpha virt. eigenvalues -- 0.66992 0.67145 0.67785 0.68367 0.68562 Alpha virt. eigenvalues -- 0.68743 0.69166 0.69173 0.69379 0.69672 Alpha virt. eigenvalues -- 0.69872 0.70412 0.70504 0.70961 0.71177 Alpha virt. eigenvalues -- 0.71305 0.71362 0.71677 0.72463 0.72502 Alpha virt. eigenvalues -- 0.73307 0.73559 0.74090 0.74421 0.74774 Alpha virt. eigenvalues -- 0.75344 0.75854 0.76293 0.76553 0.77167 Alpha virt. eigenvalues -- 0.77475 0.77704 0.78348 0.78546 0.78849 Alpha virt. eigenvalues -- 0.79224 0.79525 0.79726 0.80546 0.80907 Alpha virt. eigenvalues -- 0.81361 0.81655 0.81764 0.82071 0.82462 Alpha virt. eigenvalues -- 0.82812 0.83296 0.83939 0.84272 0.84623 Alpha virt. eigenvalues -- 0.84755 0.85181 0.85399 0.85569 0.85862 Alpha virt. eigenvalues -- 0.86077 0.86204 0.86434 0.86706 0.86718 Alpha virt. eigenvalues -- 0.87044 0.87268 0.87559 0.87871 0.88289 Alpha virt. eigenvalues -- 0.88563 0.88845 0.89360 0.89403 0.89562 Alpha virt. eigenvalues -- 0.89861 0.90283 0.90711 0.90798 0.91270 Alpha virt. eigenvalues -- 0.91682 0.91787 0.92199 0.92299 0.92560 Alpha virt. eigenvalues -- 0.92786 0.92807 0.93211 0.93565 0.93717 Alpha virt. eigenvalues -- 0.94059 0.94318 0.94652 0.94837 0.95288 Alpha virt. eigenvalues -- 0.95470 0.95682 0.96094 0.96429 0.96862 Alpha virt. eigenvalues -- 0.97152 0.97801 0.98006 0.98292 0.98898 Alpha virt. eigenvalues -- 0.99309 1.00098 1.00723 1.01184 1.01305 Alpha virt. eigenvalues -- 1.01510 1.01956 1.02637 1.02794 1.03542 Alpha virt. eigenvalues -- 1.03669 1.03948 1.04299 1.04467 1.05088 Alpha virt. eigenvalues -- 1.05296 1.05435 1.06154 1.06357 1.06690 Alpha virt. eigenvalues -- 1.06998 1.07050 1.07505 1.07615 1.08446 Alpha virt. eigenvalues -- 1.08853 1.09074 1.10021 1.10320 1.10708 Alpha virt. eigenvalues -- 1.11496 1.11906 1.12843 1.13007 1.13347 Alpha virt. eigenvalues -- 1.13839 1.14889 1.15461 1.16113 1.16773 Alpha virt. eigenvalues -- 1.18106 1.18460 1.18785 1.19653 1.19960 Alpha virt. eigenvalues -- 1.20748 1.21074 1.22414 1.23194 1.24033 Alpha virt. eigenvalues -- 1.24160 1.25101 1.26955 1.27126 1.27674 Alpha virt. eigenvalues -- 1.28131 1.29050 1.29984 1.30896 1.32138 Alpha virt. eigenvalues -- 1.32529 1.32760 1.33874 1.33941 1.34497 Alpha virt. eigenvalues -- 1.34757 1.35728 1.35862 1.37459 1.37638 Alpha virt. eigenvalues -- 1.38399 1.38667 1.38933 1.39727 1.40249 Alpha virt. eigenvalues -- 1.40610 1.41149 1.41565 1.42352 1.42953 Alpha virt. eigenvalues -- 1.43259 1.43846 1.44360 1.45344 1.46208 Alpha virt. eigenvalues -- 1.46479 1.47399 1.48012 1.48399 1.48746 Alpha virt. eigenvalues -- 1.49096 1.51190 1.51653 1.51904 1.52254 Alpha virt. eigenvalues -- 1.52893 1.53885 1.54963 1.56210 1.58229 Alpha virt. eigenvalues -- 1.58653 1.60459 1.60702 1.61733 1.61962 Alpha virt. eigenvalues -- 1.62966 1.63145 1.64083 1.64143 1.64913 Alpha virt. eigenvalues -- 1.66375 1.66408 1.66777 1.67640 1.68650 Alpha virt. eigenvalues -- 1.68787 1.69129 1.69567 1.70594 1.71250 Alpha virt. eigenvalues -- 1.71777 1.72520 1.72938 1.73423 1.74176 Alpha virt. eigenvalues -- 1.74476 1.75143 1.75547 1.75819 1.76008 Alpha virt. eigenvalues -- 1.76456 1.76653 1.77617 1.77835 1.77983 Alpha virt. eigenvalues -- 1.78822 1.79828 1.79972 1.80267 1.80745 Alpha virt. eigenvalues -- 1.80869 1.81389 1.81717 1.82322 1.83140 Alpha virt. eigenvalues -- 1.83852 1.84129 1.84322 1.85048 1.85734 Alpha virt. eigenvalues -- 1.85929 1.86692 1.87839 1.87982 1.89980 Alpha virt. eigenvalues -- 1.90254 1.90489 1.90807 1.91261 1.91775 Alpha virt. eigenvalues -- 1.92348 1.92791 1.92974 1.93265 1.93315 Alpha virt. eigenvalues -- 1.93933 1.94323 1.94645 1.95101 1.95263 Alpha virt. eigenvalues -- 1.95811 1.95989 1.96631 1.96748 1.98721 Alpha virt. eigenvalues -- 1.99602 2.00174 2.00733 2.01444 2.02453 Alpha virt. eigenvalues -- 2.02899 2.03301 2.03625 2.04499 2.05164 Alpha virt. eigenvalues -- 2.05466 2.05846 2.06443 2.06647 2.07043 Alpha virt. eigenvalues -- 2.07393 2.08055 2.08873 2.09462 2.09990 Alpha virt. eigenvalues -- 2.10171 2.11565 2.12004 2.12369 2.12628 Alpha virt. eigenvalues -- 2.12738 2.13395 2.13991 2.14372 2.14871 Alpha virt. eigenvalues -- 2.15258 2.15617 2.16153 2.16406 2.16613 Alpha virt. eigenvalues -- 2.17141 2.17227 2.18068 2.18478 2.19437 Alpha virt. eigenvalues -- 2.19801 2.20165 2.21093 2.22013 2.23162 Alpha virt. eigenvalues -- 2.23800 2.24457 2.24790 2.24928 2.25574 Alpha virt. eigenvalues -- 2.25785 2.26390 2.26972 2.27411 2.28807 Alpha virt. eigenvalues -- 2.29091 2.29543 2.30016 2.30874 2.31258 Alpha virt. eigenvalues -- 2.31540 2.32397 2.33312 2.35230 2.35660 Alpha virt. eigenvalues -- 2.35952 2.36238 2.36369 2.36910 2.37901 Alpha virt. eigenvalues -- 2.38586 2.39083 2.39704 2.42039 2.42563 Alpha virt. eigenvalues -- 2.42607 2.43243 2.43744 2.45269 2.45871 Alpha virt. eigenvalues -- 2.46149 2.48373 2.49502 2.50007 2.50964 Alpha virt. eigenvalues -- 2.52832 2.54177 2.55498 2.56352 2.56523 Alpha virt. eigenvalues -- 2.57473 2.59245 2.59510 2.59967 2.62358 Alpha virt. eigenvalues -- 2.64211 2.65435 2.66122 2.66372 2.66573 Alpha virt. eigenvalues -- 2.67133 2.67571 2.67801 2.67919 2.68822 Alpha virt. eigenvalues -- 2.69251 2.69705 2.69878 2.70577 2.70783 Alpha virt. eigenvalues -- 2.71063 2.71481 2.71860 2.71940 2.73095 Alpha virt. eigenvalues -- 2.73270 2.74383 2.75488 2.75724 2.76518 Alpha virt. eigenvalues -- 2.78758 2.84491 2.84813 2.84932 2.85602 Alpha virt. eigenvalues -- 2.88631 2.89238 2.91362 2.92363 2.93087 Alpha virt. eigenvalues -- 2.93701 2.97192 2.98036 2.99666 3.00110 Alpha virt. eigenvalues -- 3.01145 3.01882 3.02928 3.05042 3.05673 Alpha virt. eigenvalues -- 3.07101 3.07855 3.08363 3.08887 3.09121 Alpha virt. eigenvalues -- 3.09215 3.09245 3.09934 3.11526 3.11949 Alpha virt. eigenvalues -- 3.13137 3.13486 3.15187 3.16528 3.19713 Alpha virt. eigenvalues -- 3.24390 3.87053 69.02948 69.05139 69.06999 Alpha virt. eigenvalues -- 88.38682 Condensed to atoms (all electrons): Mulliken charges: 1 1 N -0.543433 2 C -0.051774 3 C 0.556389 4 O -0.524063 5 C -0.439449 6 S -0.281574 7 H 0.360902 8 H 0.161556 9 H 0.188352 10 H 0.207906 11 N -0.555202 12 C -0.008707 13 C 0.497786 14 O -0.464537 15 C -0.426701 16 S -0.300220 17 H 0.362078 18 H 0.169342 19 H 0.196284 20 H 0.176127 21 N -0.575818 22 C -0.016410 23 C 0.530647 24 O -0.451406 25 C -0.373303 26 C 0.271502 27 N -0.551819 28 C -0.027947 29 C 0.213103 30 N -0.444067 31 H 0.369185 32 H 0.175839 33 H 0.197938 34 H 0.192455 35 H 0.384266 36 H 0.206061 37 H 0.220489 38 N -0.545793 39 C -0.060759 40 C 0.525442 41 O -0.482754 42 C -0.365685 43 C 0.272263 44 N -0.559118 45 C -0.028839 46 C 0.211712 47 N -0.460413 48 H 0.358749 49 H 0.188455 50 H 0.194319 51 H 0.201094 52 H 0.381610 53 H 0.209780 54 H 0.216823 55 Zn 0.185046 56 C 0.548920 57 O -0.523650 58 C -0.571601 59 H 0.211240 60 H 0.195300 61 H 0.157041 62 N -0.723743 63 H 0.358041 64 H 0.357709 65 C 0.546629 66 O -0.515648 67 C -0.571758 68 H 0.213359 69 H 0.195902 70 H 0.159153 71 N -0.800672 72 H 0.379342 73 H 0.350560 74 C 0.553880 75 O -0.514575 76 C -0.575196 77 H 0.215794 78 H 0.198622 79 H 0.163896 80 N -0.780794 81 H 0.368790 82 H 0.374917 83 C 0.548943 84 O -0.522336 85 C -0.580182 86 H 0.202903 87 H 0.207384 88 H 0.154833 89 N -0.762326 90 H 0.364422 91 H 0.371189 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.182530 2 C 0.109782 3 C 0.556389 4 O -0.524063 5 C -0.043191 6 S -0.281574 11 N -0.193124 12 C 0.160635 13 C 0.497786 14 O -0.464537 15 C -0.054290 16 S -0.300220 21 N -0.206634 22 C 0.159429 23 C 0.530647 24 O -0.451406 25 C 0.017090 26 C 0.271502 27 N -0.167552 28 C 0.178113 29 C 0.433593 30 N -0.444067 38 N -0.187043 39 C 0.127695 40 C 0.525442 41 O -0.482754 42 C 0.029728 43 C 0.272263 44 N -0.177508 45 C 0.180941 46 C 0.428534 47 N -0.460413 55 Zn 0.185046 56 C 0.548920 57 O -0.523650 58 C -0.008020 62 N -0.007993 65 C 0.546629 66 O -0.515648 67 C -0.003344 71 N -0.070770 74 C 0.553880 75 O -0.514575 76 C 0.003116 80 N -0.037087 83 C 0.548943 84 O -0.522336 85 C -0.015062 89 N -0.026715 Electronic spatial extent (au): = 63795.7851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7524 Y= -21.8920 Z= -5.7074 Tot= 22.7905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -371.3897 YY= -410.6899 ZZ= -299.8421 XY= 22.7218 XZ= 64.1607 YZ= -67.7095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7491 YY= -50.0494 ZZ= 60.7985 XY= 22.7218 XZ= 64.1607 YZ= -67.7095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2811.9194 YYY= -3677.7876 ZZZ= -215.8421 XYY= 926.6887 XXY= -1135.5033 XXZ= -294.7524 XZZ= 690.1188 YZZ= -1129.7648 YYZ= -871.0771 XYZ= 102.0643 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40815.0108 YYYY= -50343.3245 ZZZZ= -5054.4551 XXXY= 6814.9748 XXXZ= 2666.0271 YYYX= 5366.3495 YYYZ= -7928.4364 ZZZX= 14.6420 ZZZY= -610.3406 XXYY= -13993.8829 XXZZ= -6898.9787 YYZZ= -10419.5005 XXYZ= 636.8216 YYXZ= 1967.5120 ZZXY= 1640.5986 N-N= 7.642466021888D+03 E-N=-2.305468503951D+04 KE= 3.211104516354D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Jan 4 23:09:06 2025, MaxMem= 4026531840 cpu: 3.2 elap: 0.2 (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= 42778 NPrTT= 267116 LenC2= 27660 LenP2D= 84268. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 230 Leave Link 701 at Sat Jan 4 23:09:09 2025, MaxMem= 4026531840 cpu: 70.0 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:09:09 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:09:22 2025, MaxMem= 4026531840 cpu: 303.2 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.08285989D+00-8.61296415D+00-2.24547234D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.136555470 -0.036982922 -0.089481401 2 6 0.013351150 0.012047523 0.004740972 3 6 0.001581336 -0.003642388 -0.012199080 4 8 0.005548369 0.031896525 0.015221595 5 6 0.010382460 -0.003718334 -0.014477482 6 16 -0.013125132 -0.005217440 -0.010579540 7 1 -0.038387742 0.015906872 -0.005058907 8 1 0.003784687 -0.009442111 -0.001154649 9 1 0.003988565 -0.006993679 0.008678911 10 1 0.001365606 0.008712443 0.004668555 11 7 0.055978582 -0.116912394 0.103309187 12 6 0.010056772 -0.005589698 -0.019374977 13 6 -0.014126257 0.000142749 0.023877999 14 8 -0.010362666 0.026924885 0.015161401 15 6 -0.001686130 0.010555947 0.008504406 16 16 0.002419212 -0.008481815 0.018097329 17 1 0.032261231 -0.026181025 0.002797169 18 1 -0.004841317 0.004727824 0.005659700 19 1 -0.007445598 -0.000608822 -0.003134844 20 1 0.003442125 0.001526838 -0.011101337 21 7 -0.035841406 0.161827953 0.011576753 22 6 0.006068744 -0.026033839 -0.016102624 23 6 -0.020785916 -0.001823440 0.011510765 24 8 -0.011859103 0.030708535 0.011886987 25 6 -0.010676968 0.017166957 -0.000606766 26 6 0.008805076 -0.003167360 0.002478221 27 7 0.014662180 0.017834351 -0.035098549 28 6 -0.001125937 -0.021612960 0.017965772 29 6 -0.003120673 0.018652594 -0.003248498 30 7 0.001220576 -0.025227448 -0.000504038 31 1 0.015246341 0.035564619 -0.011385667 32 1 -0.007975679 -0.002200211 0.003226561 33 1 0.005898049 -0.005853934 0.007637029 34 1 0.008056889 -0.000893302 -0.005256005 35 1 -0.010337984 -0.013272001 0.026615445 36 1 -0.002531705 0.005583067 -0.000616685 37 1 -0.000556905 -0.001061169 0.001075029 38 7 -0.009054965 0.151975608 -0.068463334 39 6 -0.003359200 -0.037381495 -0.011728359 40 6 -0.004285139 0.013592161 -0.000109484 41 8 -0.015017203 0.026721163 0.009971614 42 6 0.006857249 0.016217778 0.015768842 43 6 0.004531915 -0.007723711 -0.005714644 44 7 0.034991723 -0.017407743 0.005006302 45 6 -0.022215712 0.002421666 -0.007879014 46 6 0.017254122 0.005331379 0.011051448 47 7 -0.012329224 -0.014628870 -0.009459248 48 1 0.007792257 0.013675937 -0.035439758 49 1 -0.009515723 0.000783696 0.004476994 50 1 0.007213375 -0.005431570 -0.004695745 51 1 0.001446909 0.002511824 -0.011698153 52 1 -0.027023721 0.012995668 -0.006900271 53 1 0.002024483 0.003426186 0.002424961 54 1 -0.002636738 0.000070682 -0.000549072 55 30 -0.009071113 0.021822701 0.006720543 56 6 -0.063253473 0.027634190 0.027580118 57 8 0.037069738 -0.002264805 0.004539650 58 6 0.134662449 -0.016067312 0.028437207 59 1 0.006498155 0.001789056 0.001194821 60 1 0.039375532 -0.006948133 0.016301858 61 1 0.011044714 0.006514428 0.010143466 62 7 0.002181899 -0.021053275 -0.000438504 63 1 -0.006821188 0.001488480 -0.003168869 64 1 0.003663131 -0.000316183 -0.001254560 65 6 0.046152026 -0.044891447 -0.026238968 66 8 -0.022042796 0.032169735 -0.008285875 67 6 -0.083818652 0.105719647 -0.030098688 68 1 -0.001779288 0.006251321 -0.001872696 69 1 -0.027958658 0.028720404 -0.016105641 70 1 -0.001642379 0.010878737 -0.011947683 71 7 0.029957771 -0.000360993 -0.036348260 72 1 -0.004334969 -0.000631005 -0.012384447 73 1 0.006972378 -0.000252767 0.010383687 74 6 0.050374096 0.043584810 -0.008118894 75 8 -0.006987781 -0.035781120 -0.000225357 76 6 -0.029161120 -0.134970543 0.013355278 77 1 -0.000643910 -0.006880737 -0.001706917 78 1 -0.002484526 -0.042476191 0.008820356 79 1 0.007026594 -0.013818260 -0.003631152 80 7 0.024092506 -0.019123284 -0.018013907 81 1 0.013676262 0.002042016 -0.000246170 82 1 -0.011329476 -0.002828434 -0.005436892 83 6 0.038717576 0.004873649 -0.059928408 84 8 -0.009539157 -0.022707159 0.027443753 85 6 -0.024957229 -0.084711046 0.103654668 86 1 -0.003420017 -0.005354655 0.003365790 87 1 0.000484917 -0.027104657 0.035461663 88 1 0.002645867 -0.015443238 0.003229604 89 7 0.007874226 -0.025550764 -0.002463333 90 1 -0.004595406 -0.010165990 0.007623314 91 1 0.001921532 0.004199079 -0.011712373 ------------------------------------------------------------------- Cartesian Forces: Max 0.161827953 RMS 0.030653204 Leave Link 716 at Sat Jan 4 23:09:22 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 0.323216256 RMS 0.041516085 Search for a local minimum. Step number 1 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41516D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00234 0.00301 0.00318 0.00358 Eigenvalues --- 0.00362 0.00365 0.00373 0.00405 0.00412 Eigenvalues --- 0.00451 0.00486 0.00488 0.00503 0.00505 Eigenvalues --- 0.00660 0.00660 0.00660 0.00660 0.00722 Eigenvalues --- 0.00727 0.00941 0.00941 0.00941 0.00941 Eigenvalues --- 0.01116 0.01140 0.01148 0.01169 0.01284 Eigenvalues --- 0.01286 0.01295 0.01298 0.01424 0.01497 Eigenvalues --- 0.01530 0.01654 0.02057 0.02063 0.02100 Eigenvalues --- 0.02107 0.02124 0.02194 0.02204 0.02320 Eigenvalues --- 0.02334 0.02353 0.02353 0.02353 0.02353 Eigenvalues --- 0.02353 0.02353 0.02353 0.02353 0.02475 Eigenvalues --- 0.02481 0.02552 0.02552 0.02552 0.02552 Eigenvalues --- 0.02798 0.02802 0.04552 0.04614 0.04738 Eigenvalues --- 0.04836 0.04867 0.04924 0.04940 0.05053 Eigenvalues --- 0.05067 0.05100 0.05117 0.05172 0.05557 Eigenvalues --- 0.05599 0.05810 0.05839 0.06086 0.06133 Eigenvalues --- 0.06157 0.06184 0.07472 0.07472 0.07472 Eigenvalues --- 0.07472 0.07472 0.07472 0.07472 0.07472 Eigenvalues --- 0.08286 0.08592 0.08802 0.08849 0.09763 Eigenvalues --- 0.10566 0.10925 0.10999 0.12208 0.12216 Eigenvalues --- 0.12419 0.12452 0.13035 0.13580 0.13639 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16723 0.16833 0.16891 0.16953 0.17950 Eigenvalues --- 0.17961 0.17965 0.17992 0.18419 0.19381 Eigenvalues --- 0.21988 0.21991 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22063 0.22068 0.22689 0.22753 Eigenvalues --- 0.23397 0.23541 0.24052 0.24750 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25285 Eigenvalues --- 0.25323 0.28950 0.29071 0.29344 0.29373 Eigenvalues --- 0.29396 0.29453 0.29677 0.29722 0.31552 Eigenvalues --- 0.31552 0.31552 0.31552 0.32028 0.32067 Eigenvalues --- 0.33320 0.33337 0.33466 0.33483 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35850 0.35933 0.35968 0.35990 Eigenvalues --- 0.36003 0.36015 0.36030 0.36048 0.36050 Eigenvalues --- 0.36068 0.36095 0.36110 0.36111 0.36134 Eigenvalues --- 0.36185 0.36447 0.42424 0.42608 0.45043 Eigenvalues --- 0.45107 0.45972 0.45972 0.45972 0.45972 Eigenvalues --- 0.45973 0.45973 0.45973 0.45973 0.48112 Eigenvalues --- 0.48299 0.51232 0.51298 0.51355 0.51358 Eigenvalues --- 0.51554 0.51555 0.53996 0.54036 0.55021 Eigenvalues --- 0.55021 0.55021 0.55021 0.56068 0.56339 Eigenvalues --- 0.58340 0.58340 0.58340 0.58340 0.91504 Eigenvalues --- 0.91504 0.91504 0.91504 0.97454 0.97508 Eigenvalues --- 0.97870 0.98006 RFO step: Lambda=-7.71710521D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.08779036 RMS(Int)= 0.00244749 Iteration 2 RMS(Cart)= 0.00632151 RMS(Int)= 0.00003089 Iteration 3 RMS(Cart)= 0.00003006 RMS(Int)= 0.00002902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002902 ITry= 1 IFail=0 DXMaxC= 5.71D-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 2.81793 -0.01308 0.00000 -0.00415 -0.00415 2.81379 R2 1.85029 0.00500 0.00000 0.00136 0.00136 1.85165 R3 2.52278 0.11631 0.00000 0.03006 0.03006 2.55285 R4 2.89231 0.00637 0.00000 0.00210 0.00210 2.89441 R5 2.89183 0.01351 0.00000 0.00444 0.00444 2.89627 R6 2.04058 0.00923 0.00000 0.00286 0.00286 2.04343 R7 2.29504 0.03392 0.00000 0.00679 0.00679 2.30183 R8 2.55113 0.01048 0.00000 0.00278 0.00278 2.55391 R9 3.42094 0.02214 0.00000 0.00757 0.00757 3.42850 R10 2.03872 0.01126 0.00000 0.00348 0.00348 2.04220 R11 2.03910 0.00991 0.00000 0.00306 0.00306 2.04216 R12 4.24561 0.02356 0.00000 0.00923 0.00923 4.25484 R13 2.81541 -0.00867 0.00000 -0.00274 -0.00274 2.81267 R14 1.85277 0.00481 0.00000 0.00131 0.00131 1.85409 R15 2.52279 0.12172 0.00000 0.03146 0.03146 2.55425 R16 2.89855 0.01363 0.00000 0.00450 0.00450 2.90305 R17 2.90108 0.01651 0.00000 0.00545 0.00545 2.90653 R18 2.04006 0.00678 0.00000 0.00210 0.00210 2.04216 R19 2.29676 0.02543 0.00000 0.00510 0.00510 2.30186 R20 2.55113 0.04654 0.00000 0.01233 0.01233 2.56346 R21 3.42188 0.02257 0.00000 0.00772 0.00772 3.42960 R22 2.03388 0.00740 0.00000 0.00228 0.00228 2.03616 R23 2.03794 0.01167 0.00000 0.00361 0.00361 2.04154 R24 4.24508 0.02665 0.00000 0.01044 0.01044 4.25552 R25 2.81764 -0.00791 0.00000 -0.00251 -0.00251 2.81514 R26 1.85220 0.00513 0.00000 0.00140 0.00140 1.85359 R27 2.52278 0.12114 0.00000 0.03131 0.03131 2.55410 R28 2.88521 0.00564 0.00000 0.00185 0.00185 2.88706 R29 2.88611 0.01579 0.00000 0.00518 0.00518 2.89129 R30 2.04131 0.00707 0.00000 0.00219 0.00219 2.04350 R31 2.29448 0.02891 0.00000 0.00578 0.00578 2.30026 R32 2.55113 0.03691 0.00000 0.00978 0.00978 2.56091 R33 2.84022 0.00051 0.00000 0.00016 0.00016 2.84038 R34 2.04077 0.01084 0.00000 0.00335 0.00335 2.04412 R35 2.04186 0.00916 0.00000 0.00284 0.00284 2.04470 R36 2.61903 -0.00169 0.00000 -0.00046 -0.00046 2.61856 R37 2.59312 -0.00449 0.00000 -0.00120 -0.00120 2.59192 R38 2.54312 0.00123 0.00000 0.00030 0.00030 2.54343 R39 1.85222 0.03140 0.00000 0.00856 0.00856 1.86077 R40 2.62690 0.00735 0.00000 0.00208 0.00208 2.62897 R41 2.03909 -0.00109 0.00000 -0.00034 -0.00034 2.03875 R42 2.52320 -0.00920 0.00000 -0.00240 -0.00240 2.52081 R43 2.04035 0.00023 0.00000 0.00007 0.00007 2.04042 R44 3.84192 0.02042 0.00000 0.00793 0.00793 3.84985 R45 2.81511 -0.00845 0.00000 -0.00268 -0.00268 2.81243 R46 1.85028 0.00650 0.00000 0.00177 0.00177 1.85205 R47 2.52278 0.11817 0.00000 0.03055 0.03055 2.55333 R48 2.89068 0.00775 0.00000 0.00255 0.00255 2.89323 R49 2.89290 0.02570 0.00000 0.00845 0.00845 2.90135 R50 2.03975 0.00511 0.00000 0.00158 0.00158 2.04133 R51 2.29653 0.02738 0.00000 0.00549 0.00549 2.30203 R52 2.55113 0.02915 0.00000 0.00772 0.00772 2.55886 R53 2.84093 0.00175 0.00000 0.00056 0.00056 2.84149 R54 2.04097 0.00856 0.00000 0.00265 0.00265 2.04362 R55 2.04003 0.01143 0.00000 0.00354 0.00354 2.04357 R56 2.61699 -0.00218 0.00000 -0.00058 -0.00058 2.61641 R57 2.59622 -0.00422 0.00000 -0.00114 -0.00114 2.59508 R58 2.54145 0.00435 0.00000 0.00114 0.00114 2.54259 R59 1.85342 0.03067 0.00000 0.00837 0.00837 1.86179 R60 2.63263 0.00616 0.00000 0.00173 0.00173 2.63436 R61 2.04316 -0.00161 0.00000 -0.00050 -0.00050 2.04266 R62 2.52631 -0.01216 0.00000 -0.00318 -0.00318 2.52313 R63 2.03933 0.00013 0.00000 0.00004 0.00004 2.03937 R64 4.01373 0.01209 0.00000 0.00483 0.00483 4.01855 R65 2.32247 0.00034 0.00000 0.00007 0.00007 2.32254 R66 2.84971 0.10779 0.00000 0.03473 0.03473 2.88443 R67 2.05980 0.00312 0.00000 0.00098 0.00098 2.06078 R68 2.05980 -0.01638 0.00000 -0.00512 -0.00512 2.05468 R69 2.05980 0.00909 0.00000 0.00284 0.00284 2.06265 R70 1.90862 -0.00020 0.00000 -0.00006 -0.00006 1.90857 R71 1.90862 -0.00039 0.00000 -0.00011 -0.00011 1.90851 R72 2.32247 -0.00158 0.00000 -0.00033 -0.00033 2.32215 R73 2.84971 0.10725 0.00000 0.03455 0.03455 2.88426 R74 2.05980 0.00308 0.00000 0.00096 0.00096 2.06077 R75 2.05980 -0.01625 0.00000 -0.00508 -0.00508 2.05472 R76 2.05980 0.00901 0.00000 0.00282 0.00282 2.06262 R77 1.90862 0.00132 0.00000 0.00038 0.00038 1.90900 R78 1.90862 -0.00020 0.00000 -0.00006 -0.00006 1.90856 R79 2.32247 -0.00271 0.00000 -0.00056 -0.00056 2.32191 R80 2.84971 0.10803 0.00000 0.03480 0.03480 2.88451 R81 2.05980 0.00306 0.00000 0.00096 0.00096 2.06076 R82 2.05980 -0.01638 0.00000 -0.00512 -0.00512 2.05468 R83 2.05980 0.00863 0.00000 0.00270 0.00270 2.06250 R84 1.90862 -0.00100 0.00000 -0.00029 -0.00029 1.90834 R85 1.90862 -0.00137 0.00000 -0.00039 -0.00039 1.90823 R86 2.32247 0.00016 0.00000 0.00003 0.00003 2.32251 R87 2.84971 0.10612 0.00000 0.03419 0.03419 2.88390 R88 2.05980 0.00372 0.00000 0.00116 0.00116 2.06096 R89 2.05980 -0.01733 0.00000 -0.00542 -0.00542 2.05438 R90 2.05980 0.00869 0.00000 0.00272 0.00272 2.06252 R91 1.90862 0.00025 0.00000 0.00007 0.00007 1.90869 R92 1.90862 -0.00130 0.00000 -0.00037 -0.00037 1.90825 A1 2.09449 -0.02696 0.00000 -0.01037 -0.01037 2.08412 A2 2.14675 -0.02086 0.00000 -0.00737 -0.00737 2.13939 A3 2.04194 0.04782 0.00000 0.01774 0.01774 2.05968 A4 1.90890 -0.00328 0.00000 -0.00123 -0.00123 1.90767 A5 1.91044 -0.00528 0.00000 -0.00196 -0.00196 1.90848 A6 1.91004 -0.00114 0.00000 -0.00070 -0.00070 1.90934 A7 1.91332 0.01008 0.00000 0.00381 0.00381 1.91714 A8 1.90962 -0.00059 0.00000 -0.00010 -0.00010 1.90952 A9 1.91147 0.00021 0.00000 0.00016 0.00016 1.91163 A10 2.11648 -0.00337 0.00000 -0.00115 -0.00115 2.11532 A11 2.08335 -0.01478 0.00000 -0.00507 -0.00507 2.07829 A12 2.08335 0.01815 0.00000 0.00622 0.00622 2.08957 A13 1.91100 0.02700 0.00000 0.00960 0.00961 1.92061 A14 1.91158 -0.00957 0.00000 -0.00350 -0.00350 1.90807 A15 1.91114 -0.00591 0.00000 -0.00203 -0.00203 1.90911 A16 1.91086 -0.00730 0.00000 -0.00251 -0.00251 1.90835 A17 1.90946 -0.00660 0.00000 -0.00216 -0.00216 1.90730 A18 1.90976 0.00237 0.00000 0.00059 0.00058 1.91034 A19 1.58703 0.03599 0.00000 0.01234 0.01234 1.59936 A20 2.09382 -0.02910 0.00000 -0.01113 -0.01113 2.08269 A21 2.14675 -0.01662 0.00000 -0.00587 -0.00587 2.14089 A22 2.04261 0.04572 0.00000 0.01700 0.01700 2.05961 A23 1.90913 -0.02072 0.00000 -0.00764 -0.00764 1.90149 A24 1.90340 -0.00240 0.00000 -0.00077 -0.00075 1.90265 A25 1.90690 0.00317 0.00000 0.00068 0.00066 1.90756 A26 1.92776 0.03275 0.00000 0.01235 0.01235 1.94012 A27 1.90752 -0.00237 0.00000 -0.00080 -0.00081 1.90671 A28 1.90899 -0.01064 0.00000 -0.00391 -0.00391 1.90507 A29 2.11287 -0.01717 0.00000 -0.00589 -0.00589 2.10698 A30 2.08516 0.00263 0.00000 0.00090 0.00090 2.08606 A31 2.08516 0.01454 0.00000 0.00499 0.00498 2.09014 A32 1.92410 0.02888 0.00000 0.01028 0.01028 1.93437 A33 1.90410 -0.00856 0.00000 -0.00319 -0.00318 1.90092 A34 1.91243 -0.00513 0.00000 -0.00159 -0.00160 1.91083 A35 1.90418 -0.01416 0.00000 -0.00531 -0.00530 1.89889 A36 1.91379 -0.00278 0.00000 -0.00052 -0.00053 1.91325 A37 1.90507 0.00147 0.00000 0.00022 0.00021 1.90527 A38 1.75700 0.02098 0.00000 0.00719 0.00719 1.76420 A39 2.09379 -0.02479 0.00000 -0.00958 -0.00958 2.08421 A40 2.14675 -0.02305 0.00000 -0.00814 -0.00814 2.13861 A41 2.04264 0.04784 0.00000 0.01772 0.01772 2.06036 A42 1.91548 0.00472 0.00000 0.00181 0.00181 1.91728 A43 1.91324 -0.00321 0.00000 -0.00112 -0.00112 1.91212 A44 1.91436 -0.00281 0.00000 -0.00121 -0.00121 1.91315 A45 1.89373 0.00187 0.00000 0.00078 0.00078 1.89451 A46 1.91480 -0.00348 0.00000 -0.00137 -0.00137 1.91343 A47 1.91211 0.00296 0.00000 0.00114 0.00113 1.91324 A48 2.11779 -0.00573 0.00000 -0.00196 -0.00196 2.11583 A49 2.08270 -0.01691 0.00000 -0.00580 -0.00580 2.07690 A50 2.08270 0.02264 0.00000 0.00776 0.00776 2.09046 A51 1.90502 0.01458 0.00000 0.00521 0.00521 1.91024 A52 1.91474 -0.00419 0.00000 -0.00146 -0.00146 1.91328 A53 1.90473 -0.00266 0.00000 -0.00088 -0.00088 1.90385 A54 1.91653 -0.00328 0.00000 -0.00109 -0.00109 1.91544 A55 1.90674 -0.00475 0.00000 -0.00168 -0.00168 1.90506 A56 1.91595 0.00038 0.00000 -0.00008 -0.00008 1.91587 A57 2.13542 0.00567 0.00000 0.00194 0.00194 2.13736 A58 2.29938 0.00128 0.00000 0.00043 0.00043 2.29981 A59 1.84831 -0.00696 0.00000 -0.00237 -0.00237 1.84593 A60 1.87556 0.00637 0.00000 0.00220 0.00221 1.87776 A61 2.20395 -0.00108 0.00000 -0.00031 -0.00031 2.20364 A62 2.20367 -0.00529 0.00000 -0.00189 -0.00189 2.20178 A63 1.91362 0.00438 0.00000 0.00155 0.00155 1.91518 A64 2.18463 0.00379 0.00000 0.00147 0.00147 2.18610 A65 2.18490 -0.00815 0.00000 -0.00302 -0.00302 2.18189 A66 1.95035 -0.00183 0.00000 -0.00073 -0.00073 1.94962 A67 2.16544 -0.00070 0.00000 -0.00024 -0.00024 2.16519 A68 2.16740 0.00253 0.00000 0.00097 0.00097 2.16837 A69 1.83693 -0.00196 0.00000 -0.00066 -0.00066 1.83628 A70 1.81349 0.03226 0.00000 0.01117 0.01117 1.82466 A71 2.61560 -0.03095 0.00000 -0.01072 -0.01072 2.60488 A72 2.09242 -0.02285 0.00000 -0.00886 -0.00886 2.08356 A73 2.14675 -0.02369 0.00000 -0.00837 -0.00837 2.13839 A74 2.04401 0.04653 0.00000 0.01722 0.01722 2.06124 A75 1.91168 0.00700 0.00000 0.00273 0.00273 1.91441 A76 1.90940 0.00260 0.00000 0.00115 0.00115 1.91055 A77 1.91104 -0.00642 0.00000 -0.00262 -0.00262 1.90842 A78 1.90856 -0.00113 0.00000 -0.00024 -0.00024 1.90832 A79 1.91187 -0.00586 0.00000 -0.00247 -0.00247 1.90940 A80 1.91124 0.00382 0.00000 0.00146 0.00146 1.91270 A81 2.11488 -0.00955 0.00000 -0.00327 -0.00327 2.11161 A82 2.08415 -0.01004 0.00000 -0.00344 -0.00344 2.08071 A83 2.08415 0.01959 0.00000 0.00672 0.00672 2.09087 A84 1.91023 0.01863 0.00000 0.00667 0.00667 1.91690 A85 1.91057 -0.00151 0.00000 -0.00035 -0.00035 1.91022 A86 1.90975 -0.00350 0.00000 -0.00112 -0.00112 1.90863 A87 1.91079 -0.00790 0.00000 -0.00288 -0.00289 1.90790 A88 1.91052 -0.00556 0.00000 -0.00196 -0.00196 1.90855 A89 1.91194 -0.00014 0.00000 -0.00035 -0.00035 1.91159 A90 2.13285 0.00539 0.00000 0.00183 0.00183 2.13468 A91 2.30277 0.00296 0.00000 0.00100 0.00100 2.30377 A92 1.84757 -0.00835 0.00000 -0.00283 -0.00283 1.84474 A93 1.87830 0.00599 0.00000 0.00211 0.00211 1.88041 A94 2.20210 -0.00122 0.00000 -0.00039 -0.00039 2.20171 A95 2.20278 -0.00477 0.00000 -0.00173 -0.00172 2.20106 A96 1.91343 0.00615 0.00000 0.00216 0.00216 1.91559 A97 2.18378 0.00139 0.00000 0.00060 0.00060 2.18438 A98 2.18597 -0.00755 0.00000 -0.00276 -0.00276 2.18321 A99 1.95097 -0.00142 0.00000 -0.00056 -0.00056 1.95041 A100 2.16415 -0.00200 0.00000 -0.00074 -0.00074 2.16341 A101 2.16806 0.00342 0.00000 0.00130 0.00130 2.16936 A102 1.83450 -0.00237 0.00000 -0.00088 -0.00088 1.83362 A103 1.72542 0.02468 0.00000 0.00851 0.00851 1.73393 A104 2.72000 -0.02251 0.00000 -0.00771 -0.00771 2.71229 A105 1.93748 0.00129 0.00000 0.00070 0.00070 1.93818 A106 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0.00000 0.00379 0.00384 -2.61415 D204 -0.52360 0.00483 0.00000 0.00207 0.00213 -0.52147 D205 -1.57080 0.00313 0.00000 0.00179 0.00172 -1.56908 D206 0.52360 0.02130 0.00000 0.00931 0.00926 0.53286 D207 2.61799 0.01702 0.00000 0.00753 0.00749 2.62549 D208 1.57080 -0.00916 0.00000 -0.00373 -0.00369 1.56710 D209 -2.61799 0.00901 0.00000 0.00379 0.00385 -2.61414 D210 -0.52360 0.00472 0.00000 0.00202 0.00208 -0.52152 D211 -1.57080 0.00383 0.00000 0.00211 0.00204 -1.56876 D212 0.52360 0.02277 0.00000 0.00995 0.00990 0.53350 D213 2.61799 0.01768 0.00000 0.00784 0.00779 2.62579 D214 1.57080 -0.00975 0.00000 -0.00398 -0.00394 1.56686 D215 -2.61799 0.00920 0.00000 0.00386 0.00392 -2.61407 D216 -0.52360 0.00411 0.00000 0.00175 0.00182 -0.52178 Item Value Threshold Converged? Maximum Force 0.323216 0.000450 NO RMS Force 0.041516 0.000300 NO Maximum Displacement 0.571110 0.001800 NO RMS Displacement 0.092296 0.001200 NO Predicted change in Energy=-2.583066D-01 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:09:22 2025, MaxMem= 4026531840 cpu: 2.9 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.408964 3.228980 -0.483724 2 6 0 2.142770 2.979174 -1.226318 3 6 0 2.004209 4.008965 -2.351616 4 8 0 2.326455 5.171893 -2.185897 5 6 0 0.956939 3.098754 -0.262733 6 16 0 -0.603505 2.936336 -1.173924 7 1 0 3.391147 3.780588 0.325918 8 1 0 2.165242 1.984618 -1.650166 9 1 0 1.020184 2.317164 0.480909 10 1 0 0.986769 4.062717 0.224833 11 7 0 -2.422857 9.337724 0.505435 12 6 0 -1.890227 8.232147 1.347659 13 6 0 -0.483687 8.610351 1.836122 14 8 0 -0.332842 9.262906 2.853553 15 6 0 -1.860032 6.938604 0.516102 16 16 0 -0.824701 5.680991 1.316246 17 1 0 -2.090547 9.446466 -0.411289 18 1 0 -2.537480 8.089862 2.201272 19 1 0 -2.863732 6.556907 0.427377 20 1 0 -1.473678 7.152954 -0.469757 21 7 0 -2.500596 -3.486164 1.983370 22 6 0 -2.781843 -2.025217 2.059254 23 6 0 -3.383302 -1.543448 0.740084 24 8 0 -4.310811 -0.755409 0.719905 25 6 0 -1.477362 -1.264678 2.305875 26 6 0 -1.764980 0.208223 2.389802 27 7 0 -2.419427 0.777842 3.470243 28 6 0 -1.505796 1.240501 1.524663 29 6 0 -2.534126 2.096640 3.227080 30 7 0 -1.993126 2.430969 2.054487 31 1 0 -1.594017 -3.791632 1.766740 32 1 0 -3.474081 -1.830258 2.866824 33 1 0 -1.028981 -1.602749 3.230397 34 1 0 -0.800019 -1.447728 1.482202 35 1 0 -2.743905 0.304287 4.270276 36 1 0 -0.995165 1.147072 0.578900 37 1 0 -3.005376 2.796911 3.900424 38 7 0 -7.400369 0.585757 -0.688660 39 6 0 -7.444791 1.879147 -1.423598 40 6 0 -8.556832 1.836975 -2.475093 41 8 0 -9.193378 2.837134 -2.755186 42 6 0 -6.096923 2.119382 -2.118421 43 6 0 -5.287568 3.113041 -1.331942 44 7 0 -5.786936 4.352355 -0.969044 45 6 0 -4.010440 3.065459 -0.829429 46 6 0 -4.826471 4.995813 -0.280725 47 7 0 -3.720603 4.256544 -0.165602 48 1 0 -6.868999 -0.154393 -1.049695 49 1 0 -7.640637 2.680461 -0.726154 50 1 0 -5.553668 1.186513 -2.182731 51 1 0 -6.270433 2.505934 -3.113366 52 1 0 -6.684655 4.700835 -1.177154 53 1 0 -3.331006 2.231322 -0.934295 54 1 0 -4.940198 5.987723 0.128948 55 30 0 -1.773992 3.787843 0.550733 56 6 0 4.597360 2.724949 -0.881996 57 8 0 4.634818 2.034445 -1.898034 58 6 0 5.310721 3.381589 0.296886 59 1 0 5.644571 4.379067 0.009124 60 1 0 4.642761 3.458570 1.151347 61 1 0 6.177406 2.781882 0.580777 62 7 0 1.515006 3.613093 -3.547625 63 1 0 1.426555 2.629502 -3.759202 64 1 0 1.236853 4.302436 -4.231304 65 6 0 -3.353299 10.211030 0.951048 66 8 0 -3.776746 10.090064 2.098251 67 6 0 -3.350110 10.948419 -0.385287 68 1 0 -2.602377 11.741815 -0.360144 69 1 0 -3.120322 10.263376 -1.197788 70 1 0 -4.333097 11.388188 -0.563314 71 7 0 0.600281 8.216916 1.121709 72 1 0 0.796211 7.233522 0.999031 73 1 0 1.212219 8.908003 0.711869 74 6 0 -3.451489 -4.421693 2.200919 75 8 0 -4.591848 -4.051354 2.469510 76 6 0 -2.450575 -5.547855 1.956209 77 1 0 -2.447543 -5.807047 0.896957 78 1 0 -1.451025 -5.240630 2.254049 79 1 0 -2.737078 -6.425256 2.538704 80 7 0 -2.867282 -2.005417 -0.424736 81 1 0 -2.784066 -2.999252 -0.583363 82 1 0 -2.565186 -1.355349 -1.135956 83 6 0 -8.070452 0.383634 0.467099 84 8 0 -8.742958 1.303423 0.927760 85 6 0 -7.554207 -1.049709 0.556422 86 1 0 -8.248097 -1.717500 0.044549 87 1 0 -6.572107 -1.130111 0.097218 88 1 0 -7.477812 -1.346829 1.603858 89 7 0 -8.832396 0.667257 -3.099097 90 1 0 -8.080718 0.069025 -3.410981 91 1 0 -9.791540 0.391805 -3.253609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0503894 0.0340615 0.0247589 Leave Link 202 at Sat Jan 4 23:09:22 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7600.6349662464 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6750 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.52D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 429 GePol: Fraction of low-weight points (<1% of avg) = 6.36% GePol: Cavity surface area = 864.447 Ang**2 GePol: Cavity volume = 958.029 Ang**3 Leave Link 301 at Sat Jan 4 23:09:22 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27441 LenP2D= 83496. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 793 793 793 793 793 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:09:23 2025, MaxMem= 4026531840 cpu: 21.9 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:09:23 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.011102 0.012172 -0.005727 Rot= 1.000000 -0.000116 0.000839 -0.000444 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.03101781232 Leave Link 401 at Sat Jan 4 23:09:26 2025, MaxMem= 4026531840 cpu: 66.6 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 136687500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 6137. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 5669 5576. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 6137. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-14 for 5634 5627. E= -3298.24885599122 DIIS: error= 3.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.24885599122 IErMin= 1 ErrMin= 3.57D-03 ErrMax= 3.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-02 BMatP= 2.50D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.944 Goal= None Shift= 0.000 GapD= 0.944 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.36D-04 MaxDP=1.66D-02 OVMax= 2.36D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.36D-04 CP: 9.98D-01 E= -3298.28675251590 Delta-E= -0.037896524689 Rises=F Damp=F DIIS: error= 6.61D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.28675251590 IErMin= 2 ErrMin= 6.61D-04 ErrMax= 6.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-04 BMatP= 2.50D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.61D-03 Coeff-Com: -0.999D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.992D-02 0.101D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.27D-05 MaxDP=5.89D-03 DE=-3.79D-02 OVMax= 5.69D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.11D-05 CP: 9.98D-01 1.04D+00 E= -3298.28657876196 Delta-E= 0.000173753944 Rises=F Damp=F DIIS: error= 7.70D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.28675251590 IErMin= 2 ErrMin= 6.61D-04 ErrMax= 7.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 6.50D-04 IDIUse=3 WtCom= 2.65D-01 WtEn= 7.35D-01 Coeff-Com: -0.286D-01 0.584D+00 0.444D+00 Coeff-En: 0.000D+00 0.561D+00 0.439D+00 Coeff: -0.758D-02 0.567D+00 0.440D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.91D-05 MaxDP=4.36D-03 DE= 1.74D-04 OVMax= 5.59D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.14D-05 CP: 9.98D-01 1.06D+00 4.71D-01 E= -3298.28741067051 Delta-E= -0.000831908545 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.28741067051 IErMin= 4 ErrMin= 2.09D-04 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-05 BMatP= 6.50D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: -0.143D-01 0.214D+00 0.250D+00 0.551D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.142D-01 0.213D+00 0.249D+00 0.552D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=8.76D-04 DE=-8.32D-04 OVMax= 1.41D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.20D-06 CP: 9.98D-01 1.06D+00 5.30D-01 6.40D-01 E= -3298.28745592098 Delta-E= -0.000045250476 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.28745592098 IErMin= 5 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-06 BMatP= 6.27D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.593D-02 0.734D-01 0.111D+00 0.347D+00 0.474D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.775D-01 0.922D+00 Coeff: -0.592D-02 0.733D-01 0.111D+00 0.347D+00 0.474D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=3.70D-04 DE=-4.53D-05 OVMax= 3.99D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 9.98D-01 1.06D+00 5.39D-01 7.08D-01 6.95D-01 E= -3298.28746355829 Delta-E= -0.000007637307 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.28746355829 IErMin= 6 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-07 BMatP= 9.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-03 0.235D-02 0.138D-01 0.752D-01 0.207D+00 0.702D+00 Coeff: -0.579D-03 0.235D-02 0.138D-01 0.752D-01 0.207D+00 0.702D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=7.83D-07 MaxDP=7.60D-05 DE=-7.64D-06 OVMax= 9.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.41D-07 CP: 9.98D-01 1.06D+00 5.42D-01 7.15D-01 7.40D-01 CP: 8.45D-01 E= -3298.28746382909 Delta-E= -0.000000270802 Rises=F Damp=F DIIS: error= 7.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.28746382909 IErMin= 7 ErrMin= 7.31D-06 ErrMax= 7.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 4.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.545D-02-0.243D-02 0.109D-01 0.744D-01 0.391D+00 Coeff-Com: 0.532D+00 Coeff: 0.194D-03-0.545D-02-0.243D-02 0.109D-01 0.744D-01 0.391D+00 Coeff: 0.532D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=2.22D-05 DE=-2.71D-07 OVMax= 2.66D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 9.98D-01 1.06D+00 5.41D-01 7.18D-01 7.50D-01 CP: 8.67D-01 6.07D-01 E= -3298.28746388525 Delta-E= -0.000000056163 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.28746388525 IErMin= 8 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 7.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.293D-02-0.184D-02 0.257D-02 0.298D-01 0.172D+00 Coeff-Com: 0.277D+00 0.523D+00 Coeff: 0.122D-03-0.293D-02-0.184D-02 0.257D-02 0.298D-01 0.172D+00 Coeff: 0.277D+00 0.523D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=7.58D-08 MaxDP=8.37D-06 DE=-5.62D-08 OVMax= 8.89D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.48D-08 CP: 9.98D-01 1.06D+00 5.41D-01 7.18D-01 7.51D-01 CP: 8.69D-01 6.33D-01 7.81D-01 E= -3298.28746388712 Delta-E= -0.000000001864 Rises=F Damp=F DIIS: error= 7.70D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.28746388712 IErMin= 9 ErrMin= 7.70D-07 ErrMax= 7.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-10 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-04-0.596D-03-0.591D-03-0.806D-03 0.193D-02 0.201D-01 Coeff-Com: 0.553D-01 0.335D+00 0.590D+00 Coeff: 0.326D-04-0.596D-03-0.591D-03-0.806D-03 0.193D-02 0.201D-01 Coeff: 0.553D-01 0.335D+00 0.590D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=2.52D-06 DE=-1.86D-09 OVMax= 4.48D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.04D-08 CP: 9.98D-01 1.06D+00 5.41D-01 7.19D-01 7.51D-01 CP: 8.72D-01 6.39D-01 8.83D-01 7.54D-01 E= -3298.28746388749 Delta-E= -0.000000000371 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.28746388749 IErMin=10 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-11 BMatP= 7.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.528D-05-0.448D-04-0.119D-03-0.534D-03-0.122D-02-0.356D-02 Coeff-Com: 0.383D-02 0.104D+00 0.247D+00 0.651D+00 Coeff: 0.528D-05-0.448D-04-0.119D-03-0.534D-03-0.122D-02-0.356D-02 Coeff: 0.383D-02 0.104D+00 0.247D+00 0.651D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=9.82D-09 MaxDP=7.54D-07 DE=-3.71D-10 OVMax= 1.30D-06 Error on total polarization charges = 0.01187 SCF Done: E(RB3LYP) = -3298.28746389 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0275 KE= 3.209992389097D+03 PE=-2.297128121390D+04 EE= 8.862366394670D+03 Leave Link 502 at Sat Jan 4 23:10:40 2025, MaxMem= 4026531840 cpu: 1669.0 elap: 74.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:10:40 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 27441 LenP2D= 83496. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 233 Leave Link 701 at Sat Jan 4 23:10:43 2025, MaxMem= 4026531840 cpu: 70.3 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:10:43 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:10:56 2025, MaxMem= 4026531840 cpu: 298.1 elap: 12.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.06238683D+00-8.71033199D+00-2.10893539D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.082625758 -0.030710376 -0.060807476 2 6 0.013961520 0.011332139 0.007587273 3 6 0.002693377 0.000342475 -0.011579504 4 8 0.003232863 0.025162092 0.013108293 5 6 0.009634207 -0.003125305 -0.013402549 6 16 -0.011323590 -0.005210003 -0.009861219 7 1 -0.020094702 0.016092606 0.010474392 8 1 0.003801724 -0.008170357 -0.000622916 9 1 0.003849279 -0.005897733 0.007723698 10 1 0.001116027 0.007704763 0.004397481 11 7 0.029210738 -0.072085416 0.071863427 12 6 0.009041683 -0.005407887 -0.021533309 13 6 -0.010810915 -0.000135273 0.023874683 14 8 -0.010185418 0.022840055 0.009633070 15 6 -0.000924490 0.010100434 0.007695993 16 16 0.003580530 -0.004758407 0.017288976 17 1 0.020740765 -0.012400997 -0.012768820 18 1 -0.004233126 0.005276242 0.004589539 19 1 -0.006934563 -0.000067626 -0.003326816 20 1 0.002990441 0.001178639 -0.009764890 21 7 -0.028700394 0.100803386 0.010257307 22 6 0.008443193 -0.028291795 -0.013841971 23 6 -0.022031039 -0.001345924 0.007896686 24 8 -0.007236218 0.026075193 0.010220777 25 6 -0.010074147 0.016158034 -0.000807349 26 6 0.007904800 -0.003072372 0.002519646 27 7 0.012931279 0.014950454 -0.030053276 28 6 -0.001078164 -0.019405488 0.016422715 29 6 -0.003255063 0.017825679 -0.002607478 30 7 0.001768861 -0.025176742 -0.001700457 31 1 0.021952128 0.012843594 -0.007455390 32 1 -0.007171854 -0.002405692 0.002508834 33 1 0.005228463 -0.005470739 0.006583126 34 1 0.007399154 -0.000834452 -0.004319384 35 1 -0.009024789 -0.010815336 0.022692312 36 1 -0.002265886 0.005610793 -0.000911694 37 1 -0.000560995 -0.001070879 0.001061581 38 7 -0.007520457 0.101456685 -0.034157310 39 6 0.000382927 -0.038869585 -0.010630544 40 6 -0.006456969 0.013231985 -0.001791914 41 8 -0.012250060 0.020850622 0.010478073 42 6 0.005933806 0.015299490 0.015047580 43 6 0.003786144 -0.007113553 -0.004966650 44 7 0.029821237 -0.014929706 0.004085997 45 6 -0.020331844 0.002157731 -0.007260376 46 6 0.015663691 0.005674579 0.010484685 47 7 -0.011146584 -0.015837909 -0.009720105 48 1 0.013547771 -0.004140840 -0.021936235 49 1 -0.008944718 0.000178568 0.003953823 50 1 0.006420578 -0.004611650 -0.004722772 51 1 0.001459577 0.002004580 -0.010443377 52 1 -0.022743580 0.011316289 -0.005812801 53 1 0.002227480 0.003192044 0.002407999 54 1 -0.002590525 0.000071879 -0.000540385 55 30 -0.008282219 0.021238173 0.006408551 56 6 -0.063784536 0.030262378 0.029819711 57 8 0.040200812 -0.003838692 0.003588637 58 6 0.087616270 -0.024272621 -0.002166948 59 1 0.004431673 0.001507632 -0.000203334 60 1 0.014453489 -0.004767513 0.003410212 61 1 0.008127522 0.004891085 0.006480642 62 7 0.002431158 -0.018820154 0.001316570 63 1 -0.006496695 0.001418640 -0.002886611 64 1 0.003544803 -0.000266380 -0.001352963 65 6 0.049109416 -0.044228531 -0.028813461 66 8 -0.024957466 0.034179975 -0.007356647 67 6 -0.062791218 0.065448309 0.003292765 68 1 -0.000763439 0.004551471 -0.000318607 69 1 -0.011659728 0.009941040 -0.003102820 70 1 -0.000889791 0.008261293 -0.007804759 71 7 0.024111826 0.000341888 -0.031161076 72 1 -0.004881545 -0.000685861 -0.011998471 73 1 0.006849840 -0.000421667 0.010353285 74 6 0.054234417 0.043353720 -0.009786943 75 8 -0.009894747 -0.038242234 0.000854601 76 6 -0.041704665 -0.079036990 0.014217427 77 1 -0.001273884 -0.004148614 -0.001868388 78 1 -0.003846309 -0.014389662 0.004387784 79 1 0.004357922 -0.009830323 -0.002987770 80 7 0.021126584 -0.015846024 -0.013461411 81 1 0.013440540 0.001794878 0.000655697 82 1 -0.011267940 -0.002631785 -0.005594905 83 6 0.040423749 0.002900437 -0.061594322 84 8 -0.011370576 -0.023405989 0.030492085 85 6 -0.030268131 -0.036729052 0.075169587 86 1 -0.003423047 -0.003223828 0.002057239 87 1 -0.001038595 -0.006761226 0.015064505 88 1 0.000856632 -0.011020203 0.002375219 89 7 0.007730133 -0.020461751 -0.001218461 90 1 -0.004392211 -0.009724944 0.007806698 91 1 0.001731559 0.004294139 -0.011584314 ------------------------------------------------------------------- Cartesian Forces: Max 0.101456685 RMS 0.022124463 Leave Link 716 at Sat Jan 4 23:10:56 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 0.177632559 RMS 0.023952267 Search for a local minimum. Step number 2 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23952D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.06D-01 DEPred=-2.58D-01 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0790D-01 Trust test= 7.99D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15582510 RMS(Int)= 0.00854672 Iteration 2 RMS(Cart)= 0.03546200 RMS(Int)= 0.00041673 Iteration 3 RMS(Cart)= 0.00086335 RMS(Int)= 0.00014879 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00014879 ITry= 1 IFail=0 DXMaxC= 1.16D+00 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 2.81379 -0.01647 -0.00829 0.00000 -0.00829 2.80549 R2 1.85165 0.01807 0.00272 0.00000 0.00272 1.85437 R3 2.55285 0.06664 0.06013 0.00000 0.06013 2.61297 R4 2.89441 0.00581 0.00419 0.00000 0.00419 2.89860 R5 2.89627 0.01133 0.00888 0.00000 0.00888 2.90515 R6 2.04343 0.00784 0.00571 0.00000 0.00571 2.04914 R7 2.30183 0.02666 0.01357 0.00000 0.01357 2.31540 R8 2.55391 0.00797 0.00556 0.00000 0.00556 2.55946 R9 3.42850 0.01971 0.01513 0.00000 0.01513 3.44364 R10 2.04220 0.00981 0.00696 0.00000 0.00696 2.04917 R11 2.04216 0.00888 0.00613 0.00000 0.00613 2.04829 R12 4.25484 0.02164 0.01846 0.00000 0.01846 4.27331 R13 2.81267 -0.01247 -0.00549 0.00000 -0.00549 2.80718 R14 1.85409 0.01758 0.00263 0.00000 0.00263 1.85671 R15 2.55425 0.07169 0.06292 0.00000 0.06292 2.61717 R16 2.90305 0.01029 0.00899 0.00000 0.00899 2.91204 R17 2.90653 0.01215 0.01090 0.00000 0.01090 2.91743 R18 2.04216 0.00546 0.00420 0.00000 0.00420 2.04636 R19 2.30186 0.01902 0.01020 0.00000 0.01020 2.31206 R20 2.56346 0.03836 0.02466 0.00000 0.02466 2.58813 R21 3.42960 0.01967 0.01543 0.00000 0.01543 3.44503 R22 2.03616 0.00675 0.00456 0.00000 0.00456 2.04072 R23 2.04154 0.01022 0.00721 0.00000 0.00721 2.04876 R24 4.25552 0.02485 0.02089 0.00000 0.02089 4.27641 R25 2.81514 -0.01245 -0.00501 0.00000 -0.00501 2.81012 R26 1.85359 0.01793 0.00280 0.00000 0.00280 1.85639 R27 2.55410 0.07028 0.06262 0.00000 0.06262 2.61672 R28 2.88706 0.00513 0.00370 0.00000 0.00370 2.89075 R29 2.89129 0.01445 0.01035 0.00000 0.01035 2.90164 R30 2.04350 0.00603 0.00438 0.00000 0.00438 2.04788 R31 2.30026 0.02223 0.01156 0.00000 0.01156 2.31182 R32 2.56091 0.03037 0.01956 0.00000 0.01956 2.58047 R33 2.84038 0.00019 0.00033 0.00000 0.00033 2.84071 R34 2.04412 0.00950 0.00671 0.00000 0.00671 2.05083 R35 2.04470 0.00806 0.00568 0.00000 0.00568 2.05037 R36 2.61856 -0.00118 -0.00093 0.00000 -0.00092 2.61764 R37 2.59192 -0.00354 -0.00241 0.00000 -0.00241 2.58951 R38 2.54343 0.00101 0.00061 0.00000 0.00061 2.54404 R39 1.86077 0.02661 0.01711 0.00000 0.01711 1.87789 R40 2.62897 0.00592 0.00415 0.00000 0.00415 2.63312 R41 2.03875 -0.00076 -0.00068 0.00000 -0.00068 2.03807 R42 2.52081 -0.00794 -0.00480 0.00000 -0.00480 2.51600 R43 2.04042 0.00021 0.00014 0.00000 0.00014 2.04057 R44 3.84985 0.01874 0.01586 0.00000 0.01586 3.86571 R45 2.81243 -0.01286 -0.00535 0.00000 -0.00535 2.80708 R46 1.85205 0.01855 0.00353 0.00000 0.00353 1.85558 R47 2.55333 0.06850 0.06109 0.00000 0.06109 2.61442 R48 2.89323 0.00714 0.00510 0.00000 0.00510 2.89832 R49 2.90135 0.02230 0.01690 0.00000 0.01690 2.91826 R50 2.04133 0.00431 0.00316 0.00000 0.00316 2.04449 R51 2.30203 0.02111 0.01098 0.00000 0.01098 2.31301 R52 2.55886 0.02362 0.01545 0.00000 0.01545 2.57430 R53 2.84149 0.00069 0.00112 0.00000 0.00112 2.84261 R54 2.04362 0.00748 0.00530 0.00000 0.00530 2.04892 R55 2.04357 0.01009 0.00707 0.00000 0.00707 2.05064 R56 2.61641 -0.00151 -0.00117 0.00000 -0.00117 2.61524 R57 2.59508 -0.00423 -0.00228 0.00000 -0.00228 2.59280 R58 2.54259 0.00402 0.00228 0.00000 0.00228 2.54486 R59 1.86179 0.02595 0.01674 0.00000 0.01674 1.87852 R60 2.63436 0.00442 0.00346 0.00000 0.00346 2.63781 R61 2.04266 -0.00130 -0.00100 0.00000 -0.00100 2.04167 R62 2.52313 -0.01042 -0.00636 0.00000 -0.00636 2.51677 R63 2.03937 0.00014 0.00008 0.00000 0.00008 2.03946 R64 4.01855 0.01066 0.00965 0.00000 0.00965 4.02820 R65 2.32254 0.00042 0.00014 0.00000 0.00014 2.32269 R66 2.88443 0.04961 0.06945 0.00000 0.06945 2.95389 R67 2.06078 0.00279 0.00195 0.00000 0.00195 2.06273 R68 2.05468 -0.00654 -0.01024 0.00000 -0.01024 2.04444 R69 2.06265 0.00545 0.00569 0.00000 0.00569 2.06834 R70 1.90857 -0.00020 -0.00011 0.00000 -0.00011 1.90845 R71 1.90851 -0.00024 -0.00022 0.00000 -0.00022 1.90829 R72 2.32215 -0.00164 -0.00066 0.00000 -0.00066 2.32149 R73 2.88426 0.04941 0.06910 0.00000 0.06910 2.95336 R74 2.06077 0.00278 0.00193 0.00000 0.00193 2.06270 R75 2.05472 -0.00641 -0.01016 0.00000 -0.01016 2.04456 R76 2.06262 0.00540 0.00564 0.00000 0.00564 2.06826 R77 1.90900 0.00118 0.00075 0.00000 0.00075 1.90975 R78 1.90856 -0.00034 -0.00012 0.00000 -0.00012 1.90845 R79 2.32191 -0.00215 -0.00112 0.00000 -0.00112 2.32079 R80 2.88451 0.04918 0.06961 0.00000 0.06961 2.95412 R81 2.06076 0.00279 0.00192 0.00000 0.00192 2.06267 R82 2.05468 -0.00640 -0.01025 0.00000 -0.01025 2.04443 R83 2.06250 0.00517 0.00540 0.00000 0.00540 2.06790 R84 1.90834 -0.00076 -0.00057 0.00000 -0.00057 1.90777 R85 1.90823 -0.00113 -0.00078 0.00000 -0.00078 1.90745 R86 2.32251 0.00014 0.00006 0.00000 0.00006 2.32257 R87 2.88390 0.04829 0.06838 0.00000 0.06838 2.95227 R88 2.06096 0.00318 0.00233 0.00000 0.00233 2.06329 R89 2.05438 -0.00681 -0.01084 0.00000 -0.01084 2.04354 R90 2.06252 0.00534 0.00544 0.00000 0.00544 2.06796 R91 1.90869 0.00007 0.00014 0.00000 0.00014 1.90884 R92 1.90825 -0.00104 -0.00074 0.00000 -0.00074 1.90752 A1 2.08412 -0.01560 -0.02075 0.00000 -0.02075 2.06337 A2 2.13939 -0.00715 -0.01474 0.00000 -0.01474 2.12464 A3 2.05968 0.02275 0.03548 0.00000 0.03548 2.09516 A4 1.90767 -0.00241 -0.00246 0.00000 -0.00245 1.90522 A5 1.90848 -0.00442 -0.00392 0.00000 -0.00391 1.90457 A6 1.90934 -0.00164 -0.00139 0.00000 -0.00140 1.90794 A7 1.91714 0.00848 0.00763 0.00000 0.00762 1.92476 A8 1.90952 -0.00043 -0.00020 0.00000 -0.00022 1.90930 A9 1.91163 0.00038 0.00032 0.00000 0.00030 1.91193 A10 2.11532 -0.00215 -0.00231 0.00000 -0.00231 2.11301 A11 2.07829 -0.01403 -0.01013 0.00000 -0.01013 2.06816 A12 2.08957 0.01618 0.01244 0.00000 0.01244 2.10202 A13 1.92061 0.02288 0.01921 0.00000 0.01923 1.93983 A14 1.90807 -0.00850 -0.00701 0.00000 -0.00700 1.90107 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0.00000 0.00272 2.40835 D151 2.40253 -0.00314 -0.00308 0.00000 -0.00308 2.39945 D152 -1.78601 -0.00302 -0.00241 0.00000 -0.00240 -1.78841 D153 0.30808 -0.00603 -0.00506 0.00000 -0.00507 0.30301 D154 0.30980 0.00208 0.00149 0.00000 0.00149 0.31129 D155 2.40444 0.00220 0.00217 0.00000 0.00218 2.40662 D156 -1.78466 -0.00081 -0.00049 0.00000 -0.00049 -1.78515 D157 -0.73965 0.00907 0.00791 0.00000 0.00790 -0.73175 D158 2.40225 0.00972 0.00852 0.00000 0.00851 2.41076 D159 2.40239 0.00989 0.00881 0.00000 0.00881 2.41120 D160 -0.73889 0.01054 0.00942 0.00000 0.00942 -0.72947 D161 -0.92814 -0.00054 0.00006 0.00000 0.00006 -0.92808 D162 2.21247 -0.00024 0.00058 0.00000 0.00057 2.21304 D163 -3.02419 -0.00419 -0.00370 0.00000 -0.00367 -3.02786 D164 0.11642 -0.00388 -0.00318 0.00000 -0.00316 0.11326 D165 1.16636 0.00344 0.00308 0.00000 0.00307 1.16943 D166 -1.97622 0.00374 0.00360 0.00000 0.00358 -1.97263 D167 3.14140 -0.00075 -0.00053 0.00000 -0.00053 3.14087 D168 0.00004 -0.00042 -0.00022 0.00000 -0.00022 -0.00017 D169 0.00057 -0.00099 -0.00093 0.00000 -0.00093 -0.00036 D170 -3.14079 -0.00066 -0.00062 0.00000 -0.00062 -3.14141 D171 -3.14136 0.00018 -0.00016 0.00000 -0.00016 -3.14152 D172 0.00237 -0.00056 -0.00052 0.00000 -0.00052 0.00185 D173 -0.00063 0.00045 0.00029 0.00000 0.00029 -0.00034 D174 -3.14009 -0.00029 -0.00006 0.00000 -0.00007 -3.14015 D175 -0.00031 0.00122 0.00128 0.00000 0.00129 0.00098 D176 -3.13967 0.00051 0.00045 0.00000 0.00045 -3.13921 D177 3.14105 0.00089 0.00098 0.00000 0.00098 -3.14116 D178 0.00169 0.00018 0.00014 0.00000 0.00014 0.00184 D179 0.00045 0.00026 0.00045 0.00000 0.00045 0.00090 D180 3.08813 -0.00256 -0.00170 0.00000 -0.00171 3.08642 D181 3.13991 0.00101 0.00082 0.00000 0.00082 3.14073 D182 -0.05560 -0.00181 -0.00133 0.00000 -0.00134 -0.05695 D183 -0.00008 -0.00091 -0.00107 0.00000 -0.00107 -0.00115 D184 -3.01357 -0.00052 -0.00062 0.00000 -0.00064 -3.01420 D185 3.13926 -0.00020 -0.00024 0.00000 -0.00023 3.13903 D186 0.12578 0.00019 0.00021 0.00000 0.00020 0.12598 D187 0.83901 0.00025 0.00064 0.00000 0.00065 0.83966 D188 2.93543 0.00472 0.00416 0.00000 0.00418 2.93961 D189 -1.25997 0.00010 0.00024 0.00000 0.00023 -1.25974 D190 -2.42794 -0.00065 -0.00020 0.00000 -0.00020 -2.42814 D191 -0.33152 0.00383 0.00332 0.00000 0.00332 -0.32819 D192 1.75627 -0.00080 -0.00060 0.00000 -0.00062 1.75564 D193 -1.56889 0.00192 0.00381 0.00000 0.00342 -1.56548 D194 0.53287 0.00762 0.01854 0.00000 0.01828 0.55115 D195 2.62558 0.00712 0.01516 0.00000 0.01491 2.64049 D196 1.56711 -0.00312 -0.00738 0.00000 -0.00717 1.55994 D197 -2.61432 0.00258 0.00735 0.00000 0.00769 -2.60662 D198 -0.52161 0.00208 0.00397 0.00000 0.00433 -0.51728 D199 -1.56903 0.00161 0.00354 0.00000 0.00316 -1.56587 D200 0.53275 0.00733 0.01830 0.00000 0.01805 0.55080 D201 2.62543 0.00686 0.01488 0.00000 0.01464 2.64007 D202 1.56726 -0.00283 -0.00707 0.00000 -0.00687 1.56039 D203 -2.61415 0.00289 0.00769 0.00000 0.00802 -2.60613 D204 -0.52147 0.00241 0.00426 0.00000 0.00461 -0.51686 D205 -1.56908 0.00172 0.00344 0.00000 0.00306 -1.56602 D206 0.53286 0.00753 0.01853 0.00000 0.01828 0.55114 D207 2.62549 0.00702 0.01498 0.00000 0.01474 2.64023 D208 1.56710 -0.00311 -0.00738 0.00000 -0.00719 1.55992 D209 -2.61414 0.00270 0.00770 0.00000 0.00804 -2.60611 D210 -0.52152 0.00219 0.00416 0.00000 0.00450 -0.51702 D211 -1.56876 0.00204 0.00407 0.00000 0.00366 -1.56509 D212 0.53350 0.00876 0.01980 0.00000 0.01952 0.55301 D213 2.62579 0.00745 0.01558 0.00000 0.01531 2.64110 D214 1.56686 -0.00349 -0.00788 0.00000 -0.00764 1.55922 D215 -2.61407 0.00323 0.00785 0.00000 0.00821 -2.60586 D216 -0.52178 0.00192 0.00364 0.00000 0.00400 -0.51778 Item Value Threshold Converged? Maximum Force 0.177633 0.000450 NO RMS Force 0.023952 0.000300 NO Maximum Displacement 1.164272 0.001800 NO RMS Displacement 0.186528 0.001200 NO Predicted change in Energy=-7.008902D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:10:56 2025, MaxMem= 4026531840 cpu: 2.2 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.477374 3.255965 -0.510774 2 6 0 2.222128 3.014072 -1.265684 3 6 0 2.100239 4.054219 -2.386398 4 8 0 2.424892 5.221477 -2.203730 5 6 0 1.027287 3.123809 -0.304577 6 16 0 -0.552556 2.969107 -1.199520 7 1 0 3.432096 3.805316 0.301073 8 1 0 2.249611 2.020136 -1.698319 9 1 0 1.095377 2.331843 0.432999 10 1 0 1.058703 4.086072 0.193337 11 7 0 -2.446396 9.377144 0.513277 12 6 0 -1.910303 8.281778 1.361497 13 6 0 -0.525920 8.714281 1.882128 14 8 0 -0.436414 9.377055 2.906652 15 6 0 -1.850757 6.984761 0.526255 16 16 0 -0.823752 5.706084 1.322298 17 1 0 -2.082418 9.479706 -0.393567 18 1 0 -2.572578 8.122539 2.203326 19 1 0 -2.853039 6.596221 0.423047 20 1 0 -1.452855 7.209700 -0.456838 21 7 0 -2.468362 -3.500233 2.030541 22 6 0 -2.767452 -2.044228 2.074406 23 6 0 -3.346312 -1.586884 0.734331 24 8 0 -4.285495 -0.804334 0.687791 25 6 0 -1.471815 -1.264502 2.340975 26 6 0 -1.760321 0.209634 2.399409 27 7 0 -2.437392 0.798063 3.454916 28 6 0 -1.482911 1.230197 1.528065 29 6 0 -2.546610 2.113970 3.192541 30 7 0 -1.980706 2.431015 2.029831 31 1 0 -1.546920 -3.781087 1.837940 32 1 0 -3.483141 -1.845976 2.863630 33 1 0 -1.041778 -1.589304 3.282964 34 1 0 -0.772682 -1.455140 1.533437 35 1 0 -2.783526 0.333699 4.262424 36 1 0 -0.953810 1.128066 0.593834 37 1 0 -3.031889 2.822433 3.847216 38 7 0 -7.387468 0.555472 -0.785313 39 6 0 -7.433792 1.852905 -1.507164 40 6 0 -8.534443 1.820204 -2.574786 41 8 0 -9.173411 2.829308 -2.842337 42 6 0 -6.071937 2.117079 -2.185654 43 6 0 -5.266371 3.105836 -1.388050 44 7 0 -5.764837 4.341186 -1.012957 45 6 0 -3.991540 3.059423 -0.882897 46 6 0 -4.807281 4.981500 -0.315359 47 7 0 -3.702678 4.245536 -0.206028 48 1 0 -6.839815 -0.167934 -1.160746 49 1 0 -7.649427 2.642817 -0.800025 50 1 0 -5.518636 1.187387 -2.257107 51 1 0 -6.239833 2.515752 -3.180854 52 1 0 -6.670276 4.695092 -1.220580 53 1 0 -3.307839 2.230006 -0.991956 54 1 0 -4.926493 5.969308 0.102698 55 30 0 -1.751434 3.800931 0.528022 56 6 0 4.688733 2.736033 -0.928159 57 8 0 4.621542 2.076330 -1.963048 58 6 0 5.706327 3.245007 0.143671 59 1 0 6.106504 4.211258 -0.168890 60 1 0 5.258867 3.348631 1.123203 61 1 0 6.535881 2.536706 0.233763 62 7 0 1.624401 3.654684 -3.589883 63 1 0 1.534799 2.671921 -3.804512 64 1 0 1.356216 4.344321 -4.277064 65 6 0 -3.425816 10.244600 0.967517 66 8 0 -3.797628 10.030032 2.118550 67 6 0 -3.659250 11.208380 -0.240432 68 1 0 -2.981536 12.060109 -0.158554 69 1 0 -3.501862 10.722621 -1.194290 70 1 0 -4.688864 11.579259 -0.225650 71 7 0 0.599177 8.367252 1.182508 72 1 0 0.838589 7.393923 1.053590 73 1 0 1.191838 9.086650 0.793752 74 6 0 -3.452289 -4.449952 2.248113 75 8 0 -4.563800 -3.975538 2.466570 76 6 0 -2.702023 -5.813672 2.102755 77 1 0 -2.737698 -6.136317 1.060621 78 1 0 -1.668956 -5.754144 2.418452 79 1 0 -3.191549 -6.573417 2.719697 80 7 0 -2.784223 -2.069216 -0.412871 81 1 0 -2.675961 -3.063620 -0.549342 82 1 0 -2.474449 -1.430026 -1.130036 83 6 0 -8.098388 0.351522 0.383896 84 8 0 -8.754390 1.325093 0.747752 85 6 0 -7.766839 -1.124849 0.772620 86 1 0 -8.496332 -1.791534 0.308399 87 1 0 -6.772314 -1.420036 0.467342 88 1 0 -7.826002 -1.244609 1.858754 89 7 0 -8.789628 0.647450 -3.219214 90 1 0 -8.030878 0.053963 -3.523188 91 1 0 -9.743280 0.367821 -3.396052 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0489804 0.0333269 0.0242286 Leave Link 202 at Sat Jan 4 23:10:56 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7524.6815066175 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6831 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.13D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 413 GePol: Fraction of low-weight points (<1% of avg) = 6.05% GePol: Cavity surface area = 881.698 Ang**2 GePol: Cavity volume = 972.039 Ang**3 Leave Link 301 at Sat Jan 4 23:10:56 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27007 LenP2D= 82002. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 786 786 786 786 786 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:10:57 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:10:57 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.032449 0.025676 -0.007712 Rot= 0.999997 -0.000075 0.002001 -0.001246 Ang= -0.27 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.20044896014 Leave Link 401 at Sat Jan 4 23:11:00 2025, MaxMem= 4026531840 cpu: 65.7 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139987683. Iteration 1 A*A^-1 deviation from unit magnitude is 1.58D-14 for 851. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 6342 552. Iteration 1 A^-1*A deviation from unit magnitude is 1.42D-14 for 851. Iteration 1 A^-1*A deviation from orthogonality is 5.73D-15 for 6303 565. E= -3298.33730828473 DIIS: error= 6.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.33730828473 IErMin= 1 ErrMin= 6.43D-03 ErrMax= 6.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-02 BMatP= 7.46D-02 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.929 Goal= None Shift= 0.000 GapD= 0.929 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.68D-04 MaxDP=3.29D-02 OVMax= 5.68D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.67D-04 CP: 9.97D-01 E= -3298.45650080210 Delta-E= -0.119192517368 Rises=F Damp=F DIIS: error= 8.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.45650080210 IErMin= 2 ErrMin= 8.73D-04 ErrMax= 8.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-03 BMatP= 7.46D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.73D-03 Coeff-Com: -0.269D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.267D-01 0.103D+01 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=7.74D-03 DE=-1.19D-01 OVMax= 1.08D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.01D-04 CP: 9.97D-01 1.06D+00 E= -3298.45590728849 Delta-E= 0.000593513603 Rises=F Damp=F DIIS: error= 1.58D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.45650080210 IErMin= 2 ErrMin= 8.73D-04 ErrMax= 1.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 1.71D-03 IDIUse=3 WtCom= 2.01D-01 WtEn= 7.99D-01 Coeff-Com: -0.349D-01 0.614D+00 0.421D+00 Coeff-En: 0.000D+00 0.575D+00 0.425D+00 Coeff: -0.701D-02 0.583D+00 0.424D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=7.04D-05 MaxDP=6.41D-03 DE= 5.94D-04 OVMax= 8.93D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.61D-05 CP: 9.97D-01 1.07D+00 4.08D-01 E= -3298.45833672248 Delta-E= -0.002429433986 Rises=F Damp=F DIIS: error= 4.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.45833672248 IErMin= 4 ErrMin= 4.02D-04 ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-04 BMatP= 1.71D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03 Coeff-Com: -0.160D-01 0.218D+00 0.257D+00 0.542D+00 Coeff-En: 0.000D+00 0.000D+00 0.219D-01 0.978D+00 Coeff: -0.160D-01 0.217D+00 0.256D+00 0.543D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=1.57D-03 DE=-2.43D-03 OVMax= 2.13D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 9.97D-01 1.08D+00 5.01D-01 6.56D-01 E= -3298.45851509148 Delta-E= -0.000178369000 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.45851509148 IErMin= 5 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 2.40D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.530D-02 0.567D-01 0.102D+00 0.316D+00 0.531D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.138D-01 0.986D+00 Coeff: -0.530D-02 0.567D-01 0.102D+00 0.315D+00 0.532D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=5.49D-06 MaxDP=4.57D-04 DE=-1.78D-04 OVMax= 6.41D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.70D-06 CP: 9.97D-01 1.08D+00 5.06D-01 7.11D-01 6.96D-01 E= -3298.45853348649 Delta-E= -0.000018395009 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.45853348649 IErMin= 6 ErrMin= 3.10D-05 ErrMax= 3.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 2.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-03 0.236D-02 0.202D-01 0.932D-01 0.261D+00 0.624D+00 Coeff: -0.729D-03 0.236D-02 0.202D-01 0.932D-01 0.261D+00 0.624D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=1.31D-04 DE=-1.84D-05 OVMax= 1.60D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 9.97D-01 1.08D+00 5.09D-01 7.20D-01 7.37D-01 CP: 7.51D-01 E= -3298.45853451122 Delta-E= -0.000001024735 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.45853451122 IErMin= 7 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-03-0.496D-02 0.863D-04 0.171D-01 0.897D-01 0.343D+00 Coeff-Com: 0.555D+00 Coeff: 0.159D-03-0.496D-02 0.863D-04 0.171D-01 0.897D-01 0.343D+00 Coeff: 0.555D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=3.43D-05 DE=-1.02D-06 OVMax= 4.97D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.88D-07 CP: 9.97D-01 1.08D+00 5.08D-01 7.23D-01 7.47D-01 CP: 7.84D-01 6.42D-01 E= -3298.45853467180 Delta-E= -0.000000160582 Rises=F Damp=F DIIS: error= 3.44D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.45853467180 IErMin= 8 ErrMin= 3.44D-06 ErrMax= 3.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03-0.296D-02-0.819D-03 0.574D-02 0.407D-01 0.170D+00 Coeff-Com: 0.321D+00 0.467D+00 Coeff: 0.121D-03-0.296D-02-0.819D-03 0.574D-02 0.407D-01 0.170D+00 Coeff: 0.321D+00 0.467D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=1.54D-05 DE=-1.61D-07 OVMax= 2.07D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 9.97D-01 1.08D+00 5.09D-01 7.23D-01 7.48D-01 CP: 7.89D-01 6.61D-01 6.48D-01 E= -3298.45853468205 Delta-E= -0.000000010246 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.45853468205 IErMin= 9 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 1.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-04-0.672D-03-0.474D-03-0.238D-03 0.495D-02 0.272D-01 Coeff-Com: 0.695D-01 0.264D+00 0.636D+00 Coeff: 0.353D-04-0.672D-03-0.474D-03-0.238D-03 0.495D-02 0.272D-01 Coeff: 0.695D-01 0.264D+00 0.636D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=5.47D-08 MaxDP=4.69D-06 DE=-1.02D-08 OVMax= 8.79D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.88D-08 CP: 9.97D-01 1.08D+00 5.09D-01 7.23D-01 7.48D-01 CP: 7.92D-01 6.66D-01 7.50D-01 8.52D-01 E= -3298.45853468319 Delta-E= -0.000000001135 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.45853468319 IErMin=10 ErrMin= 3.24D-07 ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-05-0.176D-04-0.143D-03-0.713D-03-0.179D-02-0.428D-02 Coeff-Com: 0.498D-03 0.833D-01 0.310D+00 0.613D+00 Coeff: 0.464D-05-0.176D-04-0.143D-03-0.713D-03-0.179D-02-0.428D-02 Coeff: 0.498D-03 0.833D-01 0.310D+00 0.613D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=1.60D-06 DE=-1.14D-09 OVMax= 3.50D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 9.97D-01 1.08D+00 5.09D-01 7.23D-01 7.49D-01 CP: 7.92D-01 6.72D-01 7.69D-01 9.18D-01 8.08D-01 E= -3298.45853468353 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.45853468353 IErMin=11 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-05 0.748D-04-0.208D-04-0.369D-03-0.162D-02-0.582D-02 Coeff-Com: -0.860D-02 0.123D-01 0.880D-01 0.333D+00 0.583D+00 Coeff: -0.164D-05 0.748D-04-0.208D-04-0.369D-03-0.162D-02-0.582D-02 Coeff: -0.860D-02 0.123D-01 0.880D-01 0.333D+00 0.583D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=6.84D-09 MaxDP=4.83D-07 DE=-3.42D-10 OVMax= 1.49D-06 Error on total polarization charges = 0.01205 SCF Done: E(RB3LYP) = -3298.45853468 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0280 KE= 3.208517774952D+03 PE=-2.281996556650D+04 EE= 8.788307750244D+03 Leave Link 502 at Sat Jan 4 23:12:19 2025, MaxMem= 4026531840 cpu: 1781.7 elap: 78.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:12:19 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= 42778 NPrTT= 267116 LenC2= 27007 LenP2D= 82002. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 233 Leave Link 701 at Sat Jan 4 23:12:22 2025, MaxMem= 4026531840 cpu: 70.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:12:22 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:12:34 2025, MaxMem= 4026531840 cpu: 287.6 elap: 12.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.09994693D+00-8.90950453D+00-1.79195379D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.015595836 -0.024889236 -0.030335872 2 6 0.013204480 0.008544927 0.008333319 3 6 0.004469289 0.006788896 -0.009831572 4 8 -0.001119586 0.012696060 0.008774381 5 6 0.008515050 -0.001887910 -0.010826362 6 16 -0.007869352 -0.005189368 -0.008579697 7 1 -0.004814089 0.016721905 0.021600210 8 1 0.003196637 -0.005631328 0.000199967 9 1 0.003499180 -0.003732032 0.005950909 10 1 0.000577179 0.005715616 0.003884531 11 7 -0.005037055 -0.016744115 0.038164294 12 6 0.008019090 -0.006618283 -0.020454870 13 6 -0.005886287 -0.000500886 0.024063752 14 8 -0.008274153 0.015154748 -0.000535624 15 6 0.000373512 0.009695618 0.005943195 16 16 0.005156487 0.001247286 0.015725701 17 1 0.012522694 -0.000017993 -0.024203794 18 1 -0.002520700 0.005705442 0.002814226 19 1 -0.005886934 0.000961979 -0.003670851 20 1 0.002142284 0.000360271 -0.007299708 21 7 -0.025292238 0.027543911 0.008707452 22 6 0.008961750 -0.028690890 -0.009690924 23 6 -0.024373940 0.000095936 0.002595009 24 8 0.001795288 0.017309034 0.006894692 25 6 -0.008852753 0.013638768 -0.001242502 26 6 0.006152098 -0.002971641 0.002601852 27 7 0.009312474 0.009558369 -0.020266452 28 6 -0.000903488 -0.015185808 0.013447546 29 6 -0.003599102 0.016210172 -0.001325497 30 7 0.003056646 -0.025040638 -0.003972187 31 1 0.026553305 -0.005088086 -0.004885055 32 1 -0.005462474 -0.002277918 0.001053719 33 1 0.004038011 -0.004686806 0.004520511 34 1 0.006151628 -0.000643864 -0.002526457 35 1 -0.006276320 -0.006275616 0.015158112 36 1 -0.001756946 0.005607387 -0.001463697 37 1 -0.000568918 -0.001086215 0.001034973 38 7 -0.010671411 0.042227500 0.008164356 39 6 0.004839049 -0.036834200 -0.008975314 40 6 -0.009638213 0.013273259 -0.004364462 41 8 -0.007440927 0.009491831 0.010851623 42 6 0.003961010 0.013111528 0.013749146 43 6 0.002283093 -0.005984118 -0.003530216 44 7 0.019868058 -0.010001222 0.002421973 45 6 -0.016606818 0.001580306 -0.006059422 46 6 0.012434098 0.006409960 0.009348136 47 7 -0.008753950 -0.018304734 -0.010224405 48 1 0.016438964 -0.018318900 -0.011237076 49 1 -0.007693999 -0.000449202 0.002298222 50 1 0.005033652 -0.003048447 -0.004850503 51 1 0.001490776 0.000949673 -0.008002319 52 1 -0.014573191 0.007969342 -0.003792121 53 1 0.002596455 0.002724069 0.002375175 54 1 -0.002478352 0.000091853 -0.000520726 55 30 -0.006945992 0.020244013 0.005790113 56 6 -0.060807859 0.029236546 0.028013335 57 8 0.045987657 -0.008220330 -0.000613229 58 6 0.024418410 -0.025797412 -0.030172284 59 1 0.001425171 0.001287378 -0.001515427 60 1 -0.006865511 -0.000692527 0.002391901 61 1 0.003017740 0.002254104 -0.000027193 62 7 0.002882821 -0.014147811 0.004332359 63 1 -0.005864686 0.001298533 -0.002254417 64 1 0.003352909 -0.000173851 -0.001633614 65 6 0.048634556 -0.040979810 -0.026263006 66 8 -0.031842454 0.037602530 -0.003475767 67 6 -0.029446175 0.013164856 0.033286620 68 1 0.000692044 0.002048212 0.001169884 69 1 0.002424606 -0.006586341 -0.001889250 70 1 0.000455186 0.003639503 -0.000531890 71 7 0.013260481 0.001727067 -0.021878479 72 1 -0.005659577 -0.000666938 -0.011348184 73 1 0.006605543 -0.000647333 0.010267719 74 6 0.052674827 0.041746587 -0.009638128 75 8 -0.018104127 -0.041721831 0.003317971 76 6 -0.043886583 -0.009683649 0.010229342 77 1 -0.001360460 -0.000760745 -0.001921212 78 1 0.004149548 0.005671620 0.002118585 79 1 -0.000364553 -0.002751320 -0.002316832 80 7 0.015270131 -0.009531428 -0.005598502 81 1 0.012650593 0.001762645 0.002094328 82 1 -0.011024168 -0.002347540 -0.005952688 83 6 0.039081873 0.003705998 -0.058457393 84 8 -0.016730307 -0.022791501 0.037156213 85 6 -0.028333598 0.015790726 0.032114450 86 1 -0.002620200 -0.000627639 0.000034064 87 1 0.005884305 0.004198920 -0.003408248 88 1 -0.002210052 -0.003055939 0.000499516 89 7 0.007148197 -0.011106016 0.001329930 90 1 -0.003996009 -0.008808101 0.008104535 91 1 0.001350511 0.004432637 -0.011364417 ------------------------------------------------------------------- Cartesian Forces: Max 0.060807859 RMS 0.015157894 Leave Link 716 at Sat Jan 4 23:12:34 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 0.074336452 RMS 0.010450796 Search for a local minimum. Step number 3 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10451D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.663 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.10466. Iteration 1 RMS(Cart)= 0.16512918 RMS(Int)= 0.01027573 Iteration 2 RMS(Cart)= 0.04866186 RMS(Int)= 0.00079859 Iteration 3 RMS(Cart)= 0.00162105 RMS(Int)= 0.00017461 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00017461 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017461 ITry= 1 IFail=0 DXMaxC= 1.26D+00 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 2.80549 -0.01828 -0.00916 0.00000 -0.00916 2.79633 R2 1.85437 0.02745 0.00301 0.00000 0.00301 1.85738 R3 2.61297 0.00761 0.06642 0.00000 0.06642 2.67939 R4 2.89860 0.00454 0.00463 0.00000 0.00463 2.90323 R5 2.90515 0.00716 0.00981 0.00000 0.00981 2.91496 R6 2.04914 0.00517 0.00631 0.00000 0.00631 2.05545 R7 2.31540 0.01310 0.01500 0.00000 0.01500 2.33040 R8 2.55946 0.00333 0.00614 0.00000 0.00614 2.56560 R9 3.44364 0.01495 0.01672 0.00000 0.01672 3.46035 R10 2.04917 0.00699 0.00769 0.00000 0.00769 2.05686 R11 2.04829 0.00687 0.00677 0.00000 0.00677 2.05506 R12 4.27331 0.01778 0.02040 0.00000 0.02040 4.29370 R13 2.80718 -0.01452 -0.00606 0.00000 -0.00606 2.80112 R14 1.85671 0.02698 0.00290 0.00000 0.00290 1.85961 R15 2.61717 0.01273 0.06951 0.00000 0.06951 2.68668 R16 2.91204 0.00447 0.00993 0.00000 0.00993 2.92197 R17 2.91743 0.00466 0.01204 0.00000 0.01204 2.92946 R18 2.04636 0.00289 0.00464 0.00000 0.00464 2.05099 R19 2.31206 0.00715 0.01127 0.00000 0.01127 2.32333 R20 2.58813 0.02331 0.02724 0.00000 0.02724 2.61537 R21 3.44503 0.01433 0.01705 0.00000 0.01705 3.46208 R22 2.04072 0.00547 0.00504 0.00000 0.00504 2.04576 R23 2.04876 0.00748 0.00797 0.00000 0.00797 2.05673 R24 4.27641 0.02145 0.02308 0.00000 0.02308 4.29949 R25 2.81012 -0.01595 -0.00554 0.00000 -0.00554 2.80459 R26 1.85639 0.02732 0.00309 0.00000 0.00309 1.85948 R27 2.61672 0.01033 0.06918 0.00000 0.06918 2.68590 R28 2.89075 0.00430 0.00408 0.00000 0.00408 2.89484 R29 2.90164 0.01156 0.01144 0.00000 0.01144 2.91308 R30 2.04788 0.00396 0.00484 0.00000 0.00484 2.05272 R31 2.31182 0.00943 0.01277 0.00000 0.01277 2.32459 R32 2.58047 0.01847 0.02161 0.00000 0.02161 2.60208 R33 2.84071 -0.00076 0.00036 0.00000 0.00036 2.84107 R34 2.05083 0.00693 0.00741 0.00000 0.00741 2.05824 R35 2.05037 0.00596 0.00627 0.00000 0.00627 2.05664 R36 2.61764 -0.00019 -0.00102 0.00000 -0.00101 2.61663 R37 2.58951 -0.00187 -0.00266 0.00000 -0.00266 2.58685 R38 2.54404 0.00058 0.00067 0.00000 0.00067 2.54471 R39 1.87789 0.01744 0.01891 0.00000 0.01891 1.89679 R40 2.63312 0.00299 0.00458 0.00000 0.00458 2.63770 R41 2.03807 -0.00012 -0.00075 0.00000 -0.00075 2.03733 R42 2.51600 -0.00540 -0.00530 0.00000 -0.00531 2.51070 R43 2.04057 0.00017 0.00016 0.00000 0.00016 2.04073 R44 3.86571 0.01544 0.01752 0.00000 0.01752 3.88323 R45 2.80708 -0.01607 -0.00591 0.00000 -0.00591 2.80117 R46 1.85558 0.02696 0.00390 0.00000 0.00390 1.85949 R47 2.61442 0.00968 0.06749 0.00000 0.06749 2.68191 R48 2.89832 0.00569 0.00563 0.00000 0.00563 2.90395 R49 2.91826 0.01564 0.01867 0.00000 0.01867 2.93693 R50 2.04449 0.00271 0.00349 0.00000 0.00349 2.04798 R51 2.31301 0.00934 0.01213 0.00000 0.01213 2.32514 R52 2.57430 0.01338 0.01706 0.00000 0.01706 2.59137 R53 2.84261 -0.00119 0.00124 0.00000 0.00124 2.84385 R54 2.04892 0.00550 0.00585 0.00000 0.00585 2.05477 R55 2.05064 0.00746 0.00781 0.00000 0.00781 2.05845 R56 2.61524 -0.00011 -0.00129 0.00000 -0.00129 2.61395 R57 2.59280 -0.00418 -0.00252 0.00000 -0.00252 2.59029 R58 2.54486 0.00347 0.00252 0.00000 0.00252 2.54738 R59 1.87852 0.01690 0.01849 0.00000 0.01849 1.89701 R60 2.63781 0.00122 0.00382 0.00000 0.00382 2.64163 R61 2.04167 -0.00069 -0.00110 0.00000 -0.00110 2.04057 R62 2.51677 -0.00695 -0.00702 0.00000 -0.00702 2.50975 R63 2.03946 0.00016 0.00009 0.00000 0.00009 2.03955 R64 4.02820 0.00795 0.01066 0.00000 0.01066 4.03886 R65 2.32269 0.00242 0.00016 0.00000 0.00016 2.32284 R66 2.95389 -0.01328 0.07672 0.00000 0.07672 3.03061 R67 2.06273 0.00209 0.00215 0.00000 0.00215 2.06488 R68 2.04444 0.00493 -0.01132 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D77 0.00661 0.00098 0.00509 0.00000 0.00574 0.01234 D78 3.13765 -0.00035 -0.00316 0.00000 -0.00393 3.13372 D79 -3.13063 0.00090 0.00833 0.00000 0.00910 -3.12152 D80 0.00042 -0.00044 0.00008 0.00000 -0.00057 -0.00015 D81 2.41712 0.00085 0.00092 0.00000 0.00090 2.41801 D82 -0.72984 -0.00242 -0.00302 0.00000 -0.00300 -0.73284 D83 -1.77533 0.00044 0.00132 0.00000 0.00131 -1.77402 D84 1.36090 -0.00283 -0.00262 0.00000 -0.00259 1.35831 D85 0.31621 0.00335 0.00361 0.00000 0.00359 0.31980 D86 -2.83074 0.00008 -0.00033 0.00000 -0.00031 -2.83105 D87 -3.13348 0.00216 0.00280 0.00000 0.00281 -3.13068 D88 -1.02983 0.00440 0.00499 0.00000 0.00498 -1.02485 D89 1.06538 0.00095 0.00161 0.00000 0.00161 1.06699 D90 1.05210 -0.00147 -0.00162 0.00000 -0.00161 1.05048 D91 -3.12744 0.00078 0.00056 0.00000 0.00056 -3.12687 D92 -1.03223 -0.00267 -0.00281 0.00000 -0.00281 -1.03503 D93 -1.03643 -0.00071 -0.00046 0.00000 -0.00046 -1.03690 D94 1.06722 0.00153 0.00172 0.00000 0.00171 1.06893 D95 -3.12076 -0.00192 -0.00165 0.00000 -0.00166 -3.12241 D96 0.92568 -0.00854 -0.00808 0.00000 -0.00805 0.91762 D97 -2.21597 -0.00875 -0.00812 0.00000 -0.00809 -2.22406 D98 -2.22126 -0.01186 -0.01203 0.00000 -0.01206 -2.23332 D99 0.92028 -0.01206 -0.01207 0.00000 -0.01210 0.90818 D100 1.24970 -0.00062 0.00039 0.00000 0.00040 1.25010 D101 -1.87555 0.00024 0.00122 0.00000 0.00122 -1.87433 D102 -0.85220 -0.00158 -0.00132 0.00000 -0.00131 -0.85351 D103 2.30574 -0.00072 -0.00049 0.00000 -0.00049 2.30525 D104 -2.94892 0.00219 0.00267 0.00000 0.00267 -2.94625 D105 0.20902 0.00305 0.00350 0.00000 0.00348 0.21250 D106 -3.12607 0.00085 0.00038 0.00000 0.00038 -3.12569 D107 0.01365 0.00082 0.00074 0.00000 0.00075 0.01440 D108 0.00288 0.00020 -0.00023 0.00000 -0.00023 0.00265 D109 -3.14058 0.00017 0.00014 0.00000 0.00015 -3.14044 D110 3.12481 -0.00061 -0.00026 0.00000 -0.00027 3.12454 D111 -0.02226 0.00136 0.00139 0.00000 0.00139 -0.02087 D112 -0.00251 0.00008 0.00040 0.00000 0.00038 -0.00213 D113 3.13360 0.00205 0.00205 0.00000 0.00204 3.13565 D114 -0.00230 -0.00043 -0.00003 0.00000 -0.00002 -0.00231 D115 3.14146 0.00047 0.00081 0.00000 0.00082 -3.14090 D116 3.14116 -0.00041 -0.00040 0.00000 -0.00039 3.14077 D117 0.00174 0.00049 0.00044 0.00000 0.00045 0.00218 D118 0.00118 -0.00032 -0.00041 0.00000 -0.00038 0.00080 D119 -2.99891 0.00559 0.00456 0.00000 0.00452 -2.99439 D120 -3.13499 -0.00232 -0.00209 0.00000 -0.00206 -3.13704 D121 0.14811 0.00359 0.00287 0.00000 0.00284 0.15096 D122 0.00071 0.00046 0.00026 0.00000 0.00024 0.00095 D123 2.88321 0.00263 0.00297 0.00000 0.00300 2.88622 D124 3.14013 -0.00045 -0.00058 0.00000 -0.00061 3.13952 D125 -0.26055 0.00172 0.00212 0.00000 0.00216 -0.25839 D126 -0.14065 0.00291 0.00325 0.00000 0.00322 -0.13743 D127 -2.31420 -0.00140 -0.00068 0.00000 -0.00071 -2.31491 D128 1.90693 -0.00414 -0.00194 0.00000 -0.00200 1.90492 D129 -3.02227 0.00264 0.00243 0.00000 0.00248 -3.01979 D130 1.08736 -0.00167 -0.00150 0.00000 -0.00144 1.08592 D131 -0.97469 -0.00441 -0.00275 0.00000 -0.00274 -0.97744 D132 1.51745 0.00434 0.00205 0.00000 0.00213 1.51958 D133 -0.58056 -0.00049 -0.00257 0.00000 -0.00252 -0.58308 D134 -2.67785 -0.00095 -0.00452 0.00000 -0.00445 -2.68231 D135 -1.61747 0.00453 0.00694 0.00000 0.00689 -1.61058 D136 2.56771 -0.00030 0.00232 0.00000 0.00224 2.56995 D137 0.47042 -0.00076 0.00037 0.00000 0.00030 0.47072 D138 0.00364 0.00105 0.00293 0.00000 0.00362 0.00726 D139 3.13359 -0.00040 -0.00618 0.00000 -0.00706 3.12653 D140 -3.13116 0.00126 0.00797 0.00000 0.00885 -3.12231 D141 -0.00121 -0.00019 -0.00113 0.00000 -0.00183 -0.00304 D142 2.54367 -0.00271 -0.00506 0.00000 -0.00506 2.53861 D143 -0.59656 -0.00218 -0.00406 0.00000 -0.00408 -0.60064 D144 -1.63846 0.00024 0.00142 0.00000 0.00142 -1.63704 D145 1.50449 0.00077 0.00241 0.00000 0.00241 1.50690 D146 0.45657 0.00185 0.00171 0.00000 0.00172 0.45829 D147 -2.68367 0.00238 0.00271 0.00000 0.00271 -2.68096 D148 -1.77840 0.00781 0.00520 0.00000 0.00519 -1.77321 D149 0.31693 0.00678 0.00596 0.00000 0.00597 0.32290 D150 2.40835 0.00421 0.00301 0.00000 0.00300 2.41135 D151 2.39945 -0.00204 -0.00341 0.00000 -0.00342 2.39603 D152 -1.78841 -0.00307 -0.00265 0.00000 -0.00264 -1.79105 D153 0.30301 -0.00563 -0.00560 0.00000 -0.00560 0.29740 D154 0.31129 0.00268 0.00165 0.00000 0.00164 0.31293 D155 2.40662 0.00165 0.00240 0.00000 0.00242 2.40904 D156 -1.78515 -0.00091 -0.00054 0.00000 -0.00055 -1.78570 D157 -0.73175 0.00912 0.00873 0.00000 0.00872 -0.72302 D158 2.41076 0.00975 0.00941 0.00000 0.00940 2.42016 D159 2.41120 0.00966 0.00973 0.00000 0.00974 2.42094 D160 -0.72947 0.01030 0.01041 0.00000 0.01041 -0.71906 D161 -0.92808 -0.00196 0.00006 0.00000 0.00005 -0.92803 D162 2.21304 -0.00201 0.00063 0.00000 0.00062 2.21366 D163 -3.02786 -0.00368 -0.00406 0.00000 -0.00402 -3.03188 D164 0.11326 -0.00373 -0.00349 0.00000 -0.00345 0.10981 D165 1.16943 0.00252 0.00339 0.00000 0.00336 1.17279 D166 -1.97263 0.00247 0.00396 0.00000 0.00393 -1.96870 D167 3.14087 -0.00091 -0.00058 0.00000 -0.00058 3.14029 D168 -0.00017 -0.00064 -0.00024 0.00000 -0.00024 -0.00042 D169 -0.00036 -0.00087 -0.00103 0.00000 -0.00102 -0.00138 D170 -3.14141 -0.00060 -0.00068 0.00000 -0.00068 3.14110 D171 -3.14152 0.00087 -0.00018 0.00000 -0.00018 3.14149 D172 0.00185 -0.00040 -0.00058 0.00000 -0.00058 0.00127 D173 -0.00034 0.00083 0.00032 0.00000 0.00032 -0.00002 D174 -3.14015 -0.00044 -0.00007 0.00000 -0.00008 -3.14023 D175 0.00098 0.00063 0.00142 0.00000 0.00142 0.00240 D176 -3.13921 0.00062 0.00050 0.00000 0.00050 -3.13871 D177 -3.14116 0.00036 0.00108 0.00000 0.00109 -3.14008 D178 0.00184 0.00035 0.00016 0.00000 0.00016 0.00200 D179 0.00090 -0.00046 0.00050 0.00000 0.00050 0.00141 D180 3.08642 -0.00289 -0.00189 0.00000 -0.00191 3.08451 D181 3.14073 0.00081 0.00090 0.00000 0.00091 -3.14155 D182 -0.05695 -0.00162 -0.00148 0.00000 -0.00150 -0.05845 D183 -0.00115 -0.00011 -0.00118 0.00000 -0.00117 -0.00232 D184 -3.01420 0.00039 -0.00070 0.00000 -0.00073 -3.01493 D185 3.13903 -0.00010 -0.00026 0.00000 -0.00024 3.13879 D186 0.12598 0.00040 0.00022 0.00000 0.00020 0.12618 D187 0.83966 -0.00075 0.00072 0.00000 0.00075 0.84041 D188 2.93961 0.00417 0.00461 0.00000 0.00463 2.94425 D189 -1.25974 0.00057 0.00025 0.00000 0.00023 -1.25950 D190 -2.42814 -0.00163 -0.00022 0.00000 -0.00021 -2.42835 D191 -0.32819 0.00329 0.00367 0.00000 0.00368 -0.32452 D192 1.75564 -0.00031 -0.00069 0.00000 -0.00073 1.75492 D193 -1.56548 0.00117 0.00377 0.00000 0.00326 -1.56222 D194 0.55115 -0.00056 0.02019 0.00000 0.01987 0.57102 D195 2.64049 0.00089 0.01647 0.00000 0.01616 2.65665 D196 1.55994 0.00077 -0.00792 0.00000 -0.00767 1.55227 D197 -2.60662 -0.00095 0.00850 0.00000 0.00894 -2.59768 D198 -0.51728 0.00049 0.00478 0.00000 0.00523 -0.51205 D199 -1.56587 0.00081 0.00349 0.00000 0.00299 -1.56288 D200 0.55080 -0.00092 0.01994 0.00000 0.01964 0.57044 D201 2.64007 0.00056 0.01617 0.00000 0.01587 2.65594 D202 1.56039 0.00113 -0.00759 0.00000 -0.00736 1.55303 D203 -2.60613 -0.00060 0.00886 0.00000 0.00929 -2.59684 D204 -0.51686 0.00088 0.00509 0.00000 0.00552 -0.51134 D205 -1.56602 0.00111 0.00338 0.00000 0.00287 -1.56315 D206 0.55114 -0.00059 0.02019 0.00000 0.01990 0.57104 D207 2.64023 0.00087 0.01628 0.00000 0.01598 2.65621 D208 1.55992 0.00079 -0.00794 0.00000 -0.00772 1.55220 D209 -2.60611 -0.00090 0.00888 0.00000 0.00932 -2.59679 D210 -0.51702 0.00055 0.00497 0.00000 0.00540 -0.51162 D211 -1.56509 0.00113 0.00405 0.00000 0.00351 -1.56158 D212 0.55301 0.00002 0.02156 0.00000 0.02122 0.57424 D213 2.64110 0.00096 0.01691 0.00000 0.01657 2.65767 D214 1.55922 0.00086 -0.00844 0.00000 -0.00817 1.55105 D215 -2.60586 -0.00026 0.00907 0.00000 0.00954 -2.59632 D216 -0.51778 0.00069 0.00442 0.00000 0.00489 -0.51289 Item Value Threshold Converged? Maximum Force 0.074336 0.000450 NO RMS Force 0.010451 0.000300 NO Maximum Displacement 1.256069 0.001800 NO RMS Displacement 0.207995 0.001200 NO Predicted change in Energy=-6.257077D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:12:34 2025, MaxMem= 4026531840 cpu: 2.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.562090 3.294925 -0.531015 2 6 0 2.320695 3.058199 -1.300801 3 6 0 2.216668 4.107954 -2.417706 4 8 0 2.540969 5.280736 -2.217265 5 6 0 1.114243 3.155773 -0.344582 6 16 0 -0.485170 3.004490 -1.223254 7 1 0 3.484081 3.842512 0.281462 8 1 0 2.356573 2.064497 -1.741660 9 1 0 1.188404 2.353631 0.387387 10 1 0 1.144557 4.116803 0.163487 11 7 0 -2.477662 9.416770 0.515101 12 6 0 -1.937460 8.334753 1.372189 13 6 0 -0.582704 8.829750 1.929384 14 8 0 -0.565020 9.502106 2.958551 15 6 0 -1.841488 7.033388 0.535303 16 16 0 -0.821963 5.734566 1.329056 17 1 0 -2.077479 9.513084 -0.378745 18 1 0 -2.616711 8.156285 2.199672 19 1 0 -2.840953 6.635235 0.414905 20 1 0 -1.429900 7.269771 -0.444124 21 7 0 -2.416734 -3.515606 2.091581 22 6 0 -2.737069 -2.066477 2.097310 23 6 0 -3.288769 -1.639027 0.733648 24 8 0 -4.241533 -0.864897 0.655155 25 6 0 -1.453906 -1.262575 2.386382 26 6 0 -1.745485 0.212041 2.414601 27 7 0 -2.449668 0.820598 3.439818 28 6 0 -1.448161 1.219216 1.536486 29 6 0 -2.554260 2.132544 3.154863 30 7 0 -1.959765 2.430561 2.004667 31 1 0 -1.479713 -3.766982 1.927133 32 1 0 -3.479764 -1.865532 2.864102 33 1 0 -1.045733 -1.570636 3.348043 34 1 0 -0.729384 -1.460837 1.598843 35 1 0 -2.820695 0.366872 4.254659 36 1 0 -0.897157 1.107679 0.616557 37 1 0 -3.056952 2.849533 3.786864 38 7 0 -7.356090 0.507036 -0.896711 39 6 0 -7.406192 1.807788 -1.605794 40 6 0 -8.492344 1.782369 -2.692574 41 8 0 -9.136026 2.799364 -2.948124 42 6 0 -6.028902 2.100450 -2.263688 43 6 0 -5.230906 3.086421 -1.453882 44 7 0 -5.731652 4.316654 -1.067688 45 6 0 -3.959326 3.044647 -0.943773 46 6 0 -4.779797 4.956339 -0.359224 47 7 0 -3.675170 4.226610 -0.253612 48 1 0 -6.788404 -0.196367 -1.285567 49 1 0 -7.646472 2.585072 -0.889832 50 1 0 -5.462352 1.175588 -2.340838 51 1 0 -6.189942 2.510993 -3.259710 52 1 0 -6.646080 4.674323 -1.276531 53 1 0 -3.268988 2.221837 -1.055261 54 1 0 -4.907851 5.939779 0.066571 55 30 0 -1.719800 3.813714 0.504004 56 6 0 4.800306 2.759597 -0.967603 57 8 0 4.621472 2.140065 -2.014082 58 6 0 6.104482 3.072406 -0.088274 59 1 0 6.562534 3.998611 -0.443662 60 1 0 5.923550 3.160385 0.968629 61 1 0 6.839531 2.265320 -0.204776 62 7 0 1.758308 3.701741 -3.629370 63 1 0 1.669761 2.719430 -3.846180 64 1 0 1.500870 4.390213 -4.321618 65 6 0 -3.514283 10.274075 0.975273 66 8 0 -3.822473 9.962464 2.122502 67 6 0 -4.023971 11.424196 -0.018628 68 1 0 -3.426395 12.325151 0.139768 69 1 0 -3.987792 11.165111 -1.062335 70 1 0 -5.071658 11.670915 0.197187 71 7 0 0.587036 8.537340 1.249939 72 1 0 0.876274 7.577647 1.117557 73 1 0 1.155467 9.287315 0.883607 74 6 0 -3.436253 -4.482138 2.307301 75 8 0 -4.505791 -3.900223 2.462531 76 6 0 -3.025121 -6.032210 2.277656 77 1 0 -3.111843 -6.407150 1.255031 78 1 0 -2.033733 -6.242050 2.639082 79 1 0 -3.708322 -6.613754 2.909660 80 7 0 -2.673115 -2.143222 -0.390084 81 1 0 -2.536131 -3.137091 -0.499501 82 1 0 -2.354309 -1.516633 -1.113740 83 6 0 -8.114712 0.301061 0.284903 84 8 0 -8.746152 1.324909 0.537253 85 6 0 -8.029536 -1.136154 0.988000 86 1 0 -8.803036 -1.784653 0.568175 87 1 0 -7.077038 -1.625981 0.895503 88 1 0 -8.216318 -1.039360 2.065144 89 7 0 -8.721047 0.605520 -3.358280 90 1 0 -7.953077 0.018381 -3.651512 91 1 0 -9.667207 0.319565 -3.560901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0475196 0.0325936 0.0237114 Leave Link 202 at Sat Jan 4 23:12:34 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7451.7401814563 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6997 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.34D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 475 GePol: Fraction of low-weight points (<1% of avg) = 6.79% GePol: Cavity surface area = 899.397 Ang**2 GePol: Cavity volume = 984.045 Ang**3 Leave Link 301 at Sat Jan 4 23:12:34 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26584 LenP2D= 80432. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.06D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 786 786 786 786 786 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:12:35 2025, MaxMem= 4026531840 cpu: 21.5 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:12:35 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.050250 0.029003 -0.001974 Rot= 0.999995 0.000170 0.002599 -0.001857 Ang= 0.37 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.21374990096 Leave Link 401 at Sat Jan 4 23:12:38 2025, MaxMem= 4026531840 cpu: 64.5 elap: 2.7 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 146874027. Iteration 1 A*A^-1 deviation from unit magnitude is 1.23D-14 for 861. Iteration 1 A*A^-1 deviation from orthogonality is 5.38D-15 for 2604 100. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 6988. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 6996 4381. E= -3298.33766786272 DIIS: error= 8.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.33766786272 IErMin= 1 ErrMin= 8.42D-03 ErrMax= 8.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-02 BMatP= 7.70D-02 IDIUse=3 WtCom= 9.16D-01 WtEn= 8.42D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.898 Goal= None Shift= 0.000 GapD= 0.898 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.45D-04 MaxDP=3.18D-02 OVMax= 6.14D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.44D-04 CP: 9.98D-01 E= -3298.46632312245 Delta-E= -0.128655259730 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.46632312245 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-03 BMatP= 7.70D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.344D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.340D-01 0.103D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=9.53D-03 DE=-1.29D-01 OVMax= 1.19D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.10D-04 CP: 9.98D-01 1.07D+00 E= -3298.46550938669 Delta-E= 0.000813735754 Rises=F Damp=F DIIS: error= 2.00D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.46632312245 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 2.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-03 BMatP= 1.82D-03 IDIUse=3 WtCom= 1.83D-01 WtEn= 8.17D-01 Coeff-Com: -0.398D-01 0.638D+00 0.402D+00 Coeff-En: 0.000D+00 0.592D+00 0.408D+00 Coeff: -0.727D-02 0.601D+00 0.407D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=7.72D-05 MaxDP=7.29D-03 DE= 8.14D-04 OVMax= 1.04D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.44D-05 CP: 9.98D-01 1.08D+00 3.74D-01 E= -3298.46829630569 Delta-E= -0.002786919002 Rises=F Damp=F DIIS: error= 4.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.46829630569 IErMin= 4 ErrMin= 4.86D-04 ErrMax= 4.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-04 BMatP= 1.82D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.86D-03 Coeff-Com: -0.172D-01 0.215D+00 0.249D+00 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.347D-01 0.965D+00 Coeff: -0.172D-01 0.214D+00 0.248D+00 0.555D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=1.58D-03 DE=-2.79D-03 OVMax= 2.25D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 9.98D-01 1.09D+00 4.72D-01 6.68D-01 E= -3298.46850909325 Delta-E= -0.000212787552 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.46850909325 IErMin= 5 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 2.76D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.417D-02 0.378D-01 0.792D-01 0.274D+00 0.613D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.417D-02 0.377D-01 0.791D-01 0.274D+00 0.614D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=3.84D-04 DE=-2.13D-04 OVMax= 4.40D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.20D-06 CP: 9.98D-01 1.09D+00 4.76D-01 7.21D-01 7.67D-01 E= -3298.46852120325 Delta-E= -0.000012110000 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.46852120325 IErMin= 6 ErrMin= 3.19D-05 ErrMax= 3.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-03 0.188D-02 0.216D-01 0.100D+00 0.326D+00 0.551D+00 Coeff: -0.783D-03 0.188D-02 0.216D-01 0.100D+00 0.326D+00 0.551D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=1.35D-04 DE=-1.21D-05 OVMax= 1.56D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 9.98D-01 1.09D+00 4.79D-01 7.29D-01 7.89D-01 CP: 6.87D-01 E= -3298.46852222732 Delta-E= -0.000001024073 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.46852222732 IErMin= 7 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-03-0.428D-02 0.161D-02 0.199D-01 0.108D+00 0.322D+00 Coeff-Com: 0.553D+00 Coeff: 0.116D-03-0.428D-02 0.161D-02 0.199D-01 0.108D+00 0.322D+00 Coeff: 0.553D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=5.44D-07 MaxDP=5.16D-05 DE=-1.02D-06 OVMax= 7.30D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.34D-07 CP: 9.98D-01 1.09D+00 4.79D-01 7.32D-01 7.99D-01 CP: 7.30D-01 6.41D-01 E= -3298.46852237828 Delta-E= -0.000000150958 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.46852237828 IErMin= 8 ErrMin= 4.13D-06 ErrMax= 4.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03-0.265D-02-0.329D-03 0.548D-02 0.444D-01 0.156D+00 Coeff-Com: 0.329D+00 0.468D+00 Coeff: 0.114D-03-0.265D-02-0.329D-03 0.548D-02 0.444D-01 0.156D+00 Coeff: 0.329D+00 0.468D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=1.86D-05 DE=-1.51D-07 OVMax= 2.51D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 9.98D-01 1.09D+00 4.79D-01 7.32D-01 8.02D-01 CP: 7.36D-01 6.75D-01 6.01D-01 E= -3298.46852239588 Delta-E= -0.000000017601 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.46852239588 IErMin= 9 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-04-0.757D-03-0.376D-03-0.980D-04 0.747D-02 0.349D-01 Coeff-Com: 0.896D-01 0.241D+00 0.628D+00 Coeff: 0.416D-04-0.757D-03-0.376D-03-0.980D-04 0.747D-02 0.349D-01 Coeff: 0.896D-01 0.241D+00 0.628D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=5.64D-08 MaxDP=4.77D-06 DE=-1.76D-08 OVMax= 7.31D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.10D-08 CP: 9.98D-01 1.09D+00 4.79D-01 7.32D-01 8.02D-01 CP: 7.41D-01 6.79D-01 6.91D-01 8.81D-01 E= -3298.46852239690 Delta-E= -0.000000001017 Rises=F Damp=F DIIS: error= 3.84D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.46852239690 IErMin=10 ErrMin= 3.84D-07 ErrMax= 3.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-05-0.138D-04-0.152D-03-0.898D-03-0.255D-02-0.407D-02 Coeff-Com: -0.406D-03 0.647D-01 0.342D+00 0.602D+00 Coeff: 0.568D-05-0.138D-04-0.152D-03-0.898D-03-0.255D-02-0.407D-02 Coeff: -0.406D-03 0.647D-01 0.342D+00 0.602D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=2.00D-06 DE=-1.02D-09 OVMax= 4.70D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 9.98D-01 1.09D+00 4.79D-01 7.32D-01 8.03D-01 CP: 7.41D-01 6.86D-01 7.09D-01 9.54D-01 8.15D-01 E= -3298.46852239744 Delta-E= -0.000000000544 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.46852239744 IErMin=11 ErrMin= 2.12D-07 ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 2.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-05 0.726D-04-0.392D-04-0.449D-03-0.211D-02-0.577D-02 Coeff-Com: -0.968D-02 0.751D-02 0.106D+00 0.305D+00 0.600D+00 Coeff: -0.122D-05 0.726D-04-0.392D-04-0.449D-03-0.211D-02-0.577D-02 Coeff: -0.968D-02 0.751D-02 0.106D+00 0.305D+00 0.600D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=7.31D-09 MaxDP=6.04D-07 DE=-5.44D-10 OVMax= 1.50D-06 Error on total polarization charges = 0.01225 SCF Done: E(RB3LYP) = -3298.46852240 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0284 KE= 3.207499853103D+03 PE=-2.267489438702D+04 EE= 8.717185830061D+03 Leave Link 502 at Sat Jan 4 23:13:57 2025, MaxMem= 4026531840 cpu: 1766.8 elap: 78.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:13:57 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= 42778 NPrTT= 267116 LenC2= 26584 LenP2D= 80432. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 250 Leave Link 701 at Sat Jan 4 23:14:00 2025, MaxMem= 4026531840 cpu: 71.3 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:14:00 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:14:11 2025, MaxMem= 4026531840 cpu: 278.0 elap: 11.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26512741D+00-9.12590510D+00-1.39412114D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.023760412 -0.020196085 -0.009496396 2 6 0.010993806 0.005218974 0.006383898 3 6 0.005964752 0.012418990 -0.007613398 4 8 -0.005519021 0.000067795 0.003861901 5 6 0.007330186 -0.000653714 -0.007694323 6 16 -0.004384905 -0.005106728 -0.007447259 7 1 -0.000299001 0.016226301 0.023310596 8 1 0.001947629 -0.002733867 0.001107787 9 1 0.003069073 -0.001355776 0.004122281 10 1 -0.000112902 0.003550315 0.003340618 11 7 -0.025044905 0.015167078 0.015452140 12 6 0.007884767 -0.008963669 -0.016305926 13 6 -0.002085431 -0.000503449 0.024616523 14 8 -0.005125140 0.007659231 -0.010702710 15 6 0.001579130 0.009643817 0.003799600 16 16 0.005892097 0.006111279 0.014228271 17 1 0.010314821 0.003948963 -0.025811938 18 1 -0.000120225 0.005665890 0.000911734 19 1 -0.004687947 0.002066716 -0.003973056 20 1 0.001214407 -0.000673872 -0.004800924 21 7 -0.020561977 -0.015887747 0.008122048 22 6 0.007379628 -0.026496009 -0.005904811 23 6 -0.026523744 0.002046660 -0.001737891 24 8 0.011859268 0.008307488 0.003805620 25 6 -0.007359097 0.010547878 -0.001714585 26 6 0.004282164 -0.002923077 0.002640996 27 7 0.005021029 0.004264464 -0.009946507 28 6 -0.000606230 -0.010819402 0.010296531 29 6 -0.004087076 0.014461043 0.000115169 30 7 0.005008025 -0.024693991 -0.006578159 31 1 0.026297680 -0.009540686 -0.003441881 32 1 -0.003283510 -0.001564445 -0.000488933 33 1 0.002909007 -0.003911246 0.002326009 34 1 0.004813617 -0.000357432 -0.000639248 35 1 -0.003082808 -0.001884469 0.007260591 36 1 -0.001227443 0.005494754 -0.002011266 37 1 -0.000577543 -0.001101164 0.001007870 38 7 -0.011831429 0.005031032 0.031073818 39 6 0.008058994 -0.031800254 -0.007981286 40 6 -0.012123726 0.014016090 -0.006438645 41 8 -0.002716520 -0.002406167 0.010559086 42 6 0.001841973 0.010441299 0.012213378 43 6 0.000625491 -0.004842789 -0.002018484 44 7 0.009408156 -0.004687897 0.000792517 45 6 -0.012559870 0.000881222 -0.004763866 46 6 0.008788282 0.007297265 0.008088878 47 7 -0.005977362 -0.021041542 -0.010640401 48 1 0.015882825 -0.021000710 -0.007558951 49 1 -0.006019201 -0.000839102 -0.000117488 50 1 0.003666156 -0.001442750 -0.004946458 51 1 0.001523100 -0.000269969 -0.005416466 52 1 -0.006089090 0.004441208 -0.001733040 53 1 0.002963010 0.002236529 0.002308493 54 1 -0.002345956 0.000121437 -0.000503203 55 30 -0.005680548 0.019375490 0.005315787 56 6 -0.056510014 0.020688801 0.015737094 57 8 0.052151483 -0.014620004 -0.008653032 58 6 -0.015394629 -0.016286709 -0.032769064 59 1 -0.001263098 0.001339156 -0.001868659 60 1 -0.011448422 0.002781450 0.009460015 61 1 -0.003654089 0.001014456 -0.005129581 62 7 0.003338345 -0.008852208 0.007218400 63 1 -0.005192217 0.001171441 -0.001488126 64 1 0.003173509 -0.000089188 -0.001996933 65 6 0.042122464 -0.038594637 -0.011936235 66 8 -0.040211133 0.040261855 0.003874790 67 6 -0.001735426 -0.016784231 0.035472829 68 1 0.002068372 -0.000159792 0.001679677 69 1 0.007048716 -0.009691857 -0.009087642 70 1 0.003386590 -0.001986910 0.005154869 71 7 0.002359499 0.003079077 -0.013101334 72 1 -0.006197772 -0.000481433 -0.010732723 73 1 0.006327528 -0.000733286 0.010173740 74 6 0.038756378 0.042985538 -0.006902390 75 8 -0.030801761 -0.043850111 0.005905467 76 6 -0.028309006 0.027425121 0.002642243 77 1 -0.000615255 0.001916299 -0.001945189 78 1 0.013129810 0.007301217 0.002168175 79 1 -0.002838342 0.005261807 -0.002599642 80 7 0.008631238 -0.002960861 0.001564401 81 1 0.011674710 0.001819927 0.003502382 82 1 -0.010667890 -0.002115212 -0.006369688 83 6 0.030552893 0.013582801 -0.049931610 84 8 -0.025494730 -0.019354928 0.045360600 85 6 -0.016765141 0.035694275 -0.001187801 86 1 -0.001219835 0.001056190 -0.001806163 87 1 0.013253243 0.000729628 -0.008957550 88 1 -0.003356772 0.004427956 -0.003457794 89 7 0.006084299 -0.001705253 0.004172564 90 1 -0.003573195 -0.007814262 0.008368707 91 1 0.000942772 0.004532686 -0.011169436 ------------------------------------------------------------------- Cartesian Forces: Max 0.056510014 RMS 0.013797703 Leave Link 716 at Sat Jan 4 23:14:11 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 0.083264305 RMS 0.011583509 Search for a local minimum. Step number 4 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11584D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00301 0.00318 0.00358 Eigenvalues --- 0.00362 0.00365 0.00373 0.00405 0.00412 Eigenvalues --- 0.00452 0.00486 0.00488 0.00503 0.00505 Eigenvalues --- 0.00660 0.00660 0.00660 0.00661 0.00722 Eigenvalues --- 0.00727 0.01151 0.01161 0.01177 0.01197 Eigenvalues --- 0.01198 0.01198 0.01199 0.01203 0.01365 Eigenvalues --- 0.01366 0.01374 0.01376 0.01418 0.01491 Eigenvalues --- 0.01527 0.01654 0.02056 0.02067 0.02104 Eigenvalues --- 0.02105 0.02120 0.02192 0.02203 0.02319 Eigenvalues --- 0.02333 0.02353 0.02353 0.02353 0.02353 Eigenvalues --- 0.02353 0.02353 0.02353 0.02353 0.02475 Eigenvalues --- 0.02482 0.02551 0.02552 0.02552 0.02552 Eigenvalues --- 0.02798 0.02802 0.04347 0.04437 0.04458 Eigenvalues --- 0.04598 0.04740 0.04762 0.04778 0.04897 Eigenvalues --- 0.05001 0.05076 0.05118 0.05172 0.05505 Eigenvalues --- 0.05575 0.05821 0.05870 0.06097 0.06183 Eigenvalues --- 0.06230 0.06485 0.06792 0.06798 0.06799 Eigenvalues --- 0.06802 0.07396 0.07403 0.07405 0.07414 Eigenvalues --- 0.08467 0.08582 0.09027 0.09160 0.09602 Eigenvalues --- 0.10568 0.11218 0.11339 0.12210 0.12218 Eigenvalues --- 0.12587 0.12669 0.13038 0.13792 0.13867 Eigenvalues --- 0.15290 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16162 Eigenvalues --- 0.16720 0.16900 0.16965 0.17290 0.17930 Eigenvalues --- 0.18047 0.18055 0.18128 0.18262 0.19426 Eigenvalues --- 0.20188 0.22000 0.22000 0.22008 0.22013 Eigenvalues --- 0.22028 0.22034 0.22133 0.22187 0.22699 Eigenvalues --- 0.22752 0.23425 0.23543 0.24059 0.24743 Eigenvalues --- 0.24993 0.24994 0.24994 0.24994 0.24995 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25285 0.25323 Eigenvalues --- 0.28910 0.29050 0.29323 0.29373 0.29389 Eigenvalues --- 0.29452 0.29672 0.29722 0.30127 0.31552 Eigenvalues --- 0.31552 0.31552 0.32026 0.32065 0.33305 Eigenvalues --- 0.33329 0.33461 0.33476 0.34520 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35849 0.35924 0.35949 0.35984 0.35994 Eigenvalues --- 0.36006 0.36030 0.36032 0.36049 0.36065 Eigenvalues --- 0.36095 0.36108 0.36110 0.36130 0.36181 Eigenvalues --- 0.36446 0.37557 0.42360 0.42552 0.45108 Eigenvalues --- 0.45166 0.45972 0.45972 0.45972 0.45973 Eigenvalues --- 0.45973 0.45973 0.45973 0.45974 0.48100 Eigenvalues --- 0.48295 0.51211 0.51298 0.51337 0.51385 Eigenvalues --- 0.51554 0.51563 0.53999 0.54039 0.54951 Eigenvalues --- 0.55021 0.55021 0.55061 0.56041 0.56292 Eigenvalues --- 0.56392 0.58340 0.58340 0.58343 0.91504 Eigenvalues --- 0.91504 0.91504 0.91606 0.97470 0.97516 Eigenvalues --- 0.97849 0.98032 RFO step: Lambda=-1.26276268D-01 EMin= 2.30000050D-03 Quartic linear search produced a step of -0.44692. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.14714387 RMS(Int)= 0.00615406 Iteration 2 RMS(Cart)= 0.01019274 RMS(Int)= 0.00009169 Iteration 3 RMS(Cart)= 0.00004835 RMS(Int)= 0.00008580 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008580 ITry= 1 IFail=0 DXMaxC= 7.31D-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 2.79633 -0.01698 0.00409 -0.03556 -0.03147 2.76486 R2 1.85738 0.02833 -0.00134 0.04002 0.03868 1.89605 R3 2.67939 -0.02246 -0.02968 -0.00499 -0.03468 2.64471 R4 2.90323 0.00312 -0.00207 0.00854 0.00647 2.90970 R5 2.91496 0.00294 -0.00438 0.01144 0.00706 2.92202 R6 2.05545 0.00212 -0.00282 0.00720 0.00438 2.05983 R7 2.33040 -0.00076 -0.00670 0.00648 -0.00022 2.33018 R8 2.56560 -0.00144 -0.00274 0.00174 -0.00100 2.56460 R9 3.46035 0.00967 -0.00747 0.03027 0.02280 3.48315 R10 2.05686 0.00398 -0.00344 0.01071 0.00727 2.06413 R11 2.05506 0.00469 -0.00303 0.01121 0.00818 2.06324 R12 4.29370 0.01361 -0.00912 0.05761 0.04849 4.34219 R13 2.80112 -0.01354 0.00271 -0.02816 -0.02545 2.77566 R14 1.85961 0.02803 -0.00130 0.03962 0.03832 1.89793 R15 2.68668 -0.01737 -0.03106 0.00179 -0.02928 2.65740 R16 2.92197 -0.00115 -0.00444 0.00412 -0.00031 2.92165 R17 2.92946 -0.00203 -0.00538 0.00346 -0.00192 2.92755 R18 2.05099 -0.00016 -0.00207 0.00284 0.00077 2.05176 R19 2.32333 -0.00485 -0.00504 0.00200 -0.00303 2.32030 R20 2.61537 0.00843 -0.01218 0.02343 0.01125 2.62662 R21 3.46208 0.00911 -0.00762 0.02887 0.02125 3.48332 R22 2.04576 0.00401 -0.00225 0.00909 0.00684 2.05260 R23 2.05673 0.00463 -0.00356 0.01178 0.00822 2.06495 R24 4.29949 0.01790 -0.01031 0.07218 0.06187 4.36135 R25 2.80459 -0.01633 0.00247 -0.03239 -0.02992 2.77467 R26 1.85948 0.02805 -0.00138 0.03986 0.03848 1.89796 R27 2.68590 -0.02035 -0.03092 -0.00170 -0.03262 2.65328 R28 2.89484 0.00311 -0.00183 0.00818 0.00636 2.90119 R29 2.91308 0.00801 -0.00511 0.02166 0.01655 2.92963 R30 2.05272 0.00161 -0.00216 0.00552 0.00335 2.05607 R31 2.32459 -0.00420 -0.00571 0.00335 -0.00236 2.32224 R32 2.60208 0.00656 -0.00966 0.01849 0.00883 2.61091 R33 2.84107 -0.00195 -0.00016 -0.00273 -0.00290 2.83818 R34 2.05824 0.00425 -0.00331 0.01091 0.00759 2.06583 R35 2.05664 0.00373 -0.00280 0.00946 0.00666 2.06330 R36 2.61663 0.00074 0.00045 0.00052 0.00098 2.61761 R37 2.58685 -0.00007 0.00119 -0.00144 -0.00025 2.58660 R38 2.54471 0.00006 -0.00030 0.00043 0.00013 2.54484 R39 1.89679 0.00789 -0.00845 0.01942 0.01097 1.90776 R40 2.63770 -0.00004 -0.00205 0.00250 0.00045 2.63815 R41 2.03733 0.00052 0.00033 0.00032 0.00066 2.03798 R42 2.51070 -0.00251 0.00237 -0.00569 -0.00332 2.50738 R43 2.04073 0.00013 -0.00007 0.00029 0.00022 2.04094 R44 3.88323 0.01183 -0.00783 0.04852 0.04069 3.92392 R45 2.80117 -0.01597 0.00264 -0.03208 -0.02944 2.77173 R46 1.85949 0.02716 -0.00175 0.03890 0.03715 1.89664 R47 2.68191 -0.02024 -0.03016 -0.00217 -0.03233 2.64958 R48 2.90395 0.00405 -0.00252 0.01083 0.00831 2.91227 R49 2.93693 0.00890 -0.00835 0.02757 0.01922 2.95615 R50 2.04798 0.00066 -0.00156 0.00337 0.00181 2.04980 R51 2.32514 -0.00276 -0.00542 0.00385 -0.00157 2.32357 R52 2.59137 0.00303 -0.00763 0.01235 0.00472 2.59609 R53 2.84385 -0.00273 -0.00055 -0.00393 -0.00449 2.83936 R54 2.05477 0.00349 -0.00261 0.00876 0.00615 2.06091 R55 2.05845 0.00462 -0.00349 0.01177 0.00828 2.06673 R56 2.61395 0.00127 0.00058 0.00104 0.00161 2.61556 R57 2.59029 -0.00323 0.00113 -0.00578 -0.00465 2.58564 R58 2.54738 0.00244 -0.00112 0.00444 0.00331 2.55069 R59 1.89701 0.00749 -0.00826 0.01876 0.01050 1.90750 R60 2.64163 -0.00143 -0.00171 -0.00030 -0.00200 2.63963 R61 2.04057 -0.00005 0.00049 -0.00076 -0.00027 2.04030 R62 2.50975 -0.00312 0.00314 -0.00707 -0.00392 2.50583 R63 2.03955 0.00019 -0.00004 0.00033 0.00029 2.03984 R64 4.03886 0.00550 -0.00476 0.02634 0.02158 4.06044 R65 2.32284 0.00715 -0.00007 0.00416 0.00409 2.32693 R66 3.03061 -0.04463 -0.03429 -0.05676 -0.09105 2.93956 R67 2.06488 0.00121 -0.00096 0.00330 0.00234 2.06722 R68 2.03312 0.01144 0.00506 0.01522 0.02028 2.05340 R69 2.07462 -0.00265 -0.00281 -0.00142 -0.00423 2.07039 R70 1.90833 -0.00036 0.00006 -0.00049 -0.00043 1.90789 R71 1.90804 0.00050 0.00011 0.00045 0.00056 1.90860 R72 2.32076 0.00349 0.00032 0.00134 0.00167 2.32243 R73 3.02970 -0.04455 -0.03412 -0.05674 -0.09086 2.93884 R74 2.06483 0.00124 -0.00095 0.00336 0.00241 2.06723 R75 2.03333 0.01139 0.00502 0.01522 0.02023 2.05356 R76 2.07448 -0.00267 -0.00278 -0.00148 -0.00426 2.07022 R77 1.91058 0.00009 -0.00037 0.00072 0.00035 1.91093 R78 1.90832 -0.00067 0.00006 -0.00095 -0.00089 1.90743 R79 2.31955 0.00680 0.00056 0.00319 0.00374 2.32329 R80 3.03101 -0.04528 -0.03437 -0.05828 -0.09265 2.93837 R81 2.06479 0.00121 -0.00095 0.00331 0.00236 2.06715 R82 2.03311 0.01140 0.00506 0.01514 0.02020 2.05332 R83 2.07387 -0.00252 -0.00267 -0.00137 -0.00404 2.06983 R84 1.90714 -0.00059 0.00028 -0.00101 -0.00073 1.90641 R85 1.90659 -0.00012 0.00039 -0.00065 -0.00027 1.90633 R86 2.32264 0.00629 -0.00003 0.00354 0.00350 2.32615 R87 3.02780 -0.04479 -0.03376 -0.05765 -0.09140 2.93640 R88 2.06586 0.00093 -0.00115 0.00308 0.00193 2.06779 R89 2.03156 0.01218 0.00535 0.01618 0.02153 2.05309 R90 2.07397 -0.00243 -0.00268 -0.00110 -0.00379 2.07018 R91 1.90899 -0.00061 -0.00007 -0.00067 -0.00074 1.90825 R92 1.90670 0.00008 0.00036 -0.00040 -0.00003 1.90667 A1 2.04044 -0.00164 0.01025 -0.00925 0.00100 2.04143 A2 2.10835 0.00674 0.00728 0.01301 0.02029 2.12865 A3 2.13435 -0.00510 -0.01751 -0.00380 -0.02131 2.11303 A4 1.90254 0.00160 0.00120 0.00168 0.00292 1.90546 A5 1.90026 -0.00416 0.00193 -0.01236 -0.01046 1.88980 A6 1.90639 -0.00159 0.00069 -0.01201 -0.01132 1.89507 A7 1.93316 0.00344 -0.00376 0.01648 0.01271 1.94587 A8 1.90902 -0.00066 0.00012 0.00118 0.00125 1.91027 A9 1.91224 0.00130 -0.00014 0.00459 0.00434 1.91657 A10 2.11046 0.00187 0.00114 0.00204 0.00318 2.11364 A11 2.05696 -0.00916 0.00500 -0.02600 -0.02100 2.03596 A12 2.11576 0.00730 -0.00614 0.02396 0.01782 2.13358 A13 1.96109 0.00830 -0.00950 0.03330 0.02377 1.98487 A14 1.89333 -0.00430 0.00346 -0.01714 -0.01369 1.87964 A15 1.90045 -0.00049 0.00204 -0.00273 -0.00077 1.89967 A16 1.89792 -0.00106 0.00244 -0.00451 -0.00200 1.89592 A17 1.89815 -0.00229 0.00215 -0.00521 -0.00314 1.89501 A18 1.91259 -0.00027 -0.00051 -0.00429 -0.00484 1.90775 A19 1.65130 0.01752 -0.01218 0.05380 0.04162 1.69292 A20 2.03583 -0.00594 0.01099 -0.01965 -0.00865 2.02717 A21 2.11617 0.01495 0.00580 0.03301 0.03881 2.15498 A22 2.13115 -0.00901 -0.01678 -0.01337 -0.03015 2.10100 A23 1.86919 -0.00284 0.00759 -0.01806 -0.01054 1.85866 A24 1.89990 0.00042 0.00061 0.00221 0.00282 1.90272 A25 1.91006 -0.00159 -0.00056 -0.01102 -0.01159 1.89847 A26 1.99220 0.00413 -0.01222 0.02988 0.01764 2.00983 A27 1.90312 -0.00082 0.00086 -0.00323 -0.00251 1.90061 A28 1.88841 0.00048 0.00392 -0.00122 0.00269 1.89111 A29 2.08211 0.00088 0.00584 -0.00661 -0.00090 2.08121 A30 2.08976 -0.01051 -0.00086 -0.02092 -0.02192 2.06784 A31 2.11103 0.00952 -0.00489 0.02672 0.02167 2.13271 A32 1.97762 -0.00147 -0.01014 0.01156 0.00139 1.97902 A33 1.88771 -0.00171 0.00308 -0.01060 -0.00753 1.88018 A34 1.90382 0.00225 0.00167 0.00450 0.00618 1.91000 A35 1.87677 0.00170 0.00517 -0.00377 0.00138 1.87815 A36 1.91072 0.00082 0.00062 0.00437 0.00498 1.91570 A37 1.90597 -0.00171 -0.00015 -0.00704 -0.00716 1.89882 A38 1.79447 0.01015 -0.00710 0.03040 0.02330 1.81777 A39 2.04387 -0.00025 0.00946 -0.00463 0.00483 2.04870 A40 2.10433 0.00515 0.00804 0.00859 0.01663 2.12096 A41 2.13496 -0.00490 -0.01750 -0.00394 -0.02144 2.11352 A42 1.92490 0.00319 -0.00179 0.01082 0.00905 1.93395 A43 1.90737 -0.00461 0.00111 -0.01024 -0.00919 1.89818 A44 1.90808 -0.00069 0.00119 -0.00856 -0.00735 1.90073 A45 1.89779 0.00370 -0.00077 0.01340 0.01263 1.91042 A46 1.90766 -0.00374 0.00135 -0.01354 -0.01221 1.89545 A47 1.91801 0.00219 -0.00112 0.00832 0.00720 1.92521 A48 2.10755 0.00011 0.00194 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-3.12348 D92 -1.03503 -0.00258 0.00125 -0.01125 -0.00998 -1.04501 D93 -1.03690 -0.00066 0.00021 -0.00229 -0.00207 -1.03897 D94 1.06893 0.00141 -0.00077 0.00702 0.00620 1.07513 D95 -3.12241 -0.00158 0.00074 -0.00786 -0.00717 -3.12958 D96 0.91762 -0.00841 0.00360 -0.05019 -0.04652 0.87111 D97 -2.22406 -0.00884 0.00362 -0.05210 -0.04841 -2.27247 D98 -2.23332 -0.01142 0.00539 -0.07060 -0.06528 -2.29860 D99 0.90818 -0.01184 0.00541 -0.07251 -0.06718 0.84101 D100 1.25010 -0.00101 -0.00018 -0.00225 -0.00240 1.24771 D101 -1.87433 -0.00014 -0.00055 0.00117 0.00067 -1.87365 D102 -0.85351 -0.00139 0.00059 -0.00577 -0.00522 -0.85873 D103 2.30525 -0.00052 0.00022 -0.00236 -0.00215 2.30310 D104 -2.94625 0.00167 -0.00119 0.00892 0.00770 -2.93855 D105 0.21250 0.00254 -0.00156 0.01234 0.01077 0.22327 D106 -3.12569 0.00112 -0.00017 0.00588 0.00574 -3.11995 D107 0.01440 0.00085 -0.00033 0.00414 0.00382 0.01822 D108 0.00265 0.00046 0.00010 0.00328 0.00339 0.00605 D109 -3.14044 0.00018 -0.00006 0.00154 0.00147 -3.13897 D110 3.12454 -0.00094 0.00012 -0.00593 -0.00583 3.11870 D111 -0.02087 0.00109 -0.00062 0.00384 0.00331 -0.01756 D112 -0.00213 -0.00021 -0.00017 -0.00308 -0.00326 -0.00539 D113 3.13565 0.00181 -0.00091 0.00670 0.00589 3.14153 D114 -0.00231 -0.00056 0.00001 -0.00238 -0.00237 -0.00468 D115 -3.14090 0.00018 -0.00037 -0.00090 -0.00124 3.14105 D116 3.14077 -0.00029 0.00017 -0.00066 -0.00048 3.14029 D117 0.00218 0.00045 -0.00020 0.00082 0.00065 0.00283 D118 0.00080 -0.00010 0.00017 0.00172 0.00193 0.00272 D119 -2.99439 0.00529 -0.00202 0.01644 0.01441 -2.97999 D120 -3.13704 -0.00213 0.00092 -0.00800 -0.00695 3.13919 D121 0.15096 0.00326 -0.00127 0.00672 0.00553 0.15649 D122 0.00095 0.00040 -0.00011 0.00042 0.00029 0.00124 D123 2.88622 0.00204 -0.00134 0.00441 0.00320 2.88942 D124 3.13952 -0.00034 0.00027 -0.00109 -0.00087 3.13865 D125 -0.25839 0.00130 -0.00097 0.00290 0.00204 -0.25635 D126 -0.13743 0.00251 -0.00144 0.00870 0.00720 -0.13023 D127 -2.31491 -0.00159 0.00032 -0.01204 -0.01172 -2.32663 D128 1.90492 -0.00486 0.00090 -0.01999 -0.01923 1.88569 D129 -3.01979 0.00249 -0.00111 0.00938 0.00834 -3.01145 D130 1.08592 -0.00161 0.00065 -0.01136 -0.01059 1.07533 D131 -0.97744 -0.00488 0.00123 -0.01932 -0.01810 -0.99553 D132 1.51958 0.00442 -0.00095 0.02601 0.02510 1.54467 D133 -0.58308 -0.00038 0.00113 -0.00150 -0.00033 -0.58341 D134 -2.68231 0.00023 0.00199 0.00097 0.00287 -2.67943 D135 -1.61058 0.00396 -0.00308 0.02451 0.02147 -1.58911 D136 2.56995 -0.00084 -0.00100 -0.00301 -0.00396 2.56599 D137 0.47072 -0.00023 -0.00014 -0.00054 -0.00076 0.46996 D138 0.00726 0.00191 -0.00162 0.00684 0.00499 0.01225 D139 3.12653 0.00098 0.00315 0.00413 0.00752 3.13405 D140 -3.12231 0.00138 -0.00396 0.00521 0.00102 -3.12128 D141 -0.00304 0.00045 0.00082 0.00250 0.00355 0.00052 D142 2.53861 -0.00071 0.00226 -0.01343 -0.01134 2.52728 D143 -0.60064 -0.00044 0.00182 -0.01089 -0.00926 -0.60989 D144 -1.63704 -0.00057 -0.00064 0.00429 0.00383 -1.63321 D145 1.50690 -0.00030 -0.00108 0.00682 0.00591 1.51280 D146 0.45829 0.00139 -0.00077 0.00779 0.00704 0.46533 D147 -2.68096 0.00166 -0.00121 0.01033 0.00912 -2.67184 D148 -1.77321 0.00774 -0.00232 0.03862 0.03632 -1.73689 D149 0.32290 0.00622 -0.00267 0.03168 0.02901 0.35191 D150 2.41135 0.00402 -0.00134 0.01988 0.01848 2.42983 D151 2.39603 -0.00154 0.00153 -0.00304 -0.00143 2.39460 D152 -1.79105 -0.00307 0.00118 -0.00997 -0.00874 -1.79979 D153 0.29740 -0.00526 0.00250 -0.02177 -0.01928 0.27813 D154 0.31293 0.00284 -0.00073 0.01671 0.01598 0.32891 D155 2.40904 0.00132 -0.00108 0.00977 0.00867 2.41771 D156 -1.78570 -0.00088 0.00024 -0.00203 -0.00186 -1.78756 D157 -0.72302 0.00908 -0.00390 0.05455 0.05065 -0.67238 D158 2.42016 0.00977 -0.00420 0.05854 0.05434 2.47450 D159 2.42094 0.00936 -0.00435 0.05717 0.05283 2.47377 D160 -0.71906 0.01006 -0.00465 0.06116 0.05652 -0.66254 D161 -0.92803 -0.00302 -0.00002 -0.01615 -0.01621 -0.94424 D162 2.21366 -0.00316 -0.00028 -0.01613 -0.01647 2.19719 D163 -3.03188 -0.00341 0.00180 -0.01812 -0.01626 -3.04814 D164 0.10981 -0.00355 0.00154 -0.01810 -0.01652 0.09329 D165 1.17279 0.00149 -0.00150 0.00575 0.00426 1.17705 D166 -1.96870 0.00136 -0.00176 0.00577 0.00400 -1.96470 D167 3.14029 -0.00065 0.00026 -0.00472 -0.00448 3.13581 D168 -0.00042 -0.00065 0.00011 -0.00370 -0.00361 -0.00402 D169 -0.00138 -0.00055 0.00046 -0.00474 -0.00428 -0.00566 D170 3.14110 -0.00055 0.00030 -0.00371 -0.00340 3.13770 D171 3.14149 0.00096 0.00008 0.00606 0.00614 -3.13555 D172 0.00127 -0.00042 0.00026 -0.00132 -0.00114 0.00013 D173 -0.00002 0.00084 -0.00014 0.00608 0.00592 0.00590 D174 -3.14023 -0.00054 0.00004 -0.00130 -0.00137 3.14158 D175 0.00240 0.00005 -0.00064 0.00172 0.00110 0.00350 D176 -3.13871 0.00048 -0.00022 0.00415 0.00389 -3.13482 D177 -3.14008 0.00006 -0.00049 0.00071 0.00025 -3.13983 D178 0.00200 0.00048 -0.00007 0.00314 0.00304 0.00503 D179 0.00141 -0.00080 -0.00022 -0.00510 -0.00532 -0.00392 D180 3.08451 -0.00290 0.00085 -0.01224 -0.01151 3.07300 D181 -3.14155 0.00056 -0.00041 0.00223 0.00178 -3.13977 D182 -0.05845 -0.00153 0.00067 -0.00491 -0.00440 -0.06285 D183 -0.00232 0.00045 0.00052 0.00203 0.00251 0.00020 D184 -3.01493 0.00077 0.00033 0.00639 0.00662 -3.00832 D185 3.13879 0.00002 0.00011 -0.00044 -0.00033 3.13846 D186 0.12618 0.00034 -0.00009 0.00392 0.00377 0.12995 D187 0.84041 -0.00208 -0.00033 -0.00577 -0.00596 0.83445 D188 2.94425 0.00344 -0.00207 0.01868 0.01671 2.96095 D189 -1.25950 0.00049 -0.00010 0.00721 0.00689 -1.25262 D190 -2.42835 -0.00269 0.00009 -0.01102 -0.01080 -2.43915 D191 -0.32452 0.00283 -0.00164 0.01342 0.01186 -0.31265 D192 1.75492 -0.00012 0.00032 0.00195 0.00204 1.75696 D193 -1.56222 0.00070 -0.00146 0.00423 0.00275 -1.55947 D194 0.57102 -0.00164 -0.00888 -0.00662 -0.01527 0.55575 D195 2.65665 0.00015 -0.00722 0.00149 -0.00567 2.65098 D196 1.55227 0.00112 0.00343 0.00424 0.00747 1.55973 D197 -2.59768 -0.00123 -0.00400 -0.00660 -0.01056 -2.60824 D198 -0.51205 0.00056 -0.00234 0.00150 -0.00095 -0.51300 D199 -1.56288 0.00029 -0.00134 0.00179 0.00055 -1.56233 D200 0.57044 -0.00204 -0.00878 -0.00904 -0.01748 0.55296 D201 2.65594 -0.00024 -0.00709 -0.00080 -0.00771 2.64823 D202 1.55303 0.00151 0.00329 0.00667 0.00964 1.56267 D203 -2.59684 -0.00082 -0.00415 -0.00416 -0.00838 -2.60523 D204 -0.51134 0.00099 -0.00247 0.00409 0.00139 -0.50995 D205 -1.56315 0.00070 -0.00128 0.00403 0.00273 -1.56042 D206 0.57104 -0.00166 -0.00890 -0.00682 -0.01548 0.55556 D207 2.65621 0.00014 -0.00714 0.00135 -0.00571 2.65050 D208 1.55220 0.00115 0.00345 0.00448 0.00772 1.55992 D209 -2.59679 -0.00121 -0.00417 -0.00637 -0.01050 -2.60728 D210 -0.51162 0.00059 -0.00241 0.00180 -0.00073 -0.51235 D211 -1.56158 0.00061 -0.00157 0.00411 0.00257 -1.55901 D212 0.57424 -0.00159 -0.00949 -0.00497 -0.01419 0.56004 D213 2.65767 -0.00003 -0.00741 0.00145 -0.00583 2.65184 D214 1.55105 0.00149 0.00365 0.00603 0.00943 1.56048 D215 -2.59632 -0.00070 -0.00427 -0.00305 -0.00734 -2.60365 D216 -0.51289 0.00086 -0.00219 0.00337 0.00103 -0.51186 Item Value Threshold Converged? Maximum Force 0.083264 0.000450 NO RMS Force 0.011584 0.000300 NO Maximum Displacement 0.731287 0.001800 NO RMS Displacement 0.150616 0.001200 NO Predicted change in Energy=-9.275365D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:14:12 2025, MaxMem= 4026531840 cpu: 2.7 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.603931 3.263159 -0.677669 2 6 0 2.369213 3.070756 -1.438668 3 6 0 2.285743 4.138006 -2.545385 4 8 0 2.623999 5.304466 -2.332242 5 6 0 1.175819 3.174125 -0.460883 6 16 0 -0.469337 3.054358 -1.283392 7 1 0 3.540268 3.807611 0.162704 8 1 0 2.391144 2.079415 -1.891328 9 1 0 1.265667 2.358476 0.260051 10 1 0 1.232852 4.129011 0.065437 11 7 0 -2.452636 9.501734 0.668298 12 6 0 -1.918071 8.398412 1.477214 13 6 0 -0.576176 8.894170 2.063628 14 8 0 -0.579452 9.534500 3.111283 15 6 0 -1.822443 7.127250 0.596874 16 16 0 -0.828603 5.778210 1.365061 17 1 0 -2.035277 9.630067 -0.236160 18 1 0 -2.605820 8.198221 2.293161 19 1 0 -2.830402 6.750075 0.450032 20 1 0 -1.399555 7.389665 -0.375929 21 7 0 -2.590689 -3.510465 2.176965 22 6 0 -2.903594 -2.076891 2.123696 23 6 0 -3.424866 -1.683730 0.734207 24 8 0 -4.367774 -0.904652 0.615493 25 6 0 -1.615636 -1.273473 2.438475 26 6 0 -1.858663 0.208608 2.429758 27 7 0 -2.576380 0.866940 3.414745 28 6 0 -1.500335 1.187653 1.542854 29 6 0 -2.634019 2.174930 3.099524 30 7 0 -1.991517 2.424144 1.965678 31 1 0 -1.630466 -3.778512 2.055101 32 1 0 -3.674980 -1.856906 2.858797 33 1 0 -1.245077 -1.576106 3.421414 34 1 0 -0.862552 -1.501569 1.681524 35 1 0 -2.992648 0.446333 4.232663 36 1 0 -0.927890 1.056375 0.638344 37 1 0 -3.137181 2.917795 3.700708 38 7 0 -7.297465 0.447900 -0.898276 39 6 0 -7.426258 1.726364 -1.605570 40 6 0 -8.538133 1.688538 -2.672016 41 8 0 -9.212713 2.694778 -2.882465 42 6 0 -6.059632 2.084510 -2.277279 43 6 0 -5.265643 3.075315 -1.473870 44 7 0 -5.762081 4.299338 -1.060298 45 6 0 -3.986335 3.040005 -0.989867 46 6 0 -4.802111 4.937634 -0.358223 47 7 0 -3.695639 4.210495 -0.285177 48 1 0 -6.682972 -0.239227 -1.295247 49 1 0 -7.700705 2.480961 -0.876291 50 1 0 -5.459386 1.179446 -2.377019 51 1 0 -6.241165 2.498876 -3.272993 52 1 0 -6.685964 4.660727 -1.246693 53 1 0 -3.283900 2.229980 -1.116959 54 1 0 -4.935231 5.913490 0.083554 55 30 0 -1.719680 3.844114 0.475234 56 6 0 4.826392 2.730012 -1.101939 57 8 0 4.867843 2.088726 -2.152307 58 6 0 5.993168 3.080818 -0.134831 59 1 0 6.442066 4.028749 -0.445624 60 1 0 5.655551 3.161382 0.894854 61 1 0 6.765363 2.304700 -0.176122 62 7 0 1.822335 3.727639 -3.753131 63 1 0 1.704490 2.748287 -3.968301 64 1 0 1.584993 4.417008 -4.452068 65 6 0 -3.481062 10.355830 1.104602 66 8 0 -3.978152 10.202109 2.218001 67 6 0 -3.824959 11.436275 0.040218 68 1 0 -3.194763 12.314774 0.206896 69 1 0 -3.674782 11.070732 -0.972077 70 1 0 -4.872839 11.741088 0.136070 71 7 0 0.589619 8.654948 1.345537 72 1 0 0.869838 7.708627 1.125262 73 1 0 1.160736 9.428779 1.039214 74 6 0 -3.591545 -4.473072 2.384446 75 8 0 -4.756078 -4.098841 2.508202 76 6 0 -3.029381 -5.922753 2.397137 77 1 0 -3.038209 -6.318391 1.377338 78 1 0 -2.017645 -5.961829 2.791463 79 1 0 -3.659438 -6.565558 3.021261 80 7 0 -2.757967 -2.223684 -0.348661 81 1 0 -2.571687 -3.213626 -0.403856 82 1 0 -2.450614 -1.625927 -1.100902 83 6 0 -8.005437 0.177898 0.281449 84 8 0 -8.768292 1.031850 0.733159 85 6 0 -7.707727 -1.244442 0.831768 86 1 0 -8.416055 -1.952556 0.391111 87 1 0 -6.691221 -1.557188 0.609787 88 1 0 -7.834475 -1.262143 1.919759 89 7 0 -8.738204 0.511948 -3.352392 90 1 0 -7.965744 -0.072948 -3.636830 91 1 0 -9.676691 0.220488 -3.581094 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0472878 0.0315558 0.0233727 Leave Link 202 at Sat Jan 4 23:14:12 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7404.0480560088 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6979 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.15D-10 GePol: Maximum weight of points = 0.20941 GePol: Number of points with low weight = 399 GePol: Fraction of low-weight points (<1% of avg) = 5.72% GePol: Cavity surface area = 899.616 Ang**2 GePol: Cavity volume = 987.465 Ang**3 Leave Link 301 at Sat Jan 4 23:14:12 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26422 LenP2D= 80036. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.08D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 790 786 790 790 790 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:14:13 2025, MaxMem= 4026531840 cpu: 21.5 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:14:13 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.024730 -0.003294 -0.019775 Rot= 0.999999 -0.000795 -0.001476 0.000013 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.28787137635 Leave Link 401 at Sat Jan 4 23:14:16 2025, MaxMem= 4026531840 cpu: 64.4 elap: 2.7 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 146119323. Iteration 1 A*A^-1 deviation from unit magnitude is 1.60D-14 for 1731. Iteration 1 A*A^-1 deviation from orthogonality is 7.58D-15 for 6478 561. Iteration 1 A^-1*A deviation from unit magnitude is 1.58D-14 for 1731. Iteration 1 A^-1*A deviation from orthogonality is 5.86D-14 for 4338 4331. E= -3298.42500994535 DIIS: error= 7.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.42500994535 IErMin= 1 ErrMin= 7.00D-03 ErrMax= 7.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-02 BMatP= 9.18D-02 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.842 Goal= None Shift= 0.000 GapD= 0.842 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.03D-04 MaxDP=5.14D-02 OVMax= 5.86D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.03D-04 CP: 9.98D-01 E= -3298.55611424071 Delta-E= -0.131104295362 Rises=F Damp=F DIIS: error= 2.31D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.55611424071 IErMin= 2 ErrMin= 2.31D-03 ErrMax= 2.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-03 BMatP= 9.18D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02 Coeff-Com: -0.380D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.371D-02 0.100D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=1.65D-02 DE=-1.31D-01 OVMax= 1.90D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.48D-04 CP: 9.98D-01 1.03D+00 E= -3298.55191319012 Delta-E= 0.004201050591 Rises=F Damp=F DIIS: error= 4.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.55611424071 IErMin= 2 ErrMin= 2.31D-03 ErrMax= 4.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-03 BMatP= 3.43D-03 IDIUse=3 WtCom= 1.36D-01 WtEn= 8.64D-01 Coeff-Com: -0.394D-01 0.664D+00 0.376D+00 Coeff-En: 0.000D+00 0.691D+00 0.309D+00 Coeff: -0.534D-02 0.688D+00 0.318D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=8.99D-05 MaxDP=1.10D-02 DE= 4.20D-03 OVMax= 1.10D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.83D-05 CP: 9.98D-01 1.05D+00 4.34D-01 E= -3298.55918075808 Delta-E= -0.007267567962 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.55918075808 IErMin= 4 ErrMin= 2.40D-04 ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-05 BMatP= 3.43D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: -0.145D-01 0.185D+00 0.643D-01 0.765D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.144D-01 0.185D+00 0.642D-01 0.765D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=1.29D-03 DE=-7.27D-03 OVMax= 1.30D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 9.98D-01 1.06D+00 4.12D-01 8.36D-01 E= -3298.55922207994 Delta-E= -0.000041321855 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.55922207994 IErMin= 5 ErrMin= 1.72D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-05 BMatP= 7.64D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.487D-02 0.510D-01 0.456D-02 0.458D+00 0.491D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.259D+00 0.741D+00 Coeff: -0.486D-02 0.509D-01 0.456D-02 0.458D+00 0.492D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=6.01D-06 MaxDP=7.90D-04 DE=-4.13D-05 OVMax= 8.49D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.45D-06 CP: 9.98D-01 1.06D+00 4.08D-01 9.30D-01 6.57D-01 E= -3298.55924919190 Delta-E= -0.000027111966 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.55924919190 IErMin= 6 ErrMin= 2.56D-05 ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-07 BMatP= 3.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.888D-03 0.526D-02-0.372D-02 0.129D+00 0.204D+00 0.666D+00 Coeff: -0.888D-03 0.526D-02-0.372D-02 0.129D+00 0.204D+00 0.666D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=1.24D-04 DE=-2.71D-05 OVMax= 2.13D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 9.98D-01 1.06D+00 4.10D-01 9.43D-01 6.83D-01 CP: 7.33D-01 E= -3298.55924978959 Delta-E= -0.000000597689 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.55924978959 IErMin= 7 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-07 BMatP= 9.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.916D-04-0.392D-02-0.323D-02 0.194D-01 0.598D-01 0.414D+00 Coeff-Com: 0.514D+00 Coeff: 0.916D-04-0.392D-02-0.323D-02 0.194D-01 0.598D-01 0.414D+00 Coeff: 0.514D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=6.75D-07 MaxDP=7.66D-05 DE=-5.98D-07 OVMax= 9.43D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.81D-07 CP: 9.98D-01 1.06D+00 4.10D-01 9.45D-01 6.91D-01 CP: 8.07D-01 6.29D-01 E= -3298.55925002335 Delta-E= -0.000000233760 Rises=F Damp=F DIIS: error= 7.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.55925002335 IErMin= 8 ErrMin= 7.09D-06 ErrMax= 7.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 3.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.273D-02-0.171D-02 0.232D-02 0.207D-01 0.204D+00 Coeff-Com: 0.308D+00 0.470D+00 Coeff: 0.119D-03-0.273D-02-0.171D-02 0.232D-02 0.207D-01 0.204D+00 Coeff: 0.308D+00 0.470D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=2.49D-05 DE=-2.34D-07 OVMax= 3.56D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 9.98D-01 1.06D+00 4.10D-01 9.45D-01 6.94D-01 CP: 8.18D-01 6.36D-01 6.01D-01 E= -3298.55925004542 Delta-E= -0.000000022064 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.55925004542 IErMin= 9 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D-04-0.676D-03-0.349D-03-0.142D-02 0.108D-02 0.368D-01 Coeff-Com: 0.650D-01 0.211D+00 0.688D+00 Coeff: 0.402D-04-0.676D-03-0.349D-03-0.142D-02 0.108D-02 0.368D-01 Coeff: 0.650D-01 0.211D+00 0.688D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=5.89D-08 MaxDP=5.19D-06 DE=-2.21D-08 OVMax= 6.45D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.24D-08 CP: 9.98D-01 1.06D+00 4.10D-01 9.45D-01 6.94D-01 CP: 8.23D-01 6.38D-01 6.82D-01 8.75D-01 E= -3298.55925004648 Delta-E= -0.000000001060 Rises=F Damp=F DIIS: error= 5.61D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.55925004648 IErMin=10 ErrMin= 5.61D-07 ErrMax= 5.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-05-0.569D-04-0.408D-06-0.991D-03-0.178D-02-0.287D-02 Coeff-Com: 0.841D-03 0.673D-01 0.396D+00 0.542D+00 Coeff: 0.867D-05-0.569D-04-0.408D-06-0.991D-03-0.178D-02-0.287D-02 Coeff: 0.841D-03 0.673D-01 0.396D+00 0.542D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=1.91D-06 DE=-1.06D-09 OVMax= 2.96D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 9.98D-01 1.06D+00 4.10D-01 9.45D-01 6.94D-01 CP: 8.23D-01 6.45D-01 6.85D-01 9.39D-01 7.71D-01 E= -3298.55925004675 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.55925004675 IErMin=11 ErrMin= 2.03D-07 ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-11 BMatP= 3.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-06 0.497D-04 0.438D-04-0.409D-03-0.115D-02-0.630D-02 Coeff-Com: -0.792D-02 0.952D-02 0.125D+00 0.304D+00 0.577D+00 Coeff: 0.264D-06 0.497D-04 0.438D-04-0.409D-03-0.115D-02-0.630D-02 Coeff: -0.792D-02 0.952D-02 0.125D+00 0.304D+00 0.577D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=7.74D-09 MaxDP=9.29D-07 DE=-2.78D-10 OVMax= 8.04D-07 Error on total polarization charges = 0.01225 SCF Done: E(RB3LYP) = -3298.55925005 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0284 KE= 3.207345011773D+03 PE=-2.257705258875D+04 EE= 8.667100270920D+03 Leave Link 502 at Sat Jan 4 23:15:34 2025, MaxMem= 4026531840 cpu: 1765.4 elap: 78.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:15:34 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= 42778 NPrTT= 267116 LenC2= 26422 LenP2D= 80036. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 250 Leave Link 701 at Sat Jan 4 23:15:37 2025, MaxMem= 4026531840 cpu: 70.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:15:37 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:15:49 2025, MaxMem= 4026531840 cpu: 272.5 elap: 11.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.95033706D-01-8.70501634D+00-1.72578188D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.014677694 -0.018584786 -0.012253221 2 6 0.004189171 0.004583061 0.001459558 3 6 0.003154079 0.007815308 -0.004253150 4 8 -0.005512039 -0.001780528 0.001850237 5 6 0.002575208 -0.001598181 -0.005582058 6 16 -0.001631048 -0.003988416 -0.003778202 7 1 0.002919738 0.003960192 0.005286467 8 1 0.000980570 -0.002552160 0.000123037 9 1 0.002068042 0.000613054 0.002333878 10 1 0.000184886 0.001533350 0.001613599 11 7 -0.019782433 0.006963064 0.017472205 12 6 0.006896165 -0.009628653 -0.009775897 13 6 0.001787667 -0.004110635 0.016463272 14 8 -0.002193630 0.007304004 -0.010356816 15 6 0.000637845 0.004772270 0.003593966 16 16 0.003307862 0.004775133 0.009448885 17 1 0.001150986 0.003442745 -0.006256394 18 1 -0.001615516 0.004762242 0.003428750 19 1 -0.003134144 0.002162531 -0.003676857 20 1 0.000860872 -0.000670953 -0.001648102 21 7 -0.020778091 -0.005960153 0.005870543 22 6 0.004895415 -0.016467939 -0.004426276 23 6 -0.014939743 -0.001290666 -0.003281953 24 8 0.011643874 0.007639072 0.000755115 25 6 -0.007021567 0.008774747 -0.000984963 26 6 0.001973268 -0.001674831 0.002196803 27 7 0.001648274 0.000718370 -0.003228688 28 6 -0.001226066 -0.005590241 0.006394661 29 6 -0.002878265 0.011626338 0.000064835 30 7 0.005748405 -0.020464537 -0.008408044 31 1 0.005208197 -0.005023895 0.000385948 32 1 -0.002883895 -0.000492685 0.000276087 33 1 0.001637321 -0.003076315 0.000392245 34 1 0.002313518 -0.000924671 0.000587496 35 1 -0.001069485 -0.000144818 0.002641614 36 1 -0.000455602 0.004183345 -0.001825889 37 1 -0.000454216 -0.000897989 0.000711122 38 7 -0.013143317 0.010988569 0.021113402 39 6 0.010500873 -0.021498961 -0.009399264 40 6 -0.007048542 0.007831642 -0.005790070 41 8 -0.003464209 -0.004560015 0.008207217 42 6 -0.001201612 0.010263951 0.008949322 43 6 -0.000607157 -0.001944723 -0.000368595 44 7 0.002518169 -0.001625303 -0.000263184 45 6 -0.006955159 -0.000305318 -0.001944710 46 6 0.005778203 0.005696697 0.006026346 47 7 -0.002054257 -0.019589889 -0.009740400 48 1 0.004020521 -0.006624948 0.001909305 49 1 -0.004814908 0.001600658 0.000670099 50 1 0.001346536 -0.000499329 -0.004474092 51 1 0.000655063 -0.000935328 -0.002447489 52 1 -0.001772643 0.002241436 -0.000662651 53 1 0.002400862 0.001531144 0.001623075 54 1 -0.001558711 0.000041096 -0.000314345 55 30 -0.002685876 0.017818432 0.005528559 56 6 -0.027686314 0.015733269 0.015850986 57 8 0.013978770 0.001641266 0.007309708 58 6 -0.004023003 -0.012034947 -0.018017107 59 1 0.000171511 0.000998595 0.000213987 60 1 -0.003377915 0.002112152 0.002828872 61 1 -0.001331896 0.000941208 -0.002520108 62 7 0.002570266 -0.003959926 0.005552251 63 1 -0.004341667 0.000906380 -0.000499853 64 1 0.002867724 -0.000216139 -0.002260245 65 6 0.024854247 -0.017443943 -0.015404875 66 8 -0.005743283 0.011006002 -0.009429738 67 6 -0.006755059 -0.007218145 0.019008845 68 1 0.000782735 0.000639547 -0.000369090 69 1 0.003199120 -0.002098846 -0.002934615 70 1 0.001680023 -0.000489849 0.002539045 71 7 -0.003973926 0.004348962 -0.006429819 72 1 -0.006221809 0.000336722 -0.009982827 73 1 0.006828737 -0.001168566 0.010209525 74 6 0.027487992 0.017615662 -0.004128423 75 8 0.002410162 -0.015555833 0.000502189 76 6 -0.018601612 0.011264407 0.003418753 77 1 0.000517962 -0.000250845 -0.000856521 78 1 0.004428884 0.002097754 -0.000439094 79 1 -0.001330979 0.002037260 -0.001808580 80 7 0.003040404 0.001685263 0.004857772 81 1 0.010573622 0.001944840 0.004213374 82 1 -0.010552940 -0.002226383 -0.006647842 83 6 0.019107272 -0.000199721 -0.027696379 84 8 0.001368362 -0.012942449 0.007836239 85 6 -0.010547299 0.017324872 0.004651462 86 1 -0.000517425 -0.000594374 -0.000521910 87 1 0.002938069 0.000379267 -0.003056840 88 1 -0.002318405 0.001556828 -0.001573593 89 7 0.003623740 0.002685291 0.005964175 90 1 -0.002421053 -0.006733819 0.008130249 91 1 0.000517826 0.004742655 -0.010746313 ------------------------------------------------------------------- Cartesian Forces: Max 0.027696379 RMS 0.007814947 Leave Link 716 at Sat Jan 4 23:15:49 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 0.024745025 RMS 0.004729479 Search for a local minimum. Step number 5 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47295D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.07D-02 DEPred=-9.28D-02 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 5.99D-01 DXNew= 8.4853D-01 1.7959D+00 Trust test= 9.78D-01 RLast= 5.99D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00301 0.00319 0.00358 Eigenvalues --- 0.00362 0.00365 0.00373 0.00405 0.00412 Eigenvalues --- 0.00451 0.00486 0.00488 0.00503 0.00505 Eigenvalues --- 0.00660 0.00660 0.00660 0.00661 0.00722 Eigenvalues --- 0.00726 0.01170 0.01174 0.01194 0.01213 Eigenvalues --- 0.01315 0.01320 0.01320 0.01333 0.01349 Eigenvalues --- 0.01352 0.01356 0.01362 0.01416 0.01488 Eigenvalues --- 0.01525 0.01655 0.02056 0.02072 0.02104 Eigenvalues --- 0.02108 0.02119 0.02190 0.02202 0.02310 Eigenvalues --- 0.02323 0.02333 0.02353 0.02353 0.02353 Eigenvalues --- 0.02353 0.02353 0.02353 0.02354 0.02476 Eigenvalues --- 0.02482 0.02551 0.02552 0.02552 0.02552 Eigenvalues --- 0.02798 0.02802 0.04214 0.04307 0.04310 Eigenvalues --- 0.04524 0.04569 0.04609 0.04700 0.04810 Eigenvalues --- 0.04955 0.05080 0.05158 0.05161 0.05452 Eigenvalues --- 0.05546 0.05837 0.05888 0.06146 0.06213 Eigenvalues --- 0.06292 0.06635 0.07139 0.07145 0.07147 Eigenvalues --- 0.07168 0.07435 0.07443 0.07447 0.07453 Eigenvalues --- 0.08570 0.08789 0.09234 0.09316 0.09361 Eigenvalues --- 0.10571 0.11344 0.11357 0.12208 0.12246 Eigenvalues --- 0.12740 0.12793 0.13057 0.13880 0.13895 Eigenvalues --- 0.15117 0.15816 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16083 0.16121 Eigenvalues --- 0.16768 0.16950 0.17006 0.17352 0.18007 Eigenvalues --- 0.18035 0.18167 0.18189 0.18479 0.19518 Eigenvalues --- 0.20904 0.21879 0.22000 0.22004 0.22020 Eigenvalues --- 0.22037 0.22075 0.22131 0.22591 0.22637 Eigenvalues --- 0.22761 0.23176 0.23514 0.23672 0.24354 Eigenvalues --- 0.24960 0.24972 0.24993 0.24994 0.24995 Eigenvalues --- 0.24995 0.24997 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25225 0.25303 0.25581 Eigenvalues --- 0.28942 0.29088 0.29321 0.29369 0.29431 Eigenvalues --- 0.29447 0.29654 0.29702 0.29794 0.31551 Eigenvalues --- 0.31552 0.31552 0.32027 0.32065 0.33303 Eigenvalues --- 0.33328 0.33445 0.33475 0.34658 0.34794 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34824 Eigenvalues --- 0.35536 0.35851 0.35935 0.35978 0.35991 Eigenvalues --- 0.36005 0.36023 0.36030 0.36053 0.36061 Eigenvalues --- 0.36095 0.36108 0.36112 0.36140 0.36189 Eigenvalues --- 0.36432 0.37152 0.42311 0.42554 0.45149 Eigenvalues --- 0.45201 0.45972 0.45972 0.45972 0.45973 Eigenvalues --- 0.45973 0.45973 0.45973 0.45975 0.48108 Eigenvalues --- 0.48290 0.51001 0.51242 0.51329 0.51365 Eigenvalues --- 0.51472 0.51554 0.54004 0.54046 0.55013 Eigenvalues --- 0.55021 0.55021 0.55201 0.56059 0.56331 Eigenvalues --- 0.58039 0.58338 0.58340 0.58536 0.91502 Eigenvalues --- 0.91504 0.91504 0.92470 0.97443 0.97498 Eigenvalues --- 0.97846 0.98002 RFO step: Lambda=-4.66706549D-02 EMin= 2.30004849D-03 Quartic linear search produced a step of 0.47611. Iteration 1 RMS(Cart)= 0.14655053 RMS(Int)= 0.00501862 Iteration 2 RMS(Cart)= 0.00892670 RMS(Int)= 0.00020610 Iteration 3 RMS(Cart)= 0.00004792 RMS(Int)= 0.00020361 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020361 ITry= 1 IFail=0 DXMaxC= 7.87D-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 2.76486 -0.00530 -0.01498 -0.00454 -0.01952 2.74534 R2 1.89605 0.00639 0.01841 -0.00112 0.01729 1.91335 R3 2.64471 -0.02475 -0.01651 -0.04230 -0.05881 2.58590 R4 2.90970 0.00170 0.00308 0.00374 0.00682 2.91652 R5 2.92202 -0.00099 0.00336 -0.00773 -0.00437 2.91765 R6 2.05983 0.00229 0.00209 0.00577 0.00786 2.06770 R7 2.33018 -0.00288 -0.00011 -0.00380 -0.00391 2.32627 R8 2.56460 -0.00188 -0.00048 -0.00395 -0.00442 2.56018 R9 3.48315 0.00323 0.01086 0.00331 0.01417 3.49732 R10 2.06413 0.00125 0.00346 0.00073 0.00419 2.06833 R11 2.06324 0.00213 0.00390 0.00330 0.00720 2.07044 R12 4.34219 0.00627 0.02309 0.02355 0.04663 4.38883 R13 2.77566 -0.00624 -0.01212 -0.01097 -0.02309 2.75258 R14 1.89793 0.00655 0.01824 -0.00051 0.01773 1.91566 R15 2.65740 -0.02471 -0.01394 -0.04476 -0.05870 2.59870 R16 2.92165 -0.00115 -0.00015 -0.00477 -0.00492 2.91673 R17 2.92755 -0.00383 -0.00091 -0.01531 -0.01622 2.91132 R18 2.05176 0.00272 0.00037 0.00906 0.00943 2.06119 R19 2.32030 -0.00502 -0.00144 -0.00552 -0.00696 2.31334 R20 2.62662 -0.00022 0.00536 -0.00590 -0.00054 2.62609 R21 3.48332 0.00397 0.01012 0.00751 0.01762 3.50095 R22 2.05260 0.00265 0.00326 0.00571 0.00897 2.06157 R23 2.06495 0.00164 0.00391 0.00157 0.00548 2.07043 R24 4.36135 0.00972 0.02946 0.04428 0.07374 4.43509 R25 2.77467 -0.00611 -0.01424 -0.00836 -0.02261 2.75206 R26 1.89796 0.00627 0.01832 -0.00128 0.01704 1.91500 R27 2.65328 -0.02291 -0.01553 -0.03922 -0.05475 2.59853 R28 2.90119 0.00217 0.00303 0.00567 0.00870 2.90989 R29 2.92963 0.00091 0.00788 -0.00458 0.00330 2.93293 R30 2.05607 0.00213 0.00160 0.00574 0.00734 2.06341 R31 2.32224 -0.00416 -0.00112 -0.00457 -0.00569 2.31655 R32 2.61091 -0.00097 0.00420 -0.00649 -0.00229 2.60862 R33 2.83818 -0.00209 -0.00138 -0.00651 -0.00789 2.83029 R34 2.06583 0.00176 0.00362 0.00232 0.00593 2.07177 R35 2.06330 0.00138 0.00317 0.00149 0.00466 2.06796 R36 2.61761 0.00136 0.00047 0.00386 0.00435 2.62196 R37 2.58660 -0.00017 -0.00012 -0.00042 -0.00053 2.58607 R38 2.54484 0.00074 0.00006 0.00210 0.00217 2.54701 R39 1.90776 0.00264 0.00522 0.00143 0.00665 1.91442 R40 2.63815 -0.00280 0.00021 -0.00852 -0.00833 2.62982 R41 2.03798 0.00078 0.00031 0.00237 0.00268 2.04067 R42 2.50738 -0.00101 -0.00158 -0.00102 -0.00262 2.50476 R43 2.04094 -0.00001 0.00010 -0.00014 -0.00004 2.04090 R44 3.92392 0.00498 0.01937 0.01577 0.03514 3.95906 R45 2.77173 -0.00727 -0.01402 -0.01282 -0.02684 2.74490 R46 1.89664 0.00624 0.01769 -0.00083 0.01686 1.91350 R47 2.64958 -0.02327 -0.01539 -0.04011 -0.05550 2.59408 R48 2.91227 0.00226 0.00396 0.00512 0.00908 2.92135 R49 2.95615 0.00316 0.00915 0.00323 0.01238 2.96854 R50 2.04980 0.00278 0.00086 0.00876 0.00962 2.05942 R51 2.32357 -0.00323 -0.00075 -0.00370 -0.00445 2.31912 R52 2.59609 -0.00251 0.00225 -0.00815 -0.00590 2.59019 R53 2.83936 -0.00202 -0.00214 -0.00557 -0.00770 2.83166 R54 2.06091 0.00156 0.00293 0.00235 0.00528 2.06620 R55 2.06673 0.00177 0.00394 0.00202 0.00596 2.07268 R56 2.61556 0.00033 0.00077 0.00038 0.00110 2.61667 R57 2.58564 0.00117 -0.00221 0.00532 0.00311 2.58874 R58 2.55069 0.00010 0.00158 -0.00133 0.00023 2.55092 R59 1.90750 0.00255 0.00500 0.00143 0.00643 1.91393 R60 2.63963 -0.00137 -0.00095 -0.00300 -0.00392 2.63571 R61 2.04030 0.00022 -0.00013 0.00090 0.00078 2.04107 R62 2.50583 -0.00094 -0.00187 -0.00056 -0.00241 2.50342 R63 2.03984 0.00010 0.00014 0.00020 0.00034 2.04018 R64 4.06044 0.00286 0.01027 0.01300 0.02327 4.08371 R65 2.32693 -0.00662 0.00194 -0.01171 -0.00977 2.31716 R66 2.93956 -0.01909 -0.04335 -0.03569 -0.07904 2.86052 R67 2.06722 0.00087 0.00111 0.00197 0.00308 2.07030 R68 2.05340 0.00389 0.00966 0.00483 0.01449 2.06789 R69 2.07039 -0.00151 -0.00201 -0.00356 -0.00558 2.06482 R70 1.90789 -0.00027 -0.00021 -0.00052 -0.00073 1.90716 R71 1.90860 0.00074 0.00027 0.00178 0.00205 1.91065 R72 2.32243 -0.00760 0.00079 -0.01201 -0.01122 2.31121 R73 2.93884 -0.01862 -0.04326 -0.03391 -0.07717 2.86166 R74 2.06723 0.00091 0.00115 0.00207 0.00322 2.07045 R75 2.05356 0.00388 0.00963 0.00483 0.01446 2.06803 R76 2.07022 -0.00152 -0.00203 -0.00360 -0.00563 2.06460 R77 1.91093 0.00014 0.00017 0.00024 0.00040 1.91133 R78 1.90743 -0.00013 -0.00042 0.00005 -0.00037 1.90706 R79 2.32329 -0.00697 0.00178 -0.01208 -0.01029 2.31300 R80 2.93837 -0.01954 -0.04411 -0.03675 -0.08086 2.85751 R81 2.06715 0.00089 0.00113 0.00201 0.00314 2.07029 R82 2.05332 0.00389 0.00962 0.00486 0.01447 2.06779 R83 2.06983 -0.00146 -0.00192 -0.00347 -0.00540 2.06444 R84 1.90641 -0.00019 -0.00035 -0.00015 -0.00050 1.90591 R85 1.90633 0.00042 -0.00013 0.00130 0.00117 1.90750 R86 2.32615 -0.00695 0.00167 -0.01193 -0.01026 2.31589 R87 2.93640 -0.01927 -0.04352 -0.03618 -0.07970 2.85670 R88 2.06779 0.00093 0.00092 0.00237 0.00328 2.07107 R89 2.05309 0.00326 0.01025 0.00203 0.01229 2.06538 R90 2.07018 -0.00132 -0.00180 -0.00308 -0.00489 2.06529 R91 1.90825 -0.00024 -0.00035 -0.00032 -0.00067 1.90758 R92 1.90667 0.00058 -0.00002 0.00163 0.00162 1.90828 A1 2.04143 0.00290 0.00047 0.02240 0.02284 2.06428 A2 2.12865 0.00024 0.00966 -0.00697 0.00267 2.13131 A3 2.11303 -0.00315 -0.01015 -0.01557 -0.02574 2.08729 A4 1.90546 0.00215 0.00139 0.01560 0.01704 1.92250 A5 1.88980 -0.00114 -0.00498 -0.00010 -0.00521 1.88459 A6 1.89507 -0.00192 -0.00539 -0.01753 -0.02295 1.87211 A7 1.94587 0.00005 0.00605 -0.00180 0.00421 1.95008 A8 1.91027 0.00011 0.00059 0.00361 0.00425 1.91452 A9 1.91657 0.00070 0.00207 -0.00022 0.00165 1.91823 A10 2.11364 0.00118 0.00152 0.00401 0.00551 2.11915 A11 2.03596 -0.00448 -0.01000 -0.01041 -0.02043 2.01553 A12 2.13358 0.00329 0.00848 0.00638 0.01485 2.14842 A13 1.98487 0.00239 0.01132 0.00196 0.01324 1.99811 A14 1.87964 -0.00162 -0.00652 -0.00437 -0.01093 1.86872 A15 1.89967 -0.00013 -0.00037 0.00033 -0.00016 1.89952 A16 1.89592 0.00034 -0.00095 0.00714 0.00626 1.90218 A17 1.89501 -0.00042 -0.00150 0.00317 0.00159 1.89660 A18 1.90775 -0.00066 -0.00231 -0.00883 -0.01122 1.89653 A19 1.69292 0.00671 0.01982 0.01034 0.03016 1.72308 A20 2.02717 0.00265 -0.00412 0.02600 0.02188 2.04906 A21 2.15498 0.00044 0.01848 -0.01559 0.00288 2.15787 A22 2.10100 -0.00310 -0.01436 -0.01044 -0.02480 2.07620 A23 1.85866 -0.00019 -0.00502 0.00581 0.00063 1.85928 A24 1.90272 0.00133 0.00134 0.01055 0.01192 1.91464 A25 1.89847 -0.00249 -0.00552 -0.02344 -0.02907 1.86940 A26 2.00983 0.00019 0.00840 -0.00399 0.00435 2.01419 A27 1.90061 -0.00058 -0.00120 -0.00729 -0.00875 1.89186 A28 1.89111 0.00150 0.00128 0.01633 0.01771 1.90881 A29 2.08121 0.00313 -0.00043 0.01497 0.01394 2.09515 A30 2.06784 -0.00761 -0.01044 -0.02580 -0.03685 2.03098 A31 2.13271 0.00431 0.01032 0.00859 0.01827 2.15098 A32 1.97902 -0.00382 0.00066 -0.02018 -0.01949 1.95953 A33 1.88018 -0.00019 -0.00359 0.00127 -0.00224 1.87794 A34 1.91000 0.00179 0.00294 0.00548 0.00844 1.91844 A35 1.87815 0.00267 0.00066 0.02062 0.02127 1.89942 A36 1.91570 0.00107 0.00237 0.00228 0.00464 1.92034 A37 1.89882 -0.00153 -0.00341 -0.00920 -0.01263 1.88618 A38 1.81777 0.00349 0.01109 0.00433 0.01543 1.83320 A39 2.04870 0.00355 0.00230 0.02430 0.02659 2.07529 A40 2.12096 -0.00037 0.00792 -0.00818 -0.00027 2.12069 A41 2.11352 -0.00317 -0.01021 -0.01610 -0.02631 2.08720 A42 1.93395 0.00296 0.00431 0.01857 0.02288 1.95684 A43 1.89818 -0.00062 -0.00438 0.00625 0.00171 1.89989 A44 1.90073 -0.00143 -0.00350 -0.01113 -0.01453 1.88621 A45 1.91042 -0.00058 0.00601 -0.00574 0.00013 1.91055 A46 1.89545 -0.00148 -0.00581 -0.00959 -0.01532 1.88013 A47 1.92521 0.00118 0.00343 0.00170 0.00511 1.93032 A48 2.10634 0.00136 -0.00057 0.00681 0.00593 2.11228 A49 2.03239 -0.00351 -0.00957 -0.00647 -0.01635 2.01605 A50 2.14410 0.00209 0.01000 -0.00121 0.00846 2.15257 A51 1.95604 0.00399 0.01135 0.01218 0.02344 1.97948 A52 1.89728 -0.00133 -0.00468 -0.00117 -0.00612 1.89116 A53 1.90074 -0.00127 0.00027 -0.01003 -0.00983 1.89091 A54 1.91054 0.00006 -0.00014 0.00840 0.00821 1.91875 A55 1.88992 -0.00078 -0.00384 0.00244 -0.00136 1.88856 A56 1.90893 -0.00074 -0.00312 -0.01254 -0.01577 1.89315 A57 2.15162 0.00196 0.00290 0.00574 0.00864 2.16026 A58 2.30129 -0.00124 -0.00016 -0.00615 -0.00631 2.29498 A59 1.83015 -0.00073 -0.00276 0.00038 -0.00239 1.82776 A60 1.89373 0.00067 0.00318 0.00199 0.00515 1.89887 A61 2.20403 0.00061 0.00081 0.00265 0.00345 2.20748 A62 2.18543 -0.00128 -0.00399 -0.00461 -0.00861 2.17682 A63 1.92322 -0.00040 0.00072 -0.00443 -0.00378 1.91944 A64 2.20848 0.00475 0.00771 0.02368 0.03139 2.23987 A65 2.15148 -0.00435 -0.00843 -0.01928 -0.02771 2.12376 A66 1.94092 -0.00235 -0.00268 -0.00926 -0.01199 1.92893 A67 2.16242 -0.00008 -0.00083 -0.00129 -0.00211 2.16032 A68 2.17983 0.00242 0.00351 0.01057 0.01410 2.19393 A69 1.83675 0.00281 0.00153 0.01137 0.01299 1.84974 A70 1.92009 0.01364 0.02303 0.04255 0.06573 1.98582 A71 2.50683 -0.01671 -0.02519 -0.05356 -0.07879 2.42804 A72 2.04854 0.00597 0.00109 0.03993 0.04101 2.08954 A73 2.12852 -0.00302 0.01208 -0.02690 -0.01484 2.11368 A74 2.10611 -0.00295 -0.01315 -0.01310 -0.02625 2.07985 A75 1.95590 0.00390 0.01429 0.02296 0.03633 1.99223 A76 1.90700 0.00295 -0.00398 0.04012 0.03501 1.94201 A77 1.88008 -0.00343 -0.00825 -0.02719 -0.03481 1.84527 A78 1.91641 -0.00127 0.00438 0.00139 0.00407 1.92049 A79 1.87526 -0.00309 -0.01132 -0.03303 -0.04392 1.83134 A80 1.92886 0.00082 0.00476 -0.00630 -0.00134 1.92752 A81 2.08768 -0.00110 -0.00483 -0.00007 -0.00491 2.08277 A82 2.05874 -0.00163 -0.00356 -0.00374 -0.00731 2.05143 A83 2.13675 0.00273 0.00839 0.00379 0.01216 2.14892 A84 1.96387 0.00375 0.00900 0.01425 0.02306 1.98693 A85 1.90720 0.00078 -0.00076 0.00943 0.00873 1.91593 A86 1.90993 -0.00124 0.00285 -0.00850 -0.00591 1.90402 A87 1.88106 -0.00231 -0.00695 -0.00665 -0.01372 1.86733 A88 1.90148 0.00039 0.00060 0.00906 0.00945 1.91093 A89 1.89918 -0.00153 -0.00515 -0.01867 -0.02382 1.87537 A90 2.15723 0.00141 0.00706 -0.00124 0.00584 2.16307 A91 2.29991 -0.00111 -0.00384 -0.00179 -0.00561 2.29430 A92 1.82604 -0.00030 -0.00323 0.00303 -0.00023 1.82581 A93 1.89497 0.00020 0.00269 -0.00147 0.00117 1.89614 A94 2.20151 0.00098 0.00069 0.00571 0.00641 2.20792 A95 2.18670 -0.00118 -0.00338 -0.00425 -0.00761 2.17908 A96 1.92988 -0.00067 0.00248 -0.00603 -0.00353 1.92634 A97 2.19694 0.00367 0.00477 0.01861 0.02336 2.22029 A98 2.15636 -0.00300 -0.00726 -0.01260 -0.01987 2.13648 A99 1.94206 -0.00067 -0.00285 -0.00093 -0.00378 1.93828 A100 2.15638 -0.00127 -0.00187 -0.00653 -0.00842 2.14796 A101 2.18474 0.00193 0.00472 0.00748 0.01219 2.19694 A102 1.83181 0.00144 0.00089 0.00533 0.00615 1.83796 A103 1.79983 0.01579 0.01432 0.05945 0.07355 1.87338 A104 2.64739 -0.01739 -0.01546 -0.06619 -0.08155 2.56583 A105 1.95306 0.00260 0.00568 0.02468 0.03029 1.98335 A106 1.96661 -0.00095 0.00344 -0.01954 -0.01691 1.94970 A107 1.86310 -0.00115 -0.00414 -0.00741 -0.01268 1.85042 A108 1.92504 0.00037 -0.00135 0.00628 0.00538 1.93042 A109 1.92688 0.00373 0.01119 0.01687 0.02799 1.95487 A110 1.82372 -0.00502 -0.01572 -0.02385 -0.03992 1.78380 A111 2.07876 0.01386 0.08405 -0.01504 0.06901 2.14777 A112 1.96145 0.00580 -0.04572 0.05494 0.00922 1.97067 A113 2.24277 -0.01967 -0.03831 -0.03989 -0.07820 2.16457 A114 1.90348 0.00063 -0.00066 0.00350 0.00271 1.90619 A115 1.95283 -0.00219 -0.02333 0.00417 -0.01930 1.93353 A116 1.92354 -0.00204 0.00130 -0.01100 -0.00971 1.91383 A117 1.90972 -0.00009 0.00594 -0.00998 -0.00429 1.90543 A118 1.89011 0.00047 0.00298 0.00018 0.00316 1.89327 A119 1.88307 0.00331 0.01507 0.01297 0.02802 1.91109 A120 2.12097 0.00214 0.00589 0.00762 0.01351 2.13448 A121 2.08255 -0.00027 -0.00232 0.00088 -0.00144 2.08111 A122 2.07965 -0.00187 -0.00357 -0.00852 -0.01210 2.06755 A123 2.09546 0.01280 0.08851 -0.02487 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0.01901 0.02119 1.19824 D166 -1.96470 0.00136 0.00190 0.01920 0.02112 -1.94359 D167 3.13581 -0.00078 -0.00213 -0.01222 -0.01440 3.12141 D168 -0.00402 -0.00044 -0.00172 -0.00490 -0.00667 -0.01070 D169 -0.00566 -0.00068 -0.00204 -0.01237 -0.01435 -0.02000 D170 3.13770 -0.00034 -0.00162 -0.00504 -0.00662 3.13108 D171 -3.13555 0.00033 0.00292 0.00403 0.00693 -3.12863 D172 0.00013 -0.00025 -0.00054 0.00145 0.00060 0.00073 D173 0.00590 0.00022 0.00282 0.00420 0.00686 0.01276 D174 3.14158 -0.00036 -0.00065 0.00161 0.00054 -3.14106 D175 0.00350 0.00094 0.00053 0.01685 0.01739 0.02089 D176 -3.13482 0.00035 0.00185 0.00823 0.00989 -3.12493 D177 -3.13983 0.00061 0.00012 0.00962 0.00983 -3.13000 D178 0.00503 0.00002 0.00145 0.00099 0.00233 0.00737 D179 -0.00392 0.00032 -0.00253 0.00554 0.00317 -0.00075 D180 3.07300 -0.00216 -0.00548 -0.00985 -0.01631 3.05669 D181 -3.13977 0.00086 0.00085 0.00792 0.00896 -3.13081 D182 -0.06285 -0.00162 -0.00209 -0.00747 -0.01052 -0.07337 D183 0.00020 -0.00076 0.00120 -0.01361 -0.01253 -0.01233 D184 -3.00832 -0.00046 0.00315 -0.00010 0.00229 -3.00603 D185 3.13846 -0.00017 -0.00016 -0.00485 -0.00482 3.13363 D186 0.12995 0.00013 0.00179 0.00867 0.01000 0.13994 D187 0.83445 -0.00122 -0.00284 0.01642 0.01392 0.84838 D188 2.96095 0.00341 0.00796 0.05169 0.05985 3.02080 D189 -1.25262 0.00288 0.00328 0.05401 0.05686 -1.19576 D190 -2.43915 -0.00195 -0.00514 0.00136 -0.00352 -2.44267 D191 -0.31265 0.00268 0.00565 0.03664 0.04241 -0.27025 D192 1.75696 0.00214 0.00097 0.03895 0.03942 1.79638 D193 -1.55947 0.00025 0.00131 -0.00072 0.00054 -1.55893 D194 0.55575 -0.00085 -0.00727 -0.00818 -0.01531 0.54044 D195 2.65098 0.00051 -0.00270 0.00348 0.00083 2.65181 D196 1.55973 0.00030 0.00356 -0.00018 0.00323 1.56296 D197 -2.60824 -0.00080 -0.00503 -0.00765 -0.01262 -2.62086 D198 -0.51300 0.00056 -0.00045 0.00402 0.00352 -0.50948 D199 -1.56233 0.00008 0.00026 -0.00273 -0.00234 -1.56467 D200 0.55296 -0.00096 -0.00832 -0.00945 -0.01747 0.53549 D201 2.64823 0.00041 -0.00367 0.00227 -0.00118 2.64705 D202 1.56267 0.00040 0.00459 0.00143 0.00571 1.56838 D203 -2.60523 -0.00063 -0.00399 -0.00530 -0.00942 -2.61464 D204 -0.50995 0.00074 0.00066 0.00642 0.00687 -0.50308 D205 -1.56042 0.00027 0.00130 -0.00006 0.00117 -1.55925 D206 0.55556 -0.00084 -0.00737 -0.00769 -0.01492 0.54064 D207 2.65050 0.00055 -0.00272 0.00430 0.00162 2.65212 D208 1.55992 0.00028 0.00367 -0.00068 0.00286 1.56278 D209 -2.60728 -0.00083 -0.00500 -0.00831 -0.01324 -2.62052 D210 -0.51235 0.00056 -0.00035 0.00368 0.00331 -0.50904 D211 -1.55901 0.00026 0.00123 0.00320 0.00435 -1.55465 D212 0.56004 -0.00032 -0.00676 0.00106 -0.00562 0.55442 D213 2.65184 0.00083 -0.00278 0.01099 0.00824 2.66008 D214 1.56048 0.00017 0.00449 -0.00091 0.00348 1.56397 D215 -2.60365 -0.00041 -0.00349 -0.00306 -0.00649 -2.61014 D216 -0.51186 0.00074 0.00049 0.00688 0.00737 -0.50449 Item Value Threshold Converged? Maximum Force 0.024745 0.000450 NO RMS Force 0.004729 0.000300 NO Maximum Displacement 0.786595 0.001800 NO RMS Displacement 0.145425 0.001200 NO Predicted change in Energy=-3.997331D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:15:49 2025, MaxMem= 4026531840 cpu: 2.7 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.708783 3.243179 -0.726802 2 6 0 2.488744 3.084672 -1.499415 3 6 0 2.423821 4.149165 -2.615024 4 8 0 2.739651 5.320085 -2.403886 5 6 0 1.292520 3.198876 -0.529986 6 16 0 -0.366362 3.068930 -1.340123 7 1 0 3.670390 3.792257 0.123019 8 1 0 2.513637 2.085334 -1.944305 9 1 0 1.394954 2.392598 0.203074 10 1 0 1.352517 4.159072 -0.005747 11 7 0 -2.501381 9.545732 0.760504 12 6 0 -1.956853 8.424852 1.514692 13 6 0 -0.636793 8.918790 2.143786 14 8 0 -0.653453 9.521735 3.209037 15 6 0 -1.831700 7.193492 0.597326 16 16 0 -0.856716 5.828368 1.383486 17 1 0 -2.083999 9.748328 -0.140822 18 1 0 -2.660910 8.206831 2.318728 19 1 0 -2.840138 6.832170 0.390840 20 1 0 -1.372633 7.482358 -0.354621 21 7 0 -2.586903 -3.536953 2.213649 22 6 0 -2.902523 -2.123923 2.056723 23 6 0 -3.282632 -1.772322 0.606543 24 8 0 -4.195111 -0.990336 0.364425 25 6 0 -1.670243 -1.283964 2.486585 26 6 0 -1.903411 0.193832 2.416376 27 7 0 -2.694278 0.893533 3.316404 28 6 0 -1.468472 1.139109 1.527536 29 6 0 -2.714045 2.192805 2.958469 30 7 0 -1.984058 2.385775 1.869097 31 1 0 -1.614893 -3.823216 2.226809 32 1 0 -3.762343 -1.896529 2.690181 33 1 0 -1.396232 -1.571041 3.508566 34 1 0 -0.836612 -1.530531 1.821910 35 1 0 -3.179618 0.508338 4.117885 36 1 0 -0.834687 1.004807 0.663587 37 1 0 -3.255700 2.955952 3.497554 38 7 0 -7.379891 0.465436 -0.827635 39 6 0 -7.477578 1.673656 -1.627962 40 6 0 -8.601610 1.640360 -2.688757 41 8 0 -9.238725 2.663003 -2.921922 42 6 0 -6.104724 2.018489 -2.309160 43 6 0 -5.278464 3.004984 -1.541392 44 7 0 -5.738913 4.244186 -1.129439 45 6 0 -3.986019 2.949257 -1.090707 46 6 0 -4.754519 4.864604 -0.445148 47 7 0 -3.660968 4.118076 -0.402558 48 1 0 -6.764910 -0.283267 -1.121841 49 1 0 -7.768059 2.463741 -0.935834 50 1 0 -5.504415 1.110452 -2.412044 51 1 0 -6.292068 2.405037 -3.318361 52 1 0 -6.659686 4.631140 -1.297444 53 1 0 -3.285551 2.136464 -1.214424 54 1 0 -4.869968 5.843360 -0.004373 55 30 0 -1.675401 3.856381 0.409217 56 6 0 4.899821 2.702445 -1.128745 57 8 0 5.024704 2.051807 -2.160545 58 6 0 6.038768 3.016400 -0.182392 59 1 0 6.511408 3.956833 -0.486434 60 1 0 5.674572 3.112919 0.844979 61 1 0 6.786741 2.221375 -0.230992 62 7 0 1.985753 3.706551 -3.818201 63 1 0 1.835620 2.727249 -4.010458 64 1 0 1.792486 4.376500 -4.550379 65 6 0 -3.529672 10.339601 1.211603 66 8 0 -4.095443 10.173592 2.283133 67 6 0 -3.872838 11.447406 0.237852 68 1 0 -3.266059 12.330183 0.467940 69 1 0 -3.677271 11.136102 -0.792901 70 1 0 -4.926958 11.714067 0.344437 71 7 0 0.509597 8.764495 1.373624 72 1 0 0.730271 7.864751 0.967714 73 1 0 1.131051 9.544709 1.220359 74 6 0 -3.575376 -4.483762 2.345275 75 8 0 -4.766630 -4.203551 2.322202 76 6 0 -3.030755 -5.886767 2.491875 77 1 0 -2.914772 -6.333447 1.498267 78 1 0 -2.060319 -5.875658 2.997310 79 1 0 -3.734967 -6.493985 3.065308 80 7 0 -2.477586 -2.324282 -0.369577 81 1 0 -2.155439 -3.278043 -0.308268 82 1 0 -2.213970 -1.778489 -1.176743 83 6 0 -8.123124 0.310336 0.316010 84 8 0 -8.898364 1.168347 0.721852 85 6 0 -7.906475 -1.025429 0.989831 86 1 0 -8.616646 -1.753021 0.580675 87 1 0 -6.883685 -1.375145 0.828160 88 1 0 -8.092318 -0.926147 2.062235 89 7 0 -8.845131 0.446612 -3.316765 90 1 0 -8.124051 -0.242243 -3.473312 91 1 0 -9.772786 0.245286 -3.661238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0459768 0.0312915 0.0229948 Leave Link 202 at Sat Jan 4 23:15:49 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7360.0802024590 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 7039 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.14D-11 GePol: Maximum weight of points = 0.21396 GePol: Number of points with low weight = 435 GePol: Fraction of low-weight points (<1% of avg) = 6.18% GePol: Cavity surface area = 906.264 Ang**2 GePol: Cavity volume = 989.847 Ang**3 Leave Link 301 at Sat Jan 4 23:15:49 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 26162 LenP2D= 79254. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.09D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 781 779 781 781 781 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:15:50 2025, MaxMem= 4026531840 cpu: 21.4 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:15:50 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.024608 0.000231 -0.051892 Rot= 0.999998 -0.001794 0.000561 -0.000772 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.32805597321 Leave Link 401 at Sat Jan 4 23:15:53 2025, MaxMem= 4026531840 cpu: 63.7 elap: 2.7 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 148642563. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 7039. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 6319 759. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 7039. Iteration 1 A^-1*A deviation from orthogonality is 5.01D-14 for 4209 4169. E= -3298.49993563027 DIIS: error= 5.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.49993563027 IErMin= 1 ErrMin= 5.08D-03 ErrMax= 5.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-02 BMatP= 6.10D-02 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.798 Goal= None Shift= 0.000 GapD= 0.798 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.00D-04 MaxDP=3.67D-02 OVMax= 4.00D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.00D-04 CP: 9.99D-01 E= -3298.59964105287 Delta-E= -0.099705422597 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.59964105287 IErMin= 2 ErrMin= 1.10D-03 ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-03 BMatP= 6.10D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: -0.199D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.197D-01 0.102D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=1.05D-02 DE=-9.97D-02 OVMax= 1.04D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 9.99D-01 1.06D+00 E= -3298.59791145497 Delta-E= 0.001729597905 Rises=F Damp=F DIIS: error= 2.13D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.59964105287 IErMin= 2 ErrMin= 1.10D-03 ErrMax= 2.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-03 BMatP= 2.05D-03 IDIUse=3 WtCom= 1.78D-01 WtEn= 8.22D-01 Coeff-Com: -0.435D-01 0.657D+00 0.387D+00 Coeff-En: 0.000D+00 0.647D+00 0.353D+00 Coeff: -0.775D-02 0.649D+00 0.359D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.37D-05 MaxDP=8.17D-03 DE= 1.73D-03 OVMax= 8.00D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.34D-05 CP: 9.99D-01 1.08D+00 4.35D-01 E= -3298.60183014403 Delta-E= -0.003918689061 Rises=F Damp=F DIIS: error= 2.68D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.60183014403 IErMin= 4 ErrMin= 2.68D-04 ErrMax= 2.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-05 BMatP= 2.05D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 Coeff-Com: -0.178D-01 0.212D+00 0.165D+00 0.641D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.178D-01 0.211D+00 0.165D+00 0.642D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=1.10D-03 DE=-3.92D-03 OVMax= 1.67D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 9.99D-01 1.08D+00 4.78D-01 7.85D-01 E= -3298.60189303007 Delta-E= -0.000062886047 Rises=F Damp=F DIIS: error= 7.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.60189303007 IErMin= 5 ErrMin= 7.22D-05 ErrMax= 7.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 8.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-02 0.297D-01 0.408D-01 0.328D+00 0.605D+00 Coeff: -0.379D-02 0.297D-01 0.408D-01 0.328D+00 0.605D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.85D-06 MaxDP=5.39D-04 DE=-6.29D-05 OVMax= 5.75D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.16D-06 CP: 9.99D-01 1.09D+00 4.80D-01 8.65D-01 8.06D-01 E= -3298.60190490754 Delta-E= -0.000011877468 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.60190490754 IErMin= 6 ErrMin= 2.60D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-03-0.648D-02 0.406D-02 0.947D-01 0.285D+00 0.623D+00 Coeff: -0.134D-03-0.648D-02 0.406D-02 0.947D-01 0.285D+00 0.623D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=2.14D-04 DE=-1.19D-05 OVMax= 2.53D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 9.99D-01 1.09D+00 4.85D-01 8.77D-01 8.20D-01 CP: 6.84D-01 E= -3298.60190575381 Delta-E= -0.000000846270 Rises=F Damp=F DIIS: error= 9.72D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.60190575381 IErMin= 7 ErrMin= 9.72D-06 ErrMax= 9.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-03-0.778D-02-0.284D-02 0.140D-01 0.886D-01 0.370D+00 Coeff-Com: 0.538D+00 Coeff: 0.372D-03-0.778D-02-0.284D-02 0.140D-01 0.886D-01 0.370D+00 Coeff: 0.538D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.20D-07 MaxDP=7.01D-05 DE=-8.46D-07 OVMax= 8.81D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.03D-07 CP: 9.99D-01 1.09D+00 4.85D-01 8.81D-01 8.36D-01 CP: 7.47D-01 6.95D-01 E= -3298.60190592713 Delta-E= -0.000000173319 Rises=F Damp=F DIIS: error= 4.67D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.60190592713 IErMin= 8 ErrMin= 4.67D-06 ErrMax= 4.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 2.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.404D-02-0.202D-02-0.394D-04 0.276D-01 0.170D+00 Coeff-Com: 0.312D+00 0.497D+00 Coeff: 0.233D-03-0.404D-02-0.202D-02-0.394D-04 0.276D-01 0.170D+00 Coeff: 0.312D+00 0.497D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=2.90D-05 DE=-1.73D-07 OVMax= 3.25D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 9.99D-01 1.09D+00 4.85D-01 8.81D-01 8.39D-01 CP: 7.59D-01 7.25D-01 7.30D-01 E= -3298.60190594531 Delta-E= -0.000000018181 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.60190594531 IErMin= 9 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-04-0.731D-03-0.545D-03-0.253D-02-0.141D-02 0.239D-01 Coeff-Com: 0.627D-01 0.249D+00 0.670D+00 Coeff: 0.568D-04-0.731D-03-0.545D-03-0.253D-02-0.141D-02 0.239D-01 Coeff: 0.627D-01 0.249D+00 0.670D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.71D-08 MaxDP=8.49D-06 DE=-1.82D-08 OVMax= 1.35D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.96D-08 CP: 9.99D-01 1.09D+00 4.85D-01 8.81D-01 8.40D-01 CP: 7.68D-01 7.30D-01 8.34D-01 8.52D-01 E= -3298.60190594739 Delta-E= -0.000000002083 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.60190594739 IErMin=10 ErrMin= 5.60D-07 ErrMax= 5.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-10 BMatP= 2.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-05 0.135D-03-0.251D-04-0.135D-02-0.433D-02-0.858D-02 Coeff-Com: -0.451D-02 0.799D-01 0.394D+00 0.545D+00 Coeff: 0.104D-05 0.135D-03-0.251D-04-0.135D-02-0.433D-02-0.858D-02 Coeff: -0.451D-02 0.799D-01 0.394D+00 0.545D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=2.55D-06 DE=-2.08D-09 OVMax= 5.10D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 9.99D-01 1.09D+00 4.85D-01 8.81D-01 8.40D-01 CP: 7.67D-01 7.41D-01 8.37D-01 9.28D-01 7.54D-01 E= -3298.60190594739 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3298.60190594739 IErMin=11 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-11 BMatP= 4.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-05 0.133D-03 0.306D-04-0.519D-03-0.217D-02-0.671D-02 Coeff-Com: -0.782D-02 0.175D-01 0.142D+00 0.293D+00 0.564D+00 Coeff: -0.405D-05 0.133D-03 0.306D-04-0.519D-03-0.217D-02-0.671D-02 Coeff: -0.782D-02 0.175D-01 0.142D+00 0.293D+00 0.564D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.88D-09 MaxDP=1.27D-06 DE= 5.46D-12 OVMax= 1.35D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.39D-09 CP: 9.99D-01 1.09D+00 4.85D-01 8.81D-01 8.40D-01 CP: 7.67D-01 7.41D-01 8.49D-01 9.37D-01 7.50D-01 CP: 8.01D-01 E= -3298.60190594734 Delta-E= 0.000000000044 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -3298.60190594739 IErMin=12 ErrMin= 4.20D-08 ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-12 BMatP= 4.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-05 0.520D-04 0.220D-04-0.669D-04-0.502D-03-0.234D-02 Coeff-Com: -0.347D-02-0.259D-02 0.161D-01 0.719D-01 0.311D+00 0.610D+00 Coeff: -0.251D-05 0.520D-04 0.220D-04-0.669D-04-0.502D-03-0.234D-02 Coeff: -0.347D-02-0.259D-02 0.161D-01 0.719D-01 0.311D+00 0.610D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.98D-09 MaxDP=2.52D-07 DE= 4.37D-11 OVMax= 5.29D-07 Error on total polarization charges = 0.01235 SCF Done: E(RB3LYP) = -3298.60190595 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0283 KE= 3.207793692788D+03 PE=-2.248882225816D+04 EE= 8.622346456971D+03 Leave Link 502 at Sat Jan 4 23:17:15 2025, MaxMem= 4026531840 cpu: 1857.2 elap: 82.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:17:15 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= 42778 NPrTT= 267116 LenC2= 26162 LenP2D= 79254. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 266 Leave Link 701 at Sat Jan 4 23:17:18 2025, MaxMem= 4026531840 cpu: 71.5 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:17:18 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:17:29 2025, MaxMem= 4026531840 cpu: 266.0 elap: 11.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.97185414D-01-8.59397097D+00-1.48195616D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001182236 -0.006097506 -0.003326924 2 6 -0.001283334 0.001198358 -0.001064305 3 6 0.000843489 0.001093553 -0.000460507 4 8 -0.003291678 -0.000572983 0.000836076 5 6 -0.000479344 -0.000638511 -0.001787324 6 16 -0.000060624 -0.002373274 -0.001230106 7 1 0.000626059 -0.000213490 -0.002398706 8 1 -0.000802536 0.000159065 -0.000246083 9 1 0.000578952 0.001268558 0.001149462 10 1 -0.000024290 -0.000068116 -0.000039595 11 7 -0.005221140 -0.000344232 0.004012966 12 6 0.003929930 -0.010973595 -0.000816992 13 6 0.006897417 -0.003409962 0.000986327 14 8 -0.000293988 0.008188464 -0.004033004 15 6 -0.001438327 -0.000149430 0.001900306 16 16 -0.001223508 0.000728897 0.003741679 17 1 -0.000419170 0.000298134 0.002317733 18 1 0.000857128 0.001899322 0.001496686 19 1 -0.000112826 0.001526404 -0.002318021 20 1 0.000613066 -0.000726927 0.000277240 21 7 -0.005224834 0.001773689 0.000150372 22 6 0.000360229 -0.007275898 -0.001541192 23 6 -0.001667231 -0.005284376 -0.006021662 24 8 0.004958594 0.008380384 0.000192267 25 6 -0.003692864 0.003884381 -0.000463489 26 6 -0.000255556 -0.000439361 0.002148457 27 7 0.000372397 -0.001513121 0.001052463 28 6 -0.001665908 -0.000570388 0.003304792 29 6 -0.001789705 0.005519869 -0.001375844 30 7 0.005870977 -0.010699912 -0.007476100 31 1 -0.002150544 0.000210911 0.001043892 32 1 -0.000829509 0.000391942 -0.000804937 33 1 0.000376572 -0.001517665 -0.000610546 34 1 0.001108048 -0.000005227 0.001241396 35 1 0.000778692 -0.000020563 -0.000305909 36 1 -0.000488078 0.001355855 -0.000401304 37 1 -0.000258624 -0.000442603 0.000061818 38 7 -0.001360414 0.005861332 0.001803335 39 6 0.009707560 -0.004969834 -0.008017467 40 6 -0.001582178 -0.003054047 -0.003750992 41 8 -0.004790406 -0.001491293 0.004573911 42 6 -0.002735078 0.003671512 0.004583859 43 6 -0.000232831 -0.000564240 0.000602381 44 7 -0.000781207 -0.001014649 0.000790845 45 6 -0.004699217 0.001184857 -0.000066082 46 6 0.004236505 0.005881928 0.002881894 47 7 0.001014430 -0.016580195 -0.005626544 48 1 0.000177371 0.001435837 0.001220460 49 1 -0.001823338 0.001919984 -0.001859669 50 1 -0.000928826 -0.000899974 -0.002796688 51 1 0.000050270 -0.000247989 0.000097691 52 1 0.000556728 0.000033228 -0.000161036 53 1 0.000898277 0.000682697 0.000674063 54 1 -0.000342137 -0.000115328 -0.000129264 55 30 -0.001347484 0.015260131 0.004195340 56 6 -0.005583684 0.008640383 0.010836007 57 8 -0.000116426 -0.003514223 -0.006216094 58 6 0.002734428 -0.002928526 0.000372969 59 1 0.000716657 0.000377090 0.001087395 60 1 0.002877226 0.001237886 0.000373765 61 1 0.000176699 0.000440108 -0.000081596 62 7 0.001964168 0.000127870 0.001189581 63 1 -0.002777302 0.000397777 0.000447840 64 1 0.002038740 -0.000379664 -0.001272070 65 6 0.010369045 -0.002727582 -0.012790110 66 8 -0.003614108 -0.001653538 0.007395992 67 6 -0.003660195 0.001147267 0.000004967 68 1 -0.000105535 0.000761595 -0.001140379 69 1 -0.000375552 0.003055090 -0.000370367 70 1 0.000269701 0.000410841 0.000057584 71 7 -0.009103106 0.003733334 -0.000203803 72 1 -0.004315063 0.002378749 -0.007818986 73 1 0.006706156 -0.002877619 0.010022850 74 6 0.014848188 0.001206492 -0.000265410 75 8 -0.006339262 0.002644853 -0.000480589 76 6 -0.002157309 -0.002344025 0.002403315 77 1 0.000837736 -0.001101401 0.000234020 78 1 -0.000058964 -0.002974260 -0.001134569 79 1 0.000136543 -0.000266946 -0.000450707 80 7 -0.001931395 0.004576683 0.007503633 81 1 0.008190493 0.002465112 0.004475124 82 1 -0.009477426 -0.003484340 -0.005914784 83 6 0.008004193 -0.006965557 -0.008608888 84 8 -0.004213444 0.005189364 0.002202959 85 6 -0.000067784 0.000749809 0.004132993 86 1 0.001074569 -0.001256286 0.000261018 87 1 -0.000306942 -0.003155748 0.000996568 88 1 -0.000432722 -0.000394507 -0.000347691 89 7 0.001193641 0.004970060 0.006448787 90 1 -0.002012408 -0.004171672 0.007504611 91 1 0.001812251 0.004150924 -0.009063354 ------------------------------------------------------------------- Cartesian Forces: Max 0.016580195 RMS 0.003912463 Leave Link 716 at Sat Jan 4 23:17:29 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 0.012461111 RMS 0.002690037 Search for a local minimum. Step number 6 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26900D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.27D-02 DEPred=-4.00D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.99D-01 DXNew= 1.4270D+00 2.3964D+00 Trust test= 1.07D+00 RLast= 7.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00301 0.00320 0.00356 Eigenvalues --- 0.00362 0.00365 0.00373 0.00406 0.00412 Eigenvalues --- 0.00457 0.00486 0.00487 0.00503 0.00506 Eigenvalues --- 0.00660 0.00660 0.00660 0.00661 0.00712 Eigenvalues --- 0.00732 0.01177 0.01204 0.01209 0.01234 Eigenvalues --- 0.01314 0.01320 0.01326 0.01337 0.01398 Eigenvalues --- 0.01400 0.01408 0.01411 0.01415 0.01478 Eigenvalues --- 0.01526 0.01541 0.01838 0.02054 0.02080 Eigenvalues --- 0.02103 0.02122 0.02156 0.02192 0.02215 Eigenvalues --- 0.02332 0.02345 0.02353 0.02353 0.02353 Eigenvalues --- 0.02354 0.02355 0.02355 0.02397 0.02477 Eigenvalues --- 0.02483 0.02551 0.02552 0.02552 0.02574 Eigenvalues --- 0.02798 0.02801 0.03994 0.04125 0.04183 Eigenvalues --- 0.04188 0.04504 0.04591 0.04625 0.04657 Eigenvalues --- 0.04859 0.05097 0.05200 0.05229 0.05398 Eigenvalues --- 0.05526 0.05854 0.05909 0.06162 0.06330 Eigenvalues --- 0.06406 0.06806 0.07270 0.07284 0.07292 Eigenvalues --- 0.07323 0.07496 0.07507 0.07513 0.07535 Eigenvalues --- 0.08409 0.08650 0.09245 0.09437 0.09608 Eigenvalues --- 0.10599 0.11203 0.11425 0.12178 0.12213 Eigenvalues --- 0.12884 0.12990 0.13039 0.13798 0.13956 Eigenvalues --- 0.14847 0.15585 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16077 0.16348 Eigenvalues --- 0.16827 0.16959 0.17367 0.17616 0.17725 Eigenvalues --- 0.18225 0.18269 0.18435 0.18828 0.19353 Eigenvalues --- 0.20395 0.21813 0.22000 0.22001 0.22013 Eigenvalues --- 0.22030 0.22110 0.22205 0.22342 0.22646 Eigenvalues --- 0.22767 0.22937 0.23502 0.23590 0.24583 Eigenvalues --- 0.24871 0.24948 0.24968 0.24991 0.24995 Eigenvalues --- 0.24995 0.24998 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25210 0.25301 0.25380 0.25602 Eigenvalues --- 0.28974 0.29089 0.29361 0.29393 0.29426 Eigenvalues --- 0.29476 0.29696 0.29715 0.31551 0.31552 Eigenvalues --- 0.31552 0.32003 0.32056 0.32417 0.33306 Eigenvalues --- 0.33328 0.33465 0.33551 0.34728 0.34800 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34824 0.34831 Eigenvalues --- 0.35851 0.35935 0.35963 0.35986 0.36004 Eigenvalues --- 0.36022 0.36027 0.36036 0.36057 0.36064 Eigenvalues --- 0.36095 0.36112 0.36116 0.36141 0.36191 Eigenvalues --- 0.36450 0.39791 0.42520 0.42607 0.45198 Eigenvalues --- 0.45243 0.45972 0.45972 0.45973 0.45973 Eigenvalues --- 0.45973 0.45973 0.45973 0.45983 0.48107 Eigenvalues --- 0.48332 0.51085 0.51255 0.51327 0.51387 Eigenvalues --- 0.51467 0.51559 0.54014 0.54048 0.55014 Eigenvalues --- 0.55021 0.55028 0.56048 0.56223 0.56382 Eigenvalues --- 0.57597 0.58339 0.58345 0.58429 0.91504 Eigenvalues --- 0.91504 0.91513 0.94226 0.97478 0.97519 Eigenvalues --- 0.97839 0.98080 RFO step: Lambda=-3.35369340D-02 EMin= 2.29974105D-03 Quartic linear search produced a step of 0.53796. Iteration 1 RMS(Cart)= 0.40117503 RMS(Int)= 0.01172102 Iteration 2 RMS(Cart)= 0.03452703 RMS(Int)= 0.00046464 Iteration 3 RMS(Cart)= 0.00041503 RMS(Int)= 0.00034970 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00034970 ITry= 1 IFail=0 DXMaxC= 2.26D+00 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 2.74534 0.00232 -0.01050 0.00934 -0.00115 2.74419 R2 1.91335 -0.00215 0.00930 -0.00616 0.00314 1.91649 R3 2.58590 -0.00284 -0.03164 0.00636 -0.02528 2.56062 R4 2.91652 -0.00004 0.00367 -0.00100 0.00267 2.91919 R5 2.91765 -0.00059 -0.00235 -0.00152 -0.00388 2.91377 R6 2.06770 -0.00006 0.00423 -0.00153 0.00270 2.07039 R7 2.32627 -0.00125 -0.00210 -0.00053 -0.00263 2.32364 R8 2.56018 -0.00077 -0.00238 -0.00117 -0.00355 2.55663 R9 3.49732 -0.00076 0.00762 -0.00496 0.00266 3.49998 R10 2.06833 -0.00011 0.00226 -0.00072 0.00153 2.06986 R11 2.07044 -0.00008 0.00387 -0.00097 0.00290 2.07334 R12 4.38883 0.00162 0.02509 0.00631 0.03140 4.42022 R13 2.75258 0.00201 -0.01242 0.00943 -0.00299 2.74959 R14 1.91566 -0.00217 0.00954 -0.00628 0.00325 1.91892 R15 2.59870 -0.00384 -0.03158 0.00489 -0.02669 2.57201 R16 2.91673 0.00206 -0.00265 0.00792 0.00527 2.92200 R17 2.91132 -0.00077 -0.00873 -0.00126 -0.00999 2.90133 R18 2.06119 0.00017 0.00507 -0.00143 0.00364 2.06483 R19 2.31334 0.00053 -0.00375 0.00179 -0.00196 2.31138 R20 2.62609 -0.00700 -0.00029 -0.01414 -0.01443 2.61166 R21 3.50095 0.00026 0.00948 -0.00109 0.00839 3.50934 R22 2.06157 0.00004 0.00482 -0.00095 0.00388 2.06544 R23 2.07043 -0.00018 0.00295 -0.00103 0.00192 2.07235 R24 4.43509 0.00213 0.03967 0.00663 0.04629 4.48139 R25 2.75206 0.00096 -0.01216 0.00515 -0.00701 2.74506 R26 1.91500 -0.00211 0.00917 -0.00607 0.00309 1.91809 R27 2.59853 -0.00322 -0.02945 0.00526 -0.02420 2.57433 R28 2.90989 0.00129 0.00468 0.00372 0.00840 2.91829 R29 2.93293 0.00120 0.00178 0.00487 0.00665 2.93958 R30 2.06341 0.00027 0.00395 -0.00039 0.00356 2.06697 R31 2.31655 0.00162 -0.00306 0.00297 -0.00009 2.31645 R32 2.60862 -0.00759 -0.00123 -0.01533 -0.01656 2.59206 R33 2.83029 -0.00171 -0.00424 -0.00523 -0.00948 2.82081 R34 2.07177 -0.00008 0.00319 -0.00084 0.00235 2.07411 R35 2.06796 0.00009 0.00251 -0.00013 0.00237 2.07033 R36 2.62196 -0.00179 0.00234 -0.00499 -0.00273 2.61923 R37 2.58607 0.00200 -0.00029 0.00488 0.00461 2.59068 R38 2.54701 0.00016 0.00117 -0.00009 0.00104 2.54805 R39 1.91442 -0.00061 0.00358 -0.00176 0.00182 1.91624 R40 2.62982 -0.00245 -0.00448 -0.00480 -0.00922 2.62061 R41 2.04067 -0.00013 0.00144 -0.00075 0.00069 2.04136 R42 2.50476 0.00026 -0.00141 0.00069 -0.00069 2.50407 R43 2.04090 -0.00015 -0.00002 -0.00046 -0.00048 2.04042 R44 3.95906 0.00151 0.01890 0.00683 0.02573 3.98479 R45 2.74490 -0.00014 -0.01444 0.00229 -0.01215 2.73275 R46 1.91350 -0.00131 0.00907 -0.00423 0.00484 1.91833 R47 2.59408 -0.00268 -0.02986 0.00641 -0.02345 2.57063 R48 2.92135 -0.00001 0.00489 -0.00118 0.00371 2.92505 R49 2.96854 -0.00554 0.00666 -0.02284 -0.01618 2.95236 R50 2.05942 0.00070 0.00517 0.00044 0.00561 2.06503 R51 2.31912 0.00038 -0.00239 0.00135 -0.00104 2.31808 R52 2.59019 -0.00673 -0.00318 -0.01332 -0.01650 2.57369 R53 2.83166 -0.00155 -0.00414 -0.00477 -0.00891 2.82274 R54 2.06620 0.00050 0.00284 0.00107 0.00391 2.07010 R55 2.07268 -0.00018 0.00320 -0.00116 0.00205 2.07473 R56 2.61667 0.00108 0.00059 0.00315 0.00371 2.62037 R57 2.58874 -0.00274 0.00167 -0.00807 -0.00639 2.58235 R58 2.55092 0.00221 0.00012 0.00586 0.00596 2.55688 R59 1.91393 -0.00047 0.00346 -0.00145 0.00201 1.91594 R60 2.63571 -0.00385 -0.00211 -0.01025 -0.01233 2.62338 R61 2.04107 -0.00001 0.00042 -0.00011 0.00031 2.04138 R62 2.50342 -0.00019 -0.00129 -0.00004 -0.00130 2.50212 R63 2.04018 -0.00012 0.00018 -0.00041 -0.00022 2.03996 R64 4.08371 -0.00268 0.01252 -0.02846 -0.01595 4.06776 R65 2.31716 0.00708 -0.00525 0.01168 0.00643 2.32359 R66 2.86052 0.00581 -0.04252 0.03037 -0.01215 2.84836 R67 2.07030 0.00033 0.00166 0.00063 0.00229 2.07259 R68 2.06789 -0.00050 0.00779 -0.00276 0.00503 2.07292 R69 2.06482 -0.00019 -0.00300 -0.00014 -0.00314 2.06167 R70 1.90716 -0.00006 -0.00039 -0.00008 -0.00048 1.90668 R71 1.91065 0.00028 0.00110 0.00046 0.00156 1.91221 R72 2.31121 0.00838 -0.00603 0.01330 0.00726 2.31848 R73 2.86166 0.00574 -0.04152 0.02976 -0.01175 2.84991 R74 2.07045 0.00032 0.00173 0.00058 0.00231 2.07276 R75 2.06803 -0.00059 0.00778 -0.00309 0.00469 2.07272 R76 2.06460 -0.00016 -0.00303 -0.00002 -0.00305 2.06155 R77 1.91133 0.00008 0.00022 0.00009 0.00031 1.91164 R78 1.90706 0.00038 -0.00020 0.00096 0.00076 1.90782 R79 2.31300 0.00679 -0.00554 0.01133 0.00579 2.31878 R80 2.85751 0.00585 -0.04350 0.03086 -0.01264 2.84487 R81 2.07029 0.00033 0.00169 0.00061 0.00230 2.07259 R82 2.06779 -0.00061 0.00779 -0.00314 0.00464 2.07243 R83 2.06444 -0.00017 -0.00290 -0.00008 -0.00299 2.06145 R84 1.90591 0.00056 -0.00027 0.00141 0.00114 1.90705 R85 1.90750 0.00037 0.00063 0.00076 0.00139 1.90889 R86 2.31589 0.00703 -0.00552 0.01162 0.00610 2.32199 R87 2.85670 0.00586 -0.04288 0.03065 -0.01222 2.84448 R88 2.07107 0.00004 0.00177 -0.00041 0.00135 2.07243 R89 2.06538 0.00057 0.00661 0.00125 0.00786 2.07324 R90 2.06529 -0.00030 -0.00263 -0.00062 -0.00325 2.06204 R91 1.90758 0.00024 -0.00036 0.00064 0.00028 1.90786 R92 1.90828 0.00060 0.00087 0.00130 0.00217 1.91046 A1 2.06428 -0.00024 0.01229 -0.00570 0.00652 2.07080 A2 2.13131 0.00102 0.00143 0.00510 0.00647 2.13778 A3 2.08729 -0.00080 -0.01385 0.00030 -0.01361 2.07368 A4 1.92250 -0.00014 0.00917 -0.00248 0.00670 1.92920 A5 1.88459 0.00057 -0.00281 0.00306 0.00016 1.88475 A6 1.87211 -0.00046 -0.01235 -0.00024 -0.01260 1.85951 A7 1.95008 -0.00015 0.00227 -0.00060 0.00164 1.95172 A8 1.91452 0.00031 0.00229 0.00119 0.00353 1.91805 A9 1.91823 -0.00014 0.00089 -0.00091 -0.00012 1.91811 A10 2.11915 -0.00040 0.00297 -0.00206 0.00089 2.12005 A11 2.01553 0.00029 -0.01099 0.00378 -0.00722 2.00831 A12 2.14842 0.00011 0.00799 -0.00166 0.00632 2.15474 A13 1.99811 -0.00067 0.00712 -0.00450 0.00261 2.00072 A14 1.86872 0.00037 -0.00588 0.00358 -0.00233 1.86638 A15 1.89952 0.00011 -0.00009 0.00089 0.00075 1.90026 A16 1.90218 0.00031 0.00337 0.00165 0.00504 1.90721 A17 1.89660 0.00050 0.00086 0.00312 0.00394 1.90054 A18 1.89653 -0.00065 -0.00604 -0.00495 -0.01102 1.88551 A19 1.72308 0.00161 0.01623 0.00345 0.01968 1.74276 A20 2.04906 0.00004 0.01177 -0.00537 0.00638 2.05544 A21 2.15787 0.00031 0.00155 0.00374 0.00528 2.16315 A22 2.07620 -0.00035 -0.01334 0.00157 -0.01178 2.06441 A23 1.85928 -0.00049 0.00034 -0.00124 -0.00111 1.85817 A24 1.91464 -0.00020 0.00641 -0.00138 0.00500 1.91965 A25 1.86940 -0.00049 -0.01564 -0.00354 -0.01928 1.85012 A26 2.01419 0.00170 0.00234 0.01085 0.01313 2.02731 A27 1.89186 -0.00091 -0.00471 -0.00753 -0.01249 1.87937 A28 1.90881 0.00022 0.00953 0.00173 0.01137 1.92019 A29 2.09515 0.00191 0.00750 0.00719 0.01425 2.10940 A30 2.03098 0.00004 -0.01982 0.00422 -0.01604 2.01495 A31 2.15098 -0.00201 0.00983 -0.01113 -0.00173 2.14925 A32 1.95953 -0.00023 -0.01048 0.00138 -0.00908 1.95045 A33 1.87794 0.00027 -0.00120 0.00398 0.00283 1.88076 A34 1.91844 0.00020 0.00454 -0.00115 0.00339 1.92182 A35 1.89942 0.00070 0.01144 0.00662 0.01808 1.91750 A36 1.92034 -0.00021 0.00250 -0.00449 -0.00199 1.91835 A37 1.88618 -0.00075 -0.00679 -0.00638 -0.01318 1.87300 A38 1.83320 0.00111 0.00830 0.00346 0.01176 1.84496 A39 2.07529 0.00036 0.01430 -0.00278 0.01151 2.08680 A40 2.12069 0.00030 -0.00015 0.00174 0.00158 2.12227 A41 2.08720 -0.00065 -0.01416 0.00103 -0.01314 2.07406 A42 1.95684 0.00120 0.01231 0.01031 0.02245 1.97929 A43 1.89989 -0.00108 0.00092 -0.00120 -0.00077 1.89912 A44 1.88621 0.00019 -0.00782 -0.00011 -0.00774 1.87847 A45 1.91055 0.00190 0.00007 0.01706 0.01682 1.92737 A46 1.88013 -0.00203 -0.00824 -0.02041 -0.02845 1.85168 A47 1.93032 -0.00020 0.00275 -0.00621 -0.00339 1.92693 A48 2.11228 0.00044 0.00319 0.00154 0.00455 2.11683 A49 2.01605 -0.00017 -0.00879 0.00128 -0.00770 2.00835 A50 2.15257 -0.00028 0.00455 -0.00217 0.00220 2.15477 A51 1.97948 -0.00000 0.01261 -0.00178 0.01073 1.99022 A52 1.89116 -0.00138 -0.00329 -0.01224 -0.01570 1.87546 A53 1.89091 0.00137 -0.00529 0.01473 0.00935 1.90025 A54 1.91875 0.00129 0.00442 0.00788 0.01232 1.93107 A55 1.88856 -0.00054 -0.00073 -0.00170 -0.00248 1.88608 A56 1.89315 -0.00076 -0.00849 -0.00702 -0.01554 1.87761 A57 2.16026 -0.00128 0.00465 -0.00726 -0.00266 2.15760 A58 2.29498 0.00057 -0.00339 0.00321 -0.00021 2.29477 A59 1.82776 0.00070 -0.00129 0.00378 0.00242 1.83017 A60 1.89887 -0.00074 0.00277 -0.00422 -0.00164 1.89723 A61 2.20748 0.00002 0.00186 -0.00085 0.00096 2.20843 A62 2.17682 0.00072 -0.00463 0.00521 0.00053 2.17735 A63 1.91944 -0.00066 -0.00203 -0.00242 -0.00465 1.91479 A64 2.23987 0.00177 0.01689 0.00634 0.02285 2.26272 A65 2.12376 -0.00114 -0.01491 -0.00441 -0.01954 2.10422 A66 1.92893 0.00036 -0.00645 0.00360 -0.00286 1.92608 A67 2.16032 -0.00061 -0.00113 -0.00350 -0.00463 2.15569 A68 2.19393 0.00026 0.00758 -0.00010 0.00748 2.20142 A69 1.84974 0.00034 0.00699 -0.00076 0.00619 1.85593 A70 1.98582 0.01174 0.03536 0.04397 0.07873 2.06455 A71 2.42804 -0.01246 -0.04239 -0.04942 -0.09148 2.33656 A72 2.08954 -0.00155 0.02206 -0.01614 0.00586 2.09541 A73 2.11368 0.00342 -0.00798 0.02186 0.01382 2.12750 A74 2.07985 -0.00186 -0.01412 -0.00539 -0.01957 2.06028 A75 1.99223 0.00303 0.01954 0.01615 0.03534 2.02757 A76 1.94201 -0.00595 0.01883 -0.04298 -0.02522 1.91679 A77 1.84527 0.00166 -0.01873 0.01642 -0.00190 1.84337 A78 1.92049 0.00344 0.00219 0.01920 0.02053 1.94102 A79 1.83134 -0.00269 -0.02362 -0.00729 -0.03056 1.80079 A80 1.92752 0.00062 -0.00072 0.00035 -0.00029 1.92723 A81 2.08277 0.00116 -0.00264 0.00590 0.00325 2.08602 A82 2.05143 -0.00157 -0.00393 -0.00581 -0.00975 2.04167 A83 2.14892 0.00041 0.00654 -0.00003 0.00651 2.15543 A84 1.98693 -0.00079 0.01241 -0.00587 0.00594 1.99288 A85 1.91593 -0.00197 0.00470 -0.02945 -0.02475 1.89118 A86 1.90402 0.00188 -0.00318 0.02571 0.02188 1.92589 A87 1.86733 0.00034 -0.00738 -0.00689 -0.01438 1.85295 A88 1.91093 0.00136 0.00508 0.02207 0.02653 1.93746 A89 1.87537 -0.00090 -0.01281 -0.00651 -0.01900 1.85636 A90 2.16307 0.00524 0.00314 0.02353 0.02667 2.18974 A91 2.29430 -0.00526 -0.00302 -0.02309 -0.02610 2.26820 A92 1.82581 0.00002 -0.00012 -0.00044 -0.00064 1.82517 A93 1.89614 -0.00046 0.00063 0.00086 0.00138 1.89752 A94 2.20792 0.00033 0.00345 -0.00077 0.00269 2.21061 A95 2.17908 0.00014 -0.00410 0.00004 -0.00403 2.17505 A96 1.92634 0.00080 -0.00190 0.00155 -0.00047 1.92587 A97 2.22029 0.00092 0.01257 0.00477 0.01718 2.23748 A98 2.13648 -0.00174 -0.01069 -0.00659 -0.01735 2.11913 A99 1.93828 -0.00236 -0.00203 -0.00879 -0.01099 1.92729 A100 2.14796 0.00082 -0.00453 0.00347 -0.00120 2.14676 A101 2.19694 0.00154 0.00656 0.00546 0.01185 2.20879 A102 1.83796 0.00202 0.00331 0.00740 0.01053 1.84849 A103 1.87338 0.00515 0.03957 0.01233 0.05159 1.92497 A104 2.56583 -0.00727 -0.04387 -0.02062 -0.06429 2.50154 A105 1.98335 0.00106 0.01630 0.02280 0.03877 2.02212 A106 1.94970 0.00157 -0.00909 0.00301 -0.00877 1.94093 A107 1.85042 -0.00190 -0.00682 -0.01777 -0.02735 1.82307 A108 1.93042 0.00095 0.00290 0.00645 0.01066 1.94108 A109 1.95487 0.00644 0.01506 0.04025 0.05510 2.00997 A110 1.78380 -0.00907 -0.02147 -0.06348 -0.08566 1.69814 A111 2.14777 -0.00624 0.03713 -0.02393 0.01320 2.16097 A112 1.97067 0.01041 0.00496 0.04234 0.04730 2.01797 A113 2.16457 -0.00417 -0.04207 -0.01846 -0.06053 2.10405 A114 1.90619 0.00088 0.00146 0.00304 0.00444 1.91063 A115 1.93353 0.00430 -0.01038 0.03274 0.02232 1.95585 A116 1.91383 -0.00058 -0.00522 -0.00755 -0.01278 1.90105 A117 1.90543 -0.00254 -0.00231 -0.01472 -0.01711 1.88832 A118 1.89327 -0.00084 0.00170 -0.00605 -0.00436 1.88891 A119 1.91109 -0.00132 0.01507 -0.00824 0.00684 1.91793 A120 2.13448 0.00027 0.00727 -0.00035 0.00691 2.14139 A121 2.08111 0.00037 -0.00077 0.00260 0.00182 2.08293 A122 2.06755 -0.00064 -0.00651 -0.00229 -0.00881 2.05874 A123 2.15909 -0.00578 0.03423 -0.02010 0.01413 2.17322 A124 1.96149 0.01024 0.00551 0.04080 0.04631 2.00781 A125 2.16257 -0.00446 -0.03970 -0.02075 -0.06046 2.10211 A126 1.90592 0.00092 0.00150 0.00329 0.00474 1.91066 A127 1.93591 0.00419 -0.00939 0.03160 0.02218 1.95809 A128 1.91183 -0.00054 -0.00599 -0.00705 -0.01304 1.89880 A129 1.90501 -0.00251 -0.00252 -0.01452 -0.01712 1.88789 A130 1.89357 -0.00086 0.00166 -0.00607 -0.00442 1.88915 A131 1.91106 -0.00129 0.01502 -0.00803 0.00700 1.91807 A132 2.09575 0.00061 -0.00302 0.00441 0.00090 2.09665 A133 2.10172 -0.00020 0.00431 -0.00231 0.00151 2.10323 A134 2.08569 -0.00043 -0.00130 -0.00245 -0.00424 2.08145 A135 2.14146 -0.00671 0.03681 -0.02618 0.01063 2.15208 A136 1.97059 0.01074 0.00382 0.04436 0.04818 2.01878 A137 2.17096 -0.00404 -0.04062 -0.01826 -0.05888 2.11208 A138 1.90551 0.00093 0.00104 0.00343 0.00441 1.90992 A139 1.93348 0.00430 -0.01060 0.03275 0.02211 1.95559 A140 1.91180 -0.00048 -0.00537 -0.00689 -0.01227 1.89954 A141 1.90623 -0.00257 -0.00209 -0.01500 -0.01717 1.88906 A142 1.89408 -0.00092 0.00191 -0.00658 -0.00468 1.88939 A143 1.91227 -0.00136 0.01543 -0.00847 0.00696 1.91922 A144 2.11930 0.00059 0.00372 0.00239 0.00580 2.12510 A145 2.09618 -0.00046 0.00100 -0.00331 -0.00261 2.09357 A146 2.06749 -0.00016 -0.00484 0.00028 -0.00487 2.06262 A147 2.14039 -0.00429 0.03211 -0.01268 0.01941 2.15980 A148 1.97534 0.00783 0.00937 0.02878 0.03813 2.01347 A149 2.16722 -0.00353 -0.04150 -0.01582 -0.05735 2.10987 A150 1.90429 0.00108 0.00093 0.00461 0.00550 1.90978 A151 1.92935 0.00445 -0.01123 0.03349 0.02221 1.95156 A152 1.91000 -0.00059 -0.00664 -0.00657 -0.01322 1.89678 A153 1.91638 -0.00288 0.00094 -0.01919 -0.01832 1.89805 A154 1.89278 -0.00084 0.00105 -0.00529 -0.00425 1.88853 A155 1.91064 -0.00131 0.01523 -0.00774 0.00748 1.91813 A156 2.13941 0.00068 0.00908 0.00171 0.01059 2.15001 A157 2.08649 -0.00045 -0.00123 -0.00260 -0.00402 2.08247 A158 2.05698 -0.00027 -0.00801 0.00039 -0.00781 2.04917 D1 1.65300 -0.00046 -0.00282 -0.00797 -0.01084 1.64216 D2 -0.48080 -0.00055 -0.00942 -0.00766 -0.01712 -0.49792 D3 -2.54736 -0.00044 -0.00213 -0.00808 -0.01037 -2.55773 D4 -1.46204 0.00020 0.00446 0.00496 0.00954 -1.45250 D5 2.68734 0.00011 -0.00214 0.00527 0.00326 2.69060 D6 0.62078 0.00022 0.00516 0.00485 0.01001 0.63079 D7 0.00111 -0.00032 -0.00499 -0.00379 -0.00868 -0.00757 D8 3.12321 -0.00044 -0.00468 -0.00633 -0.01087 3.11234 D9 -3.11360 0.00034 0.00219 0.00939 0.01143 -3.10216 D10 0.00851 0.00022 0.00250 0.00684 0.00924 0.01775 D11 -0.74292 -0.00104 -0.01992 -0.01592 -0.03584 -0.77876 D12 2.41120 -0.00113 -0.01419 -0.02055 -0.03476 2.37644 D13 1.35172 -0.00051 -0.01591 -0.01413 -0.03001 1.32171 D14 -1.77734 -0.00060 -0.01019 -0.01876 -0.02893 -1.80627 D15 -2.79974 -0.00058 -0.01171 -0.01486 -0.02658 -2.82632 D16 0.35438 -0.00067 -0.00599 -0.01949 -0.02550 0.32888 D17 3.11342 0.00071 0.01760 0.01252 0.03012 -3.13964 D18 -1.05937 0.00095 0.02219 0.01432 0.03649 -1.02288 D19 0.98765 0.00044 0.01175 0.01090 0.02266 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2.75729 -0.00088 -0.00195 -0.00397 -0.00601 2.75129 D76 0.66000 -0.00012 -0.00120 0.00425 0.00297 0.66297 D77 0.01625 0.00015 0.00091 0.00523 0.00609 0.02235 D78 3.13866 -0.00005 0.00077 0.00109 0.00177 3.14043 D79 -3.12692 -0.00010 -0.00239 -0.00031 -0.00261 -3.12953 D80 -0.00451 -0.00030 -0.00253 -0.00444 -0.00693 -0.01145 D81 2.44215 0.00000 0.01070 -0.00645 0.00401 2.44616 D82 -0.76986 -0.00010 -0.01241 0.00354 -0.00909 -0.77895 D83 -1.73078 0.00072 0.01979 0.01049 0.03045 -1.70032 D84 1.34040 0.00062 -0.00332 0.02048 0.01736 1.35775 D85 0.36907 0.00036 0.01819 0.00067 0.01889 0.38796 D86 -2.84294 0.00027 -0.00491 0.01066 0.00579 -2.83715 D87 -3.10186 0.00059 0.01107 0.00175 0.01285 -3.08901 D88 -0.96633 0.00123 0.02259 0.00178 0.02431 -0.94202 D89 1.08431 0.00033 0.00762 -0.00519 0.00243 1.08673 D90 1.03687 -0.00140 -0.00470 -0.02107 -0.02572 1.01115 D91 -3.11079 -0.00076 0.00683 -0.02104 -0.01426 -3.12505 D92 -1.06015 -0.00166 -0.00814 -0.02801 -0.03615 -1.09630 D93 -1.03206 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-0.00663 0.52887 D201 2.64705 0.00066 -0.00064 0.00833 0.00775 2.65480 D202 1.56838 -0.00040 0.00307 -0.00728 -0.00430 1.56408 D203 -2.61464 -0.00030 -0.00507 -0.00335 -0.00844 -2.62308 D204 -0.50308 0.00042 0.00369 0.00231 0.00593 -0.49715 D205 -1.55925 -0.00018 0.00063 -0.00247 -0.00188 -1.56113 D206 0.54064 -0.00009 -0.00803 0.00162 -0.00639 0.53425 D207 2.65212 0.00066 0.00087 0.00755 0.00840 2.66052 D208 1.56278 -0.00041 0.00154 -0.00677 -0.00524 1.55754 D209 -2.62052 -0.00031 -0.00712 -0.00268 -0.00975 -2.63027 D210 -0.50904 0.00044 0.00178 0.00325 0.00504 -0.50400 D211 -1.55465 -0.00018 0.00234 -0.00507 -0.00264 -1.55729 D212 0.55442 -0.00026 -0.00302 -0.00487 -0.00774 0.54669 D213 2.66008 0.00055 0.00443 0.00246 0.00701 2.66708 D214 1.56397 0.00018 0.00187 0.00838 0.01011 1.57407 D215 -2.61014 0.00010 -0.00349 0.00859 0.00501 -2.60513 D216 -0.50449 0.00091 0.00396 0.01591 0.01975 -0.48474 Item Value Threshold Converged? Maximum Force 0.012461 0.000450 NO RMS Force 0.002690 0.000300 NO Maximum Displacement 2.255390 0.001800 NO RMS Displacement 0.420380 0.001200 NO Predicted change in Energy=-3.148414D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:17:29 2025, MaxMem= 4026531840 cpu: 2.6 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.823389 3.321069 -0.817330 2 6 0 2.595630 3.196684 -1.582780 3 6 0 2.536256 4.271968 -2.690276 4 8 0 2.837863 5.442586 -2.465243 5 6 0 1.410159 3.315752 -0.604037 6 16 0 -0.259574 3.178284 -1.393593 7 1 0 3.810935 3.868913 0.036035 8 1 0 2.608586 2.197974 -2.033073 9 1 0 1.526630 2.517438 0.136812 10 1 0 1.477418 4.277524 -0.080354 11 7 0 -2.495029 9.658846 0.844808 12 6 0 -1.945286 8.524622 1.571718 13 6 0 -0.650890 9.026247 2.252765 14 8 0 -0.691242 9.595566 3.334564 15 6 0 -1.792086 7.321951 0.629744 16 16 0 -0.853700 5.934626 1.431894 17 1 0 -2.058560 9.912650 -0.036222 18 1 0 -2.666478 8.293380 2.359321 19 1 0 -2.794502 6.982904 0.356201 20 1 0 -1.287746 7.628682 -0.294473 21 7 0 -3.231775 -3.379770 2.091500 22 6 0 -3.380012 -1.945930 1.911946 23 6 0 -3.702996 -1.540005 0.457386 24 8 0 -4.508964 -0.650502 0.208746 25 6 0 -2.079626 -1.242710 2.395926 26 6 0 -2.133417 0.247524 2.328939 27 7 0 -2.893594 1.027354 3.186317 28 6 0 -1.550229 1.139370 1.466414 29 6 0 -2.784022 2.317269 2.809210 30 7 0 -1.976754 2.424936 1.763930 31 1 0 -2.302534 -3.782996 2.156035 32 1 0 -4.234582 -1.623346 2.513638 33 1 0 -1.887355 -1.577156 3.423469 34 1 0 -1.242073 -1.580636 1.775773 35 1 0 -3.458186 0.697689 3.961436 36 1 0 -0.896653 0.958273 0.625605 37 1 0 -3.294092 3.128983 3.305992 38 7 0 -6.795008 0.156613 -0.687921 39 6 0 -7.188441 1.286671 -1.499959 40 6 0 -8.397803 1.063764 -2.439993 41 8 0 -9.189916 1.980193 -2.633490 42 6 0 -5.952855 1.829050 -2.287362 43 6 0 -5.175912 2.877333 -1.560248 44 7 0 -5.681984 4.088191 -1.112490 45 6 0 -3.865845 2.887386 -1.171660 46 6 0 -4.696734 4.761425 -0.474710 47 7 0 -3.577715 4.053652 -0.475967 48 1 0 -6.061828 -0.468497 -1.007591 49 1 0 -7.554061 2.040205 -0.798071 50 1 0 -5.259575 0.997924 -2.456491 51 1 0 -6.258684 2.183659 -3.280390 52 1 0 -6.628412 4.430834 -1.234165 53 1 0 -3.120268 2.119170 -1.316250 54 1 0 -4.845892 5.727547 -0.016799 55 30 0 -1.597344 3.953375 0.361657 56 6 0 4.995014 2.777898 -1.227635 57 8 0 5.123465 2.132603 -2.266377 58 6 0 6.181026 3.034856 -0.333616 59 1 0 6.677055 3.963132 -0.642087 60 1 0 5.889312 3.135879 0.718989 61 1 0 6.892029 2.214854 -0.444669 62 7 0 2.117166 3.828600 -3.897815 63 1 0 1.925259 2.855820 -4.084622 64 1 0 1.972718 4.493046 -4.647205 65 6 0 -3.540291 10.410245 1.286715 66 8 0 -4.153903 10.203084 2.328738 67 6 0 -3.913334 11.570141 0.397970 68 1 0 -3.344664 12.458654 0.698402 69 1 0 -3.699110 11.368089 -0.658598 70 1 0 -4.975158 11.784538 0.527106 71 7 0 0.494407 8.945931 1.483448 72 1 0 0.653552 8.140634 0.892265 73 1 0 1.205758 9.659473 1.547300 74 6 0 -4.313185 -4.202574 2.188194 75 8 0 -5.471400 -3.805141 2.109259 76 6 0 -4.005655 -5.664938 2.370583 77 1 0 -3.916490 -6.144317 1.388164 78 1 0 -3.067604 -5.823409 2.916166 79 1 0 -4.831911 -6.134460 2.906170 80 7 0 -2.952920 -2.170804 -0.502263 81 1 0 -2.585625 -3.100432 -0.363339 82 1 0 -2.804426 -1.728163 -1.398035 83 6 0 -7.379332 -0.103990 0.512543 84 8 0 -8.283236 0.575287 0.993533 85 6 0 -6.853065 -1.314146 1.236624 86 1 0 -7.423145 -2.199310 0.929697 87 1 0 -5.790953 -1.487192 1.023028 88 1 0 -6.997722 -1.170313 2.308572 89 7 0 -8.524122 -0.170244 -3.002256 90 1 0 -7.762687 -0.830400 -3.063037 91 1 0 -9.402448 -0.432319 -3.428779 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0501724 0.0302459 0.0231569 Leave Link 202 at Sat Jan 4 23:17:30 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7446.3552055309 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6819 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.21D-11 GePol: Maximum weight of points = 0.21396 GePol: Number of points with low weight = 436 GePol: Fraction of low-weight points (<1% of avg) = 6.39% GePol: Cavity surface area = 874.755 Ang**2 GePol: Cavity volume = 975.591 Ang**3 Leave Link 301 at Sat Jan 4 23:17:30 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 26437 LenP2D= 80674. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.09D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 772 775 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:17:31 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:17:31 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.023739 0.029340 -0.006854 Rot= 0.999999 0.000254 -0.000049 -0.001595 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.33346735997 Leave Link 401 at Sat Jan 4 23:17:33 2025, MaxMem= 4026531840 cpu: 65.4 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139496283. Iteration 1 A*A^-1 deviation from unit magnitude is 1.30D-14 for 3135. Iteration 1 A*A^-1 deviation from orthogonality is 4.68D-15 for 4735 1704. Iteration 1 A^-1*A deviation from unit magnitude is 1.30D-14 for 3135. Iteration 1 A^-1*A deviation from orthogonality is 4.63D-15 for 6301 565. E= -3298.39957082451 DIIS: error= 7.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.39957082451 IErMin= 1 ErrMin= 7.09D-03 ErrMax= 7.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01 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= 0.770 Goal= None Shift= 0.000 GapD= 0.770 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.54D-04 MaxDP=5.19D-02 OVMax= 6.60D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.54D-04 CP: 9.98D-01 E= -3298.60268037468 Delta-E= -0.203109550170 Rises=F Damp=F DIIS: error= 9.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.60268037468 IErMin= 2 ErrMin= 9.42D-04 ErrMax= 9.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-03 BMatP= 1.23D-01 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.42D-03 Coeff-Com: -0.432D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.428D-01 0.104D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=1.43D-02 DE=-2.03D-01 OVMax= 1.46D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.35D-04 CP: 9.98D-01 1.06D+00 E= -3298.60137682979 Delta-E= 0.001303544894 Rises=F Damp=F DIIS: error= 1.86D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.60268037468 IErMin= 2 ErrMin= 9.42D-04 ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-03 BMatP= 2.61D-03 IDIUse=3 WtCom= 1.88D-01 WtEn= 8.12D-01 Coeff-Com: -0.440D-01 0.656D+00 0.388D+00 Coeff-En: 0.000D+00 0.599D+00 0.401D+00 Coeff: -0.829D-02 0.609D+00 0.399D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=9.34D-05 MaxDP=1.21D-02 DE= 1.30D-03 OVMax= 1.23D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.45D-05 CP: 9.98D-01 1.08D+00 4.00D-01 E= -3298.60575014941 Delta-E= -0.004373319625 Rises=F Damp=F DIIS: error= 4.32D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.60575014941 IErMin= 4 ErrMin= 4.32D-04 ErrMax= 4.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-04 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03 Coeff-Com: -0.162D-01 0.197D+00 0.228D+00 0.590D+00 Coeff-En: 0.000D+00 0.000D+00 0.452D-02 0.995D+00 Coeff: -0.161D-01 0.197D+00 0.227D+00 0.592D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=2.80D-03 DE=-4.37D-03 OVMax= 3.16D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 9.98D-01 1.08D+00 5.13D-01 7.51D-01 E= -3298.60599152832 Delta-E= -0.000241378903 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.60599152832 IErMin= 5 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 3.26D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.288D-02 0.197D-01 0.746D-01 0.329D+00 0.579D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.288D-02 0.197D-01 0.745D-01 0.329D+00 0.580D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.15D-06 MaxDP=8.05D-04 DE=-2.41D-04 OVMax= 8.09D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.78D-06 CP: 9.98D-01 1.08D+00 5.14D-01 8.22D-01 7.53D-01 E= -3298.60601443706 Delta-E= -0.000022908740 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.60601443706 IErMin= 6 ErrMin= 2.95D-05 ErrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 2.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-03-0.104D-01 0.118D-01 0.911D-01 0.253D+00 0.654D+00 Coeff: 0.190D-03-0.104D-01 0.118D-01 0.911D-01 0.253D+00 0.654D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.43D-04 DE=-2.29D-05 OVMax= 4.20D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.51D-06 CP: 9.98D-01 1.08D+00 5.18D-01 8.33D-01 7.78D-01 CP: 7.59D-01 E= -3298.60601552145 Delta-E= -0.000001084398 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.60601552145 IErMin= 7 ErrMin= 1.62D-05 ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-07 BMatP= 1.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-03-0.837D-02-0.117D-02 0.177D-01 0.850D-01 0.389D+00 Coeff-Com: 0.517D+00 Coeff: 0.411D-03-0.837D-02-0.117D-02 0.177D-01 0.850D-01 0.389D+00 Coeff: 0.517D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=8.20D-07 MaxDP=9.58D-05 DE=-1.08D-06 OVMax= 1.54D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.30D-07 CP: 9.98D-01 1.08D+00 5.18D-01 8.36D-01 7.86D-01 CP: 8.18D-01 6.36D-01 E= -3298.60601582116 Delta-E= -0.000000299709 Rises=F Damp=F DIIS: error= 7.35D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.60601582116 IErMin= 8 ErrMin= 7.35D-06 ErrMax= 7.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 3.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.411D-02-0.173D-02 0.253D-02 0.278D-01 0.173D+00 Coeff-Com: 0.301D+00 0.501D+00 Coeff: 0.234D-03-0.411D-02-0.173D-02 0.253D-02 0.278D-01 0.173D+00 Coeff: 0.301D+00 0.501D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=3.22D-05 DE=-3.00D-07 OVMax= 3.88D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.05D-07 CP: 9.98D-01 1.08D+00 5.18D-01 8.36D-01 7.90D-01 CP: 8.28D-01 7.02D-01 7.38D-01 E= -3298.60601584796 Delta-E= -0.000000026801 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.60601584796 IErMin= 9 ErrMin= 2.19D-06 ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-09 BMatP= 3.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-04-0.198D-03-0.598D-03-0.265D-02-0.484D-02 0.225D-02 Coeff-Com: 0.381D-01 0.271D+00 0.697D+00 Coeff: 0.268D-04-0.198D-03-0.598D-03-0.265D-02-0.484D-02 0.225D-02 Coeff: 0.381D-01 0.271D+00 0.697D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=9.34D-08 MaxDP=1.21D-05 DE=-2.68D-08 OVMax= 2.38D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.46D-08 CP: 9.98D-01 1.08D+00 5.18D-01 8.36D-01 7.91D-01 CP: 8.36D-01 7.13D-01 8.36D-01 8.15D-01 E= -3298.60601585181 Delta-E= -0.000000003844 Rises=F Damp=F DIIS: error= 4.77D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.60601585181 IErMin=10 ErrMin= 4.77D-07 ErrMax= 4.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 4.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-05 0.180D-03-0.173D-03-0.145D-02-0.420D-02-0.107D-01 Coeff-Com: -0.200D-02 0.942D-01 0.327D+00 0.597D+00 Coeff: -0.261D-05 0.180D-03-0.173D-03-0.145D-02-0.420D-02-0.107D-01 Coeff: -0.200D-02 0.942D-01 0.327D+00 0.597D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=2.22D-06 DE=-3.84D-09 OVMax= 4.78D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 9.98D-01 1.08D+00 5.18D-01 8.36D-01 7.91D-01 CP: 8.36D-01 7.17D-01 8.51D-01 8.56D-01 7.68D-01 E= -3298.60601585214 Delta-E= -0.000000000335 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.60601585214 IErMin=11 ErrMin= 2.43D-07 ErrMax= 2.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-11 BMatP= 2.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-05 0.121D-03-0.318D-04-0.528D-03-0.183D-02-0.624D-02 Coeff-Com: -0.517D-02 0.238D-01 0.112D+00 0.370D+00 0.508D+00 Coeff: -0.412D-05 0.121D-03-0.318D-04-0.528D-03-0.183D-02-0.624D-02 Coeff: -0.517D-02 0.238D-01 0.112D+00 0.370D+00 0.508D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.16D-06 DE=-3.35D-10 OVMax= 1.86D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.89D-09 CP: 9.98D-01 1.08D+00 5.18D-01 8.36D-01 7.91D-01 CP: 8.36D-01 7.18D-01 8.56D-01 8.60D-01 8.00D-01 CP: 6.46D-01 E= -3298.60601585195 Delta-E= 0.000000000196 Rises=F Damp=F DIIS: error= 7.24D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3298.60601585214 IErMin=12 ErrMin= 7.24D-08 ErrMax= 7.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-12 BMatP= 7.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-05 0.458D-04 0.406D-05-0.113D-03-0.499D-03-0.219D-02 Coeff-Com: -0.274D-02 0.645D-03 0.191D-01 0.128D+00 0.282D+00 0.575D+00 Coeff: -0.205D-05 0.458D-04 0.406D-05-0.113D-03-0.499D-03-0.219D-02 Coeff: -0.274D-02 0.645D-03 0.191D-01 0.128D+00 0.282D+00 0.575D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=3.87D-09 MaxDP=3.50D-07 DE= 1.96D-10 OVMax= 6.78D-07 Error on total polarization charges = 0.01228 SCF Done: E(RB3LYP) = -3298.60601585 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0282 KE= 3.208115848103D+03 PE=-2.266108666718D+04 EE= 8.708009597695D+03 Leave Link 502 at Sat Jan 4 23:18:57 2025, MaxMem= 4026531840 cpu: 1900.0 elap: 83.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:18:57 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= 42778 NPrTT= 267116 LenC2= 26437 LenP2D= 80674. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 284 Leave Link 701 at Sat Jan 4 23:19:00 2025, MaxMem= 4026531840 cpu: 69.5 elap: 2.9 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:19:00 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:19:12 2025, MaxMem= 4026531840 cpu: 283.9 elap: 11.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.54032706D-01-8.81106897D+00-1.62638115D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001998099 0.000817720 0.003079415 2 6 -0.002116319 -0.001198109 -0.001395125 3 6 -0.000192365 -0.001973959 0.001563407 4 8 -0.001461579 0.000752171 0.000394147 5 6 -0.000756125 0.000042260 0.001044741 6 16 0.000495553 -0.001415348 0.000930178 7 1 -0.000593680 -0.000548162 -0.003243502 8 1 -0.001505431 0.001311364 -0.000594384 9 1 -0.000195345 0.001020491 0.000325154 10 1 -0.000097746 -0.000469631 -0.001033890 11 7 0.000689768 -0.000348412 -0.004409192 12 6 0.001416479 -0.007117760 0.003645157 13 6 0.010457906 -0.001606960 -0.007611017 14 8 -0.001209065 0.006909036 0.001070969 15 6 -0.000786273 -0.002444376 0.000268171 16 16 -0.003191469 -0.002980599 0.000744635 17 1 -0.000300340 -0.000494957 0.003410394 18 1 0.002104163 -0.000007125 0.000711832 19 1 0.000591919 0.000717308 -0.000856752 20 1 0.000267595 -0.000542006 0.000482142 21 7 0.004143730 0.001439227 -0.002482389 22 6 -0.002989111 -0.001537453 0.001073394 23 6 0.025157971 -0.013021781 -0.009907830 24 8 0.032064213 0.012634424 -0.007890417 25 6 -0.000787584 -0.000283707 -0.000175163 26 6 0.001465083 0.000427783 0.001532281 27 7 -0.002471517 -0.001224683 -0.000055793 28 6 -0.004440330 0.000934027 -0.000176085 29 6 -0.000072615 0.003492336 0.000144180 30 7 0.004330232 -0.004107645 -0.004198485 31 1 -0.002320513 0.002154060 0.000751128 32 1 0.001790856 0.000291558 0.000538799 33 1 -0.000245938 -0.000031145 -0.000647551 34 1 -0.000331667 -0.000178702 0.000665470 35 1 0.001165910 0.000075291 -0.001074217 36 1 0.000119153 -0.000814968 0.000543175 37 1 0.000348744 0.000219722 -0.000040765 38 7 -0.011404362 -0.000643014 -0.009385384 39 6 0.003918583 0.003567924 -0.001722647 40 6 0.004304226 -0.007706202 -0.000562078 41 8 -0.004518163 0.000698074 0.001391742 42 6 -0.001772833 -0.000998993 -0.000726856 43 6 -0.001102914 0.001264761 -0.000238087 44 7 -0.001749743 0.000267700 -0.001002079 45 6 -0.000420876 -0.000101414 0.003837071 46 6 -0.000106435 -0.000179106 0.003104425 47 7 0.005812525 -0.006965639 -0.005339474 48 1 -0.000091175 0.006014327 0.003734798 49 1 -0.000730774 0.001631636 -0.001995395 50 1 -0.001029124 0.000215876 -0.002903216 51 1 -0.001198701 0.001763049 0.001876485 52 1 0.001306839 -0.000879621 -0.000482304 53 1 -0.000386168 0.000097230 -0.000164516 54 1 0.000506686 0.000067118 -0.000020097 55 30 -0.000480862 0.012486101 0.003087341 56 6 0.007615565 -0.000502079 0.000704065 57 8 -0.006428696 -0.002787584 -0.007601433 58 6 0.001752984 0.003182307 0.007811242 59 1 0.000198050 -0.000115804 0.000314318 60 1 0.002350995 0.000152656 -0.000843566 61 1 0.000345872 -0.000274415 0.000525769 62 7 0.001581101 0.001437211 -0.001902891 63 1 -0.001421409 -0.000072455 0.000910611 64 1 0.001002965 -0.000229540 -0.000145077 65 6 -0.003443106 0.004703128 -0.002427963 66 8 0.000325962 -0.007001551 0.008502203 67 6 0.001829482 0.003236947 -0.007356741 68 1 -0.000196807 0.000072698 -0.000320826 69 1 -0.000936233 0.001981841 0.000820909 70 1 -0.000404307 0.000256314 -0.000626556 71 7 -0.012546540 0.001491640 0.000715591 72 1 -0.001048260 0.004093257 -0.004146607 73 1 0.004749776 -0.004721194 0.007939041 74 6 -0.002432367 -0.007345884 0.000544609 75 8 -0.001962438 0.006016611 -0.000204927 76 6 0.006588992 -0.005138227 0.001513194 77 1 0.000124907 -0.000262133 0.000279417 78 1 -0.001509488 -0.001829020 -0.000773685 79 1 0.000149994 -0.000496896 0.000456911 80 7 -0.006117238 0.006401001 0.009419829 81 1 0.005338510 0.001623833 0.002848377 82 1 -0.007366674 -0.002895093 -0.003444001 83 6 0.004296017 -0.009805925 0.004874792 84 8 -0.008768061 0.013214801 -0.002184275 85 6 -0.000633182 -0.008397689 0.000899003 86 1 -0.000973213 -0.000194491 0.001060164 87 1 -0.028763240 -0.001469872 0.007647735 88 1 -0.001898899 -0.000479857 0.001167050 89 7 -0.001492220 0.003200152 0.002815888 90 1 -0.000941786 -0.001441544 0.006255697 91 1 0.001630101 0.002905761 -0.005663810 ------------------------------------------------------------------- Cartesian Forces: Max 0.032064213 RMS 0.004757300 Leave Link 716 at Sat Jan 4 23:19:12 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.165015937 RMS 0.027213931 Search for a local minimum. Step number 7 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27214D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.11D-03 DEPred=-3.15D-02 R= 1.31D-01 Trust test= 1.31D-01 RLast= 9.70D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00231 0.00234 0.00304 0.00320 Eigenvalues --- 0.00361 0.00364 0.00370 0.00384 0.00408 Eigenvalues --- 0.00417 0.00486 0.00488 0.00501 0.00504 Eigenvalues --- 0.00572 0.00660 0.00660 0.00660 0.00661 Eigenvalues --- 0.00729 0.01180 0.01197 0.01208 0.01229 Eigenvalues --- 0.01244 0.01307 0.01318 0.01328 0.01336 Eigenvalues --- 0.01418 0.01441 0.01451 0.01452 0.01459 Eigenvalues --- 0.01493 0.01527 0.01948 0.02062 0.02088 Eigenvalues --- 0.02104 0.02129 0.02174 0.02204 0.02264 Eigenvalues --- 0.02336 0.02353 0.02353 0.02354 0.02355 Eigenvalues --- 0.02365 0.02368 0.02376 0.02478 0.02483 Eigenvalues --- 0.02536 0.02551 0.02552 0.02552 0.02798 Eigenvalues --- 0.02800 0.03242 0.03871 0.04037 0.04047 Eigenvalues --- 0.04310 0.04463 0.04533 0.04682 0.04791 Eigenvalues --- 0.05089 0.05182 0.05256 0.05405 0.05493 Eigenvalues --- 0.05836 0.05902 0.05976 0.06253 0.06361 Eigenvalues --- 0.06478 0.06962 0.07128 0.07141 0.07148 Eigenvalues --- 0.07175 0.07513 0.07534 0.07540 0.07560 Eigenvalues --- 0.07793 0.09181 0.09537 0.09689 0.10305 Eigenvalues --- 0.10799 0.11143 0.11440 0.12138 0.12213 Eigenvalues --- 0.12962 0.13026 0.13451 0.13715 0.13962 Eigenvalues --- 0.14062 0.15629 0.15970 0.15988 0.15991 Eigenvalues --- 0.15993 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16013 0.16064 0.16345 Eigenvalues --- 0.17002 0.17038 0.17330 0.17658 0.17934 Eigenvalues --- 0.18294 0.18348 0.18545 0.18877 0.19609 Eigenvalues --- 0.21274 0.21764 0.21977 0.22001 0.22016 Eigenvalues --- 0.22047 0.22108 0.22159 0.22617 0.22650 Eigenvalues --- 0.22867 0.22918 0.23502 0.23571 0.24669 Eigenvalues --- 0.24792 0.24928 0.24970 0.24993 0.24995 Eigenvalues --- 0.24997 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25091 0.25205 0.25301 0.25548 0.28973 Eigenvalues --- 0.29081 0.29294 0.29376 0.29419 0.29461 Eigenvalues --- 0.29678 0.29714 0.31550 0.31551 0.31552 Eigenvalues --- 0.31829 0.32002 0.32062 0.33297 0.33327 Eigenvalues --- 0.33455 0.33508 0.34690 0.34781 0.34803 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34823 0.35851 Eigenvalues --- 0.35933 0.35941 0.35985 0.35997 0.36008 Eigenvalues --- 0.36023 0.36030 0.36055 0.36061 0.36095 Eigenvalues --- 0.36112 0.36113 0.36140 0.36190 0.36448 Eigenvalues --- 0.38456 0.41457 0.42467 0.44868 0.45209 Eigenvalues --- 0.45972 0.45972 0.45973 0.45973 0.45973 Eigenvalues --- 0.45973 0.45973 0.45975 0.47897 0.48222 Eigenvalues --- 0.51047 0.51252 0.51327 0.51383 0.51462 Eigenvalues --- 0.51556 0.54007 0.54057 0.54954 0.55020 Eigenvalues --- 0.55028 0.55039 0.55998 0.56295 0.57026 Eigenvalues --- 0.58291 0.58342 0.58369 0.91493 0.91504 Eigenvalues --- 0.91507 0.93320 0.97473 0.97511 0.97834 Eigenvalues --- 0.97982 2.76729 RFO step: Lambda=-1.11401978D-01 EMin= 1.98172275D-03 Quartic linear search produced a step of -0.35279. Iteration 1 RMS(Cart)= 0.28581728 RMS(Int)= 0.00660248 Iteration 2 RMS(Cart)= 0.03957074 RMS(Int)= 0.00016905 Iteration 3 RMS(Cart)= 0.00043020 RMS(Int)= 0.00012186 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012186 ITry= 1 IFail=0 DXMaxC= 1.93D+00 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 2.74419 0.00311 0.00041 0.00529 0.00570 2.74989 R2 1.91649 -0.00302 -0.00111 -0.00140 -0.00251 1.91398 R3 2.56062 0.00491 0.00892 -0.01219 -0.00327 2.55735 R4 2.91919 -0.00062 -0.00094 0.00103 0.00008 2.91927 R5 2.91377 -0.00038 0.00137 -0.00322 -0.00186 2.91191 R6 2.07039 -0.00097 -0.00095 0.00042 -0.00054 2.06986 R7 2.32364 0.00043 0.00093 -0.00226 -0.00133 2.32230 R8 2.55663 0.00029 0.00125 -0.00314 -0.00189 2.55473 R9 3.49998 -0.00176 -0.00094 -0.00126 -0.00219 3.49778 R10 2.06986 -0.00055 -0.00054 0.00056 0.00002 2.06988 R11 2.07334 -0.00091 -0.00102 0.00117 0.00015 2.07349 R12 4.42022 -0.00113 -0.01108 0.02406 0.01298 4.43321 R13 2.74959 0.00400 0.00105 0.00482 0.00588 2.75546 R14 1.91892 -0.00321 -0.00115 -0.00148 -0.00263 1.91629 R15 2.57201 0.00351 0.00942 -0.01421 -0.00480 2.56721 R16 2.92200 0.00144 -0.00186 0.00905 0.00719 2.92919 R17 2.90133 0.00092 0.00353 -0.00679 -0.00327 2.89806 R18 2.06483 -0.00088 -0.00128 0.00090 -0.00038 2.06445 R19 2.31138 0.00420 0.00069 0.00045 0.00115 2.31252 R20 2.61166 -0.00989 0.00509 -0.02155 -0.01646 2.59519 R21 3.50934 -0.00131 -0.00296 0.00488 0.00192 3.51126 R22 2.06544 -0.00055 -0.00137 0.00182 0.00046 2.06590 R23 2.07235 -0.00043 -0.00068 0.00066 -0.00001 2.07234 R24 4.48139 -0.00345 -0.01633 0.03251 0.01618 4.49756 R25 2.74506 0.00569 0.00247 -0.00038 0.00209 2.74715 R26 1.91809 -0.00293 -0.00109 -0.00135 -0.00244 1.91565 R27 2.57433 0.00483 0.00854 -0.01233 -0.00380 2.57054 R28 2.91829 -0.00057 -0.00296 0.00778 0.00482 2.92311 R29 2.93958 -0.03922 -0.00234 -0.00511 -0.00746 2.93212 R30 2.06697 -0.00102 -0.00126 0.00171 0.00045 2.06742 R31 2.31645 -0.01031 0.00003 0.00074 0.00077 2.31722 R32 2.59206 -0.01299 0.00584 -0.02448 -0.01864 2.57342 R33 2.82081 0.00390 0.00334 -0.00834 -0.00500 2.81581 R34 2.07411 -0.00064 -0.00083 0.00096 0.00014 2.07425 R35 2.07033 -0.00057 -0.00084 0.00148 0.00064 2.07097 R36 2.61923 0.02035 0.00096 -0.00017 0.00082 2.62005 R37 2.59068 -0.03874 -0.00163 -0.00280 -0.00443 2.58625 R38 2.54805 0.02602 -0.00037 0.00676 0.00641 2.55446 R39 1.91624 -0.00150 -0.00064 -0.00022 -0.00086 1.91537 R40 2.62061 -0.01019 0.00325 -0.01255 -0.00932 2.61129 R41 2.04136 -0.00021 -0.00024 -0.00014 -0.00039 2.04097 R42 2.50407 -0.00326 0.00024 -0.00049 -0.00026 2.50381 R43 2.04042 -0.00002 0.00017 -0.00062 -0.00045 2.03997 R44 3.98479 -0.01359 -0.00908 0.01350 0.00442 3.98921 R45 2.73275 -0.00734 0.00429 -0.00955 -0.00526 2.72748 R46 1.91833 -0.00495 -0.00171 0.00059 -0.00111 1.91722 R47 2.57063 0.02904 0.00827 -0.00611 0.00216 2.57279 R48 2.92505 -0.00144 -0.00131 0.00134 0.00003 2.92508 R49 2.95236 0.04028 0.00571 -0.01089 -0.00519 2.94717 R50 2.06503 0.00009 -0.00198 0.00380 0.00182 2.06685 R51 2.31808 0.00322 0.00037 0.00060 0.00096 2.31904 R52 2.57369 -0.00556 0.00582 -0.02150 -0.01567 2.55801 R53 2.82274 0.02137 0.00314 -0.00215 0.00099 2.82373 R54 2.07010 -0.00037 -0.00138 0.00331 0.00193 2.07203 R55 2.07473 -0.00080 -0.00072 0.00055 -0.00018 2.07455 R56 2.62037 -0.02996 -0.00131 -0.00289 -0.00418 2.61620 R57 2.58235 0.07536 0.00226 0.00828 0.01054 2.59289 R58 2.55688 -0.04252 -0.00210 -0.00216 -0.00426 2.55262 R59 1.91594 -0.00146 -0.00071 0.00012 -0.00059 1.91535 R60 2.62338 0.04724 0.00435 -0.00245 0.00188 2.62526 R61 2.04138 -0.00031 -0.00011 0.00001 -0.00010 2.04129 R62 2.50212 0.00037 0.00046 -0.00144 -0.00100 2.50112 R63 2.03996 -0.00002 0.00008 -0.00042 -0.00034 2.03962 R64 4.06776 0.03986 0.00563 0.00275 0.00837 4.07614 R65 2.32359 0.00722 -0.00227 0.01477 0.01250 2.33609 R66 2.84836 0.00878 0.00429 0.01134 0.01563 2.86400 R67 2.07259 -0.00010 -0.00081 0.00192 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0.00006 -0.00799 0.01472 0.00673 1.01703 D20 1.01731 0.00076 -0.00728 0.01566 0.00837 1.02568 D21 3.13407 0.00059 -0.00953 0.02013 0.01060 -3.13851 D22 -1.11593 0.00100 -0.00465 0.01020 0.00555 -1.11038 D23 -1.11781 0.00074 -0.00533 0.01149 0.00616 -1.11165 D24 0.99895 0.00058 -0.00758 0.01596 0.00839 1.00734 D25 3.03214 0.00099 -0.00270 0.00603 0.00333 3.03547 D26 -0.07937 0.00143 -0.02275 0.04989 0.02713 -0.05223 D27 3.04454 0.00099 -0.02012 0.04358 0.02347 3.06800 D28 3.07614 0.00114 -0.02316 0.04950 0.02634 3.10248 D29 -0.08314 0.00070 -0.02052 0.04320 0.02267 -0.06047 D30 -2.90343 0.00032 0.00375 -0.00685 -0.00310 -2.90653 D31 1.28554 0.00001 0.00459 -0.00956 -0.00496 1.28058 D32 -0.77034 -0.00043 0.00173 -0.00321 -0.00148 -0.77182 D33 0.80934 0.01594 0.00564 -0.00790 -0.00245 0.80688 D34 -1.42947 0.05692 0.01967 -0.02143 -0.00164 -1.43111 D35 3.03983 -0.07329 -0.02112 0.01995 -0.00110 3.03873 D36 1.34400 0.00021 0.00287 -0.00350 -0.00062 1.34337 D37 -0.86611 -0.00149 0.00944 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0.00700 0.88219 D56 2.98345 0.00064 -0.01446 0.03017 0.01571 2.99916 D57 -1.26206 0.00017 -0.01012 0.01966 0.00955 -1.25251 D58 -1.26491 0.00075 -0.00711 0.01327 0.00616 -1.25875 D59 0.84336 0.00089 -0.01371 0.02858 0.01487 0.85823 D60 2.88104 0.00042 -0.00937 0.01808 0.00870 2.88974 D61 -0.69539 0.00497 -0.07086 0.15772 0.08685 -0.60854 D62 2.51208 0.00889 -0.09130 0.20921 0.11790 2.62998 D63 2.59368 0.00417 -0.08112 0.17464 0.09353 2.68721 D64 -0.48203 0.00808 -0.10157 0.22613 0.12458 -0.35746 D65 2.67794 0.00033 -0.00629 0.01341 0.00713 2.68507 D66 0.59120 -0.00017 -0.00285 0.00403 0.00117 0.59237 D67 -1.46602 0.00076 -0.00511 0.01161 0.00650 -1.45952 D68 1.67990 0.01431 0.01065 -0.01744 -0.00708 1.67282 D69 -2.36455 -0.06201 0.00024 -0.02763 -0.02739 -2.39194 D70 -0.45440 0.04481 0.02398 -0.03714 -0.01288 -0.46728 D71 1.77234 -0.02857 -0.01364 0.01339 -0.00026 1.77208 D72 -0.37995 0.02362 -0.00098 0.01338 0.01239 -0.36756 D73 -2.46826 0.00520 -0.00415 0.01187 0.00772 -2.46054 D74 -1.37961 -0.02921 -0.01054 0.00632 -0.00422 -1.38383 D75 2.75129 0.02298 0.00212 0.00631 0.00843 2.75972 D76 0.66297 0.00456 -0.00105 0.00480 0.00377 0.66674 D77 0.02235 -0.00026 -0.00215 0.00477 0.00262 0.02497 D78 3.14043 0.00008 -0.00062 0.00131 0.00071 3.14114 D79 -3.12953 -0.00090 0.00092 -0.00217 -0.00127 -3.13080 D80 -0.01145 -0.00057 0.00245 -0.00563 -0.00319 -0.01463 D81 2.44616 0.01869 -0.00141 0.02424 0.02295 2.46911 D82 -0.77895 0.00972 0.00321 0.00779 0.01108 -0.76786 D83 -1.70032 0.01537 -0.01074 0.03424 0.02341 -1.67691 D84 1.35775 0.00641 -0.00612 0.01779 0.01155 1.36930 D85 0.38796 0.00822 -0.00666 0.02347 0.01682 0.40478 D86 -2.83715 -0.00075 -0.00204 0.00702 0.00495 -2.83219 D87 -3.08901 0.00212 -0.00453 0.01180 0.00724 -3.08177 D88 -0.94202 0.00698 -0.00858 0.02810 0.01955 -0.92247 D89 1.08673 0.00733 -0.00086 0.01186 0.01100 1.09773 D90 1.01115 0.01216 0.00907 -0.00751 0.00154 1.01269 D91 -3.12505 0.01703 0.00503 0.00878 0.01385 -3.11120 D92 -1.09630 0.01737 0.01275 -0.00745 0.00530 -1.09100 D93 -1.03110 0.00982 -0.00034 0.01019 0.00982 -1.02128 D94 1.11588 0.01468 -0.00438 0.02649 0.02214 1.13802 D95 -3.13855 0.01503 0.00334 0.01025 0.01358 -3.12497 D96 0.51321 -0.00116 0.07461 -0.16160 -0.08701 0.42619 D97 -2.69585 -0.00326 0.09047 -0.19908 -0.10863 -2.80448 D98 -2.71394 -0.00886 0.07931 -0.17773 -0.09840 -2.81233 D99 0.36019 -0.01095 0.09518 -0.21522 -0.12002 0.24018 D100 1.25367 0.06085 0.00822 0.03787 0.04613 1.29980 D101 -1.84339 0.05135 0.00110 0.04456 0.04560 -1.79779 D102 -0.86274 0.02945 0.00691 0.02167 0.02864 -0.83410 D103 2.32339 0.01995 -0.00022 0.02836 0.02811 2.35150 D104 -2.91418 0.02852 0.00223 0.03169 0.03396 -2.88022 D105 0.27195 0.01901 -0.00489 0.03838 0.03343 0.30538 D106 -3.07770 -0.03260 -0.01575 0.00255 -0.01324 -3.09094 D107 0.04469 -0.00741 -0.00715 0.00836 0.00110 0.04579 D108 0.02938 -0.02628 -0.01023 -0.00299 -0.01317 0.01620 D109 -3.13142 -0.00109 -0.00162 0.00282 0.00117 -3.13025 D110 3.07156 0.02903 0.01561 -0.00650 0.00912 3.08069 D111 -0.01136 0.00514 0.00054 0.00606 0.00629 -0.00507 D112 -0.03167 0.01954 0.00946 -0.00106 0.00832 -0.02335 D113 -3.11459 -0.00435 -0.00561 0.01150 0.00549 -3.10910 D114 -0.01667 0.02404 0.00746 0.00614 0.01358 -0.00309 D115 3.12396 0.01608 0.00778 0.00065 0.00823 3.13219 D116 -3.13949 -0.00058 -0.00096 0.00051 -0.00044 -3.13992 D117 0.00114 -0.00854 -0.00063 -0.00499 -0.00578 -0.00464 D118 0.02243 -0.00552 -0.00524 0.00473 -0.00040 0.02203 D119 -2.90892 -0.03476 -0.01946 0.02017 0.00008 -2.90884 D120 3.11156 0.01564 0.00808 -0.00531 0.00273 3.11429 D121 0.18021 -0.01360 -0.00614 0.01013 0.00321 0.18342 D122 -0.00330 -0.01104 -0.00141 -0.00661 -0.00806 -0.01136 D123 2.88051 0.00148 0.00532 -0.00128 0.00333 2.88384 D124 3.13928 -0.00283 -0.00174 -0.00093 -0.00251 3.13677 D125 -0.26009 0.00969 0.00498 0.00440 0.00888 -0.25121 D126 -0.11484 0.03697 0.00794 0.03413 0.04227 -0.07258 D127 -2.39649 0.05925 0.02694 0.00871 0.03559 -2.36090 D128 1.78126 0.09907 0.03454 0.00065 0.03504 1.81630 D129 -2.97491 0.01326 -0.00281 0.03667 0.03405 -2.94086 D130 1.02663 0.03555 0.01618 0.01124 0.02737 1.05401 D131 -1.07880 0.07536 0.02378 0.00319 0.02683 -1.05198 D132 1.65259 -0.00247 -0.01840 0.04142 0.02308 1.67567 D133 -0.56887 0.01408 -0.00601 0.01459 0.00847 -0.56040 D134 -2.64707 -0.01823 -0.01128 0.01176 0.00047 -2.64660 D135 -1.49157 0.01736 -0.01180 0.04781 0.03611 -1.45546 D136 2.57016 0.03392 0.00059 0.02097 0.02149 2.59165 D137 0.49196 0.00160 -0.00468 0.01814 0.01349 0.50545 D138 0.01459 -0.02062 -0.00552 -0.00617 -0.01155 0.00303 D139 -3.13756 -0.03372 -0.00975 -0.01088 -0.02070 3.12493 D140 -3.12952 -0.00117 0.00103 0.00010 0.00120 -3.12832 D141 0.00152 -0.01426 -0.00321 -0.00460 -0.00794 -0.00642 D142 2.51094 -0.04902 -0.00752 -0.00243 -0.00971 2.50123 D143 -0.61971 -0.04936 -0.00703 -0.00458 -0.01137 -0.63109 D144 -1.56285 0.04932 -0.01166 0.04512 0.03324 -1.52961 D145 1.58968 0.04897 -0.01117 0.04297 0.03157 1.62126 D146 0.50324 0.00354 -0.00900 0.01957 0.01056 0.51380 D147 -2.62741 0.00319 -0.00851 0.01742 0.00890 -2.61851 D148 -1.56454 -0.04383 -0.03603 0.04336 0.00728 -1.55726 D149 0.49621 -0.00067 -0.02481 0.05747 0.03284 0.52905 D150 2.52216 -0.00448 -0.01609 0.03625 0.02024 2.54240 D151 2.44967 -0.02648 -0.02081 0.01383 -0.00713 2.44254 D152 -1.77277 0.01669 -0.00960 0.02793 0.01843 -1.75433 D153 0.25318 0.01287 -0.00087 0.00672 0.00584 0.25902 D154 0.46140 -0.00873 -0.02977 0.04871 0.01877 0.48017 D155 2.52215 0.03444 -0.01856 0.06282 0.04433 2.56648 D156 -1.73509 0.03062 -0.00983 0.04160 0.03173 -1.70335 D157 -0.32466 0.00523 -0.07004 0.15546 0.08542 -0.23923 D158 2.87808 0.00566 -0.08213 0.18217 0.10003 2.97811 D159 2.82835 0.00485 -0.06954 0.15321 0.08368 2.91203 D160 -0.25210 0.00528 -0.08163 0.17992 0.09829 -0.15381 D161 -1.02467 0.10150 0.03060 0.02945 0.06007 -0.96460 D162 2.10220 0.11124 0.03571 0.02906 0.06486 2.16706 D163 -3.10713 0.02514 0.01744 0.00681 0.02423 -3.08290 D164 0.01974 0.03488 0.02255 0.00641 0.02902 0.04876 D165 1.16573 0.03148 0.01147 0.02029 0.03164 1.19738 D166 -1.99058 0.04122 0.01658 0.01990 0.03643 -1.95415 D167 3.11781 -0.00209 0.00127 -0.00369 -0.00232 3.11549 D168 -0.02571 0.00828 0.00530 -0.00272 0.00262 -0.02309 D169 -0.01213 -0.01090 -0.00278 -0.00349 -0.00625 -0.01837 D170 3.12755 -0.00053 0.00125 -0.00252 -0.00131 3.12624 D171 -3.10433 -0.02170 -0.00857 -0.00360 -0.01213 -3.11645 D172 -0.00312 0.00119 0.00136 -0.00202 -0.00045 -0.00357 D173 0.02487 -0.01451 -0.00427 -0.00404 -0.00822 0.01665 D174 3.12608 0.00838 0.00566 -0.00246 0.00345 3.12953 D175 -0.00540 0.03325 0.00927 0.01015 0.01927 0.01387 D176 -3.12015 -0.00450 -0.00169 0.00015 -0.00152 -3.12168 D177 3.13806 0.02315 0.00534 0.00920 0.01446 -3.13066 D178 0.02331 -0.01460 -0.00562 -0.00079 -0.00634 0.01698 D179 -0.02852 0.03498 0.00980 0.01006 0.01973 -0.00879 D180 3.00925 0.01812 0.01674 -0.01037 0.00659 3.01584 D181 -3.13293 0.01382 0.00075 0.00784 0.00866 -3.12427 D182 -0.09516 -0.00305 0.00769 -0.01260 -0.00448 -0.09964 D183 0.02036 -0.04069 -0.01153 -0.01214 -0.02356 -0.00320 D184 -2.95775 -0.05582 -0.01703 -0.01053 -0.02760 -2.98535 D185 3.13393 -0.00120 -0.00010 -0.00188 -0.00186 3.13207 D186 0.15582 -0.01632 -0.00560 -0.00027 -0.00591 0.14991 D187 0.81596 0.03617 0.01144 0.02070 0.03195 0.84791 D188 3.05388 0.02200 -0.01167 0.06134 0.04968 3.10356 D189 -1.17687 0.06282 -0.00666 0.06893 0.06299 -1.11389 D190 -2.49329 0.04029 0.01786 0.01274 0.03006 -2.46323 D191 -0.25538 0.02612 -0.00525 0.05339 0.04779 -0.20758 D192 1.79706 0.06693 -0.00024 0.06097 0.06110 1.85816 D193 -1.56233 -0.00030 0.00120 -0.00374 -0.00256 -1.56489 D194 0.53276 -0.00000 0.00271 -0.00469 -0.00196 0.53079 D195 2.65861 0.00011 -0.00240 0.00687 0.00448 2.66309 D196 1.55834 -0.00039 0.00163 -0.00519 -0.00358 1.55476 D197 -2.62975 -0.00009 0.00314 -0.00614 -0.00299 -2.63274 D198 -0.50390 0.00003 -0.00197 0.00542 0.00345 -0.50045 D199 -1.56715 -0.00016 0.00088 -0.00263 -0.00177 -1.56893 D200 0.52887 0.00003 0.00234 -0.00369 -0.00134 0.52753 D201 2.65480 0.00015 -0.00273 0.00774 0.00501 2.65981 D202 1.56408 -0.00039 0.00152 -0.00512 -0.00362 1.56046 D203 -2.62308 -0.00020 0.00298 -0.00617 -0.00318 -2.62626 D204 -0.49715 -0.00008 -0.00209 0.00526 0.00317 -0.49398 D205 -1.56113 -0.00037 0.00066 -0.00270 -0.00205 -1.56318 D206 0.53425 -0.00009 0.00225 -0.00384 -0.00157 0.53268 D207 2.66052 0.00000 -0.00296 0.00794 0.00499 2.66551 D208 1.55754 -0.00021 0.00185 -0.00545 -0.00363 1.55391 D209 -2.63027 0.00008 0.00344 -0.00659 -0.00315 -2.63341 D210 -0.50400 0.00016 -0.00178 0.00519 0.00341 -0.50059 D211 -1.55729 0.00431 0.00093 0.00241 0.00326 -1.55404 D212 0.54669 0.00513 0.00273 -0.00029 0.00238 0.54907 D213 2.66708 0.00827 -0.00247 0.01428 0.01174 2.67882 D214 1.57407 -0.00854 -0.00357 -0.00182 -0.00533 1.56874 D215 -2.60513 -0.00772 -0.00177 -0.00452 -0.00621 -2.61134 D216 -0.48474 -0.00458 -0.00697 0.01004 0.00315 -0.48158 Item Value Threshold Converged? Maximum Force 0.165016 0.000450 NO RMS Force 0.027214 0.000300 NO Maximum Displacement 1.932688 0.001800 NO RMS Displacement 0.319118 0.001200 NO Predicted change in Energy=-7.944397D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:19:12 2025, MaxMem= 4026531840 cpu: 2.6 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.900552 3.279956 -0.769109 2 6 0 2.672579 3.140457 -1.537329 3 6 0 2.614072 4.198519 -2.661397 4 8 0 2.900237 5.374631 -2.449059 5 6 0 1.483139 3.268933 -0.566166 6 16 0 -0.179244 3.098006 -1.361948 7 1 0 3.883244 3.843856 0.072050 8 1 0 2.692618 2.134594 -1.970422 9 1 0 1.604331 2.489792 0.194101 10 1 0 1.540139 4.240982 -0.060383 11 7 0 -2.590369 9.592016 0.776356 12 6 0 -2.026109 8.475965 1.526143 13 6 0 -0.762142 9.022792 2.237519 14 8 0 -0.837729 9.600608 3.313596 15 6 0 -1.830281 7.269212 0.600241 16 16 0 -0.890989 5.903913 1.440566 17 1 0 -2.137395 9.851524 -0.093000 18 1 0 -2.758605 8.241339 2.301944 19 1 0 -2.819156 6.916260 0.295779 20 1 0 -1.304783 7.574156 -0.312701 21 7 0 -2.841041 -3.516039 2.096706 22 6 0 -3.048691 -2.094640 1.873460 23 6 0 -3.233956 -1.709166 0.386919 24 8 0 -4.036448 -0.850233 0.037833 25 6 0 -1.848036 -1.307932 2.462544 26 6 0 -1.985823 0.172556 2.365283 27 7 0 -2.825730 0.934823 3.162661 28 6 0 -1.407881 1.070255 1.509048 29 6 0 -2.749474 2.224384 2.764569 30 7 0 -1.900990 2.337798 1.753266 31 1 0 -1.904081 -3.862155 2.269723 32 1 0 -3.977133 -1.813410 2.379239 33 1 0 -1.715122 -1.619216 3.506700 34 1 0 -0.944020 -1.605172 1.919016 35 1 0 -3.409306 0.595643 3.918784 36 1 0 -0.708777 0.909642 0.701624 37 1 0 -3.314976 3.023325 3.219792 38 7 0 -7.250825 0.402267 -0.634791 39 6 0 -7.424118 1.534125 -1.513453 40 6 0 -8.610979 1.440325 -2.502653 41 8 0 -9.257346 2.446732 -2.777117 42 6 0 -6.111615 1.903921 -2.270332 43 6 0 -5.226484 2.875422 -1.559326 44 7 0 -5.634582 4.122226 -1.117078 45 6 0 -3.909096 2.789389 -1.185504 46 6 0 -4.598613 4.721821 -0.491070 47 7 0 -3.528100 3.943839 -0.513166 48 1 0 -6.598313 -0.339120 -0.866923 49 1 0 -7.723026 2.359706 -0.861291 50 1 0 -5.511100 1.000122 -2.427743 51 1 0 -6.374195 2.269895 -3.271478 52 1 0 -6.553685 4.533933 -1.231310 53 1 0 -3.216091 1.973438 -1.329739 54 1 0 -4.674168 5.700014 -0.041222 55 30 0 -1.557977 3.889178 0.363344 56 6 0 5.077580 2.740711 -1.163084 57 8 0 5.211059 2.077341 -2.197648 58 6 0 6.292528 2.997172 -0.294145 59 1 0 6.793742 3.916376 -0.622827 60 1 0 6.050219 3.117014 0.769002 61 1 0 6.989967 2.168692 -0.421518 62 7 0 2.215115 3.733271 -3.866400 63 1 0 2.014333 2.759399 -4.037010 64 1 0 2.091338 4.381427 -4.634056 65 6 0 -3.663280 10.320444 1.181084 66 8 0 -4.304257 10.102026 2.213070 67 6 0 -4.073802 11.484326 0.300366 68 1 0 -3.546353 12.392398 0.619033 69 1 0 -3.848481 11.329321 -0.761702 70 1 0 -5.143422 11.652559 0.429235 71 7 0 0.394326 8.979421 1.498126 72 1 0 0.561134 8.216964 0.854644 73 1 0 1.123922 9.661130 1.650643 74 6 0 -3.871565 -4.403930 2.097656 75 8 0 -5.040636 -4.073656 1.885705 76 6 0 -3.543121 -5.861686 2.339780 77 1 0 -3.334511 -6.356182 1.382638 78 1 0 -2.668294 -6.009328 2.984171 79 1 0 -4.414809 -6.342220 2.784869 80 7 0 -2.362666 -2.308767 -0.470878 81 1 0 -1.913905 -3.186141 -0.249816 82 1 0 -2.209797 -1.913704 -1.388547 83 6 0 -7.969341 0.302149 0.517287 84 8 0 -8.795782 1.148777 0.873811 85 6 0 -7.758227 -0.918900 1.384537 86 1 0 -8.445879 -1.714628 1.073197 87 1 0 -6.740030 -1.317594 1.333327 88 1 0 -7.998277 -0.651182 2.414141 89 7 0 -8.879085 0.215242 -3.012202 90 1 0 -8.243960 -0.566789 -2.942656 91 1 0 -9.727083 0.078456 -3.546952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0463264 0.0309510 0.0226509 Leave Link 202 at Sat Jan 4 23:19:12 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7348.8888033663 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 7094 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.70D-11 GePol: Maximum weight of points = 0.21396 GePol: Number of points with low weight = 508 GePol: Fraction of low-weight points (<1% of avg) = 7.16% GePol: Cavity surface area = 905.118 Ang**2 GePol: Cavity volume = 992.642 Ang**3 Leave Link 301 at Sat Jan 4 23:19:12 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26088 LenP2D= 79071. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.09D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 790 790 790 790 790 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:19:13 2025, MaxMem= 4026531840 cpu: 21.4 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:19:14 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.028244 -0.009216 -0.030884 Rot= 0.999998 -0.001658 0.001071 -0.000097 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.36527404651 Leave Link 401 at Sat Jan 4 23:19:16 2025, MaxMem= 4026531840 cpu: 63.6 elap: 2.7 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 150974508. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 3837. Iteration 1 A*A^-1 deviation from orthogonality is 7.91D-15 for 6958 1762. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 7088. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-12 for 6074 4869. E= -3298.47490777018 DIIS: error= 6.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.47490777018 IErMin= 1 ErrMin= 6.85D-03 ErrMax= 6.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-01 BMatP= 1.00D-01 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 GapD= 0.758 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.87D-04 MaxDP=4.39D-02 OVMax= 5.95D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.87D-04 CP: 9.98D-01 E= -3298.63327953862 Delta-E= -0.158371768439 Rises=F Damp=F DIIS: error= 2.55D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.63327953862 IErMin= 2 ErrMin= 2.55D-03 ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-03 BMatP= 1.00D-01 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.55D-02 Coeff-Com: 0.830D-02 0.992D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.809D-02 0.992D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=3.12D-02 DE=-1.58D-01 OVMax= 4.31D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.12D-04 CP: 9.97D-01 1.01D+00 E= -3298.62533388019 Delta-E= 0.007945658434 Rises=F Damp=F DIIS: error= 5.53D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.63327953862 IErMin= 2 ErrMin= 2.55D-03 ErrMax= 5.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-02 BMatP= 4.98D-03 IDIUse=3 WtCom= 1.18D-01 WtEn= 8.82D-01 Coeff-Com: -0.435D-01 0.680D+00 0.364D+00 Coeff-En: 0.000D+00 0.709D+00 0.291D+00 Coeff: -0.515D-02 0.705D+00 0.300D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=1.77D-02 DE= 7.95D-03 OVMax= 2.85D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.24D-05 CP: 9.97D-01 1.04D+00 4.67D-01 E= -3298.63788067039 Delta-E= -0.012546790200 Rises=F Damp=F DIIS: error= 4.98D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.63788067039 IErMin= 4 ErrMin= 4.98D-04 ErrMax= 4.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 4.98D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.98D-03 Coeff-Com: -0.159D-01 0.194D+00 0.230D-01 0.799D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.158D-01 0.193D+00 0.229D-01 0.800D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=2.30D-03 DE=-1.25D-02 OVMax= 3.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 9.97D-01 1.06D+00 4.07D-01 9.89D-01 E= -3298.63804371401 Delta-E= -0.000163043622 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.63804371401 IErMin= 5 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 2.10D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.358D-02 0.298D-01-0.249D-01 0.405D+00 0.594D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.357D-02 0.297D-01-0.248D-01 0.404D+00 0.594D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.81D-06 MaxDP=8.03D-04 DE=-1.63D-04 OVMax= 8.34D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.74D-06 CP: 9.97D-01 1.06D+00 4.08D-01 1.08D+00 7.48D-01 E= -3298.63805962033 Delta-E= -0.000015906320 Rises=F Damp=F DIIS: error= 5.92D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.63805962033 IErMin= 6 ErrMin= 5.92D-05 ErrMax= 5.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-06 BMatP= 1.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-03-0.388D-02-0.161D-01 0.142D+00 0.319D+00 0.559D+00 Coeff: -0.366D-03-0.388D-02-0.161D-01 0.142D+00 0.319D+00 0.559D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=2.96D-04 DE=-1.59D-05 OVMax= 4.11D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 9.97D-01 1.06D+00 4.09D-01 1.09D+00 7.78D-01 CP: 5.97D-01 E= -3298.63806123175 Delta-E= -0.000001611417 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.63806123175 IErMin= 7 ErrMin= 2.80D-05 ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-07 BMatP= 2.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-03-0.710D-02-0.585D-02 0.224D-01 0.103D+00 0.346D+00 Coeff-Com: 0.541D+00 Coeff: 0.302D-03-0.710D-02-0.585D-02 0.224D-01 0.103D+00 0.346D+00 Coeff: 0.541D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.63D-07 MaxDP=1.18D-04 DE=-1.61D-06 OVMax= 1.34D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.59D-07 CP: 9.97D-01 1.06D+00 4.09D-01 1.09D+00 7.90D-01 CP: 6.99D-01 6.30D-01 E= -3298.63806156795 Delta-E= -0.000000336200 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.63806156795 IErMin= 8 ErrMin= 6.61D-06 ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 4.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-03-0.375D-02-0.201D-02 0.104D-02 0.320D-01 0.151D+00 Coeff-Com: 0.303D+00 0.519D+00 Coeff: 0.204D-03-0.375D-02-0.201D-02 0.104D-02 0.320D-01 0.151D+00 Coeff: 0.303D+00 0.519D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=2.56D-05 DE=-3.36D-07 OVMax= 3.12D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 9.97D-01 1.06D+00 4.09D-01 1.09D+00 7.94D-01 CP: 7.03D-01 6.81D-01 7.53D-01 E= -3298.63806159751 Delta-E= -0.000000029564 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.63806159751 IErMin= 9 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 3.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-04-0.285D-03 0.151D-03-0.301D-02-0.364D-02 0.479D-02 Coeff-Com: 0.305D-01 0.196D+00 0.775D+00 Coeff: 0.287D-04-0.285D-03 0.151D-03-0.301D-02-0.364D-02 0.479D-02 Coeff: 0.305D-01 0.196D+00 0.775D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.95D-08 MaxDP=6.15D-06 DE=-2.96D-08 OVMax= 1.04D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.02D-08 CP: 9.97D-01 1.06D+00 4.09D-01 1.09D+00 7.94D-01 CP: 7.08D-01 6.88D-01 8.30D-01 9.23D-01 E= -3298.63806159909 Delta-E= -0.000000001577 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.63806159909 IErMin=10 ErrMin= 3.62D-07 ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-06 0.123D-03 0.207D-03-0.152D-02-0.398D-02-0.820D-02 Coeff-Com: -0.630D-02 0.598D-01 0.381D+00 0.579D+00 Coeff: 0.308D-06 0.123D-03 0.207D-03-0.152D-02-0.398D-02-0.820D-02 Coeff: -0.630D-02 0.598D-01 0.381D+00 0.579D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=1.84D-06 DE=-1.58D-09 OVMax= 2.83D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 9.97D-01 1.06D+00 4.09D-01 1.09D+00 7.94D-01 CP: 7.09D-01 6.92D-01 8.46D-01 9.63D-01 7.39D-01 E= -3298.63806159919 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.63806159919 IErMin=11 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-11 BMatP= 2.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-05 0.908D-04 0.920D-04-0.497D-03-0.169D-02-0.467D-02 Coeff-Com: -0.599D-02 0.111D-01 0.120D+00 0.303D+00 0.578D+00 Coeff: -0.249D-05 0.908D-04 0.920D-04-0.497D-03-0.169D-02-0.467D-02 Coeff: -0.599D-02 0.111D-01 0.120D+00 0.303D+00 0.578D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.47D-09 MaxDP=8.94D-07 DE=-1.02D-10 OVMax= 1.35D-06 Error on total polarization charges = 0.01252 SCF Done: E(RB3LYP) = -3298.63806160 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0283 KE= 3.207775528304D+03 PE=-2.246626604108D+04 EE= 8.610963647813D+03 Leave Link 502 at Sat Jan 4 23:20:34 2025, MaxMem= 4026531840 cpu: 1748.3 elap: 77.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:20:34 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= 42778 NPrTT= 267116 LenC2= 26088 LenP2D= 79071. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 292 Leave Link 701 at Sat Jan 4 23:20:37 2025, MaxMem= 4026531840 cpu: 71.1 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:20:37 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:20:48 2025, MaxMem= 4026531840 cpu: 265.6 elap: 11.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.62287246D-01-8.77780555D+00-1.08309888D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000401055 0.001921212 0.004672106 2 6 -0.000573941 -0.002142049 -0.001017998 3 6 -0.000429559 -0.002619708 0.002247654 4 8 -0.000686957 0.001772962 0.000379852 5 6 -0.000376604 0.000370081 0.002015109 6 16 0.000445028 -0.000634119 0.000819802 7 1 -0.000693521 0.000187640 -0.001897905 8 1 -0.001577794 0.001265755 -0.000819761 9 1 -0.000215105 0.000668628 0.000116752 10 1 -0.000054683 -0.000329832 -0.001317736 11 7 0.000677705 0.001021161 -0.005892880 12 6 -0.000102217 -0.003144280 0.005263753 13 6 0.009131884 -0.000303431 -0.007831683 14 8 -0.003183234 0.005310901 0.002406661 15 6 0.000637418 -0.002821173 -0.000104023 16 16 -0.003652919 -0.003954950 -0.000534529 17 1 0.000249694 0.000076102 0.002017894 18 1 0.002024989 -0.000590569 0.000720811 19 1 0.001208144 0.000965163 -0.000106626 20 1 0.000290761 -0.000391125 0.000324335 21 7 0.005448691 -0.001352104 -0.001726129 22 6 -0.005584827 -0.000138002 0.000262312 23 6 0.005924309 -0.007727103 -0.002846172 24 8 -0.002390203 0.006701711 0.001381822 25 6 0.000618542 -0.003035065 0.001682865 26 6 0.000860700 0.001312711 0.001504472 27 7 -0.001240748 -0.000127994 0.000527995 28 6 -0.001478431 0.001813890 -0.003041676 29 6 -0.000879242 -0.001238554 0.000123399 30 7 0.002742130 0.001165743 -0.002347926 31 1 -0.001181148 0.001499236 0.000894650 32 1 0.000896956 0.000584501 -0.000512443 33 1 -0.000795947 0.000125571 -0.000467526 34 1 0.000337230 0.001095262 0.000981920 35 1 0.000918466 -0.000012654 -0.000774296 36 1 0.000221844 -0.001810513 0.000610869 37 1 0.000257301 0.000335725 -0.000177571 38 7 0.002149439 -0.006682169 0.000553430 39 6 0.001832323 0.010207153 -0.002577177 40 6 0.002314990 -0.006234927 0.002061518 41 8 -0.002189994 0.001865844 0.000428405 42 6 0.000478691 -0.004840638 -0.001639992 43 6 0.000982606 0.000487395 0.001143702 44 7 -0.001799271 0.000630743 0.000658907 45 6 -0.002355213 0.001491774 0.002333140 46 6 0.000394778 0.002739042 0.000964755 47 7 0.004039084 -0.007506878 -0.001861485 48 1 0.001215893 0.002782338 0.000771300 49 1 0.000278818 0.000881752 -0.001925501 50 1 -0.001988397 -0.000532154 -0.001725981 51 1 0.000415732 0.002464229 0.001622870 52 1 0.000809357 -0.000888999 -0.000298558 53 1 -0.001030591 -0.000440388 -0.000235045 54 1 0.000442020 -0.000159156 0.000071724 55 30 -0.001214089 0.009650756 0.001329545 56 6 0.012764894 -0.006839102 -0.007486262 57 8 -0.008414929 0.001395726 -0.001280286 58 6 -0.001868470 0.005441100 0.007679490 59 1 -0.000451230 -0.000371400 -0.000577424 60 1 0.000223638 -0.000402221 -0.001068266 61 1 0.000057485 -0.000658013 0.000288581 62 7 0.001420392 0.001239896 -0.003262977 63 1 -0.000957202 -0.000285022 0.001050179 64 1 0.000598072 -0.000093131 0.000452096 65 6 -0.012757881 0.006432997 0.006212588 66 8 0.006138426 -0.006728901 0.001449001 67 6 0.005492090 0.001334822 -0.007253548 68 1 -0.000052887 -0.000619690 0.000576639 69 1 -0.000377706 -0.000108402 0.000879442 70 1 -0.000533076 -0.000212305 -0.000423520 71 7 -0.009830271 -0.000146070 -0.002099679 72 1 0.000113945 0.003986962 -0.002817007 73 1 0.003506933 -0.004820740 0.006659638 74 6 -0.012556869 -0.007568146 -0.001174882 75 8 0.002104892 0.008166962 -0.001075270 76 6 0.009086289 -0.001611430 0.001085395 77 1 -0.000457853 0.000709896 -0.000038702 78 1 -0.000958150 0.000191008 -0.000306171 79 1 -0.000205506 -0.000041681 0.000658331 80 7 -0.000874060 0.001839362 0.002693786 81 1 0.003381254 0.002138388 0.001749253 82 1 -0.005376707 -0.003194356 -0.002477281 83 6 -0.009838205 0.000633173 0.012608624 84 8 0.002876934 0.003801834 -0.008343762 85 6 0.006463715 -0.005763758 -0.003401676 86 1 -0.000146833 0.000206631 -0.000421079 87 1 0.000360581 -0.000266917 -0.000496896 88 1 0.000308726 0.000225263 0.000382088 89 7 -0.002614420 -0.001037196 -0.000697689 90 1 -0.001096320 -0.000350090 0.004708525 91 1 0.002300474 0.001638106 -0.003644989 ------------------------------------------------------------------- Cartesian Forces: Max 0.012764894 RMS 0.003400723 Leave Link 716 at Sat Jan 4 23:20:48 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 0.016381548 RMS 0.002556779 Search for a local minimum. Step number 8 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25568D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.20D-02 DEPred=-7.94D-02 R= 4.03D-01 Trust test= 4.03D-01 RLast= 4.84D-01 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00232 0.00235 0.00305 0.00320 Eigenvalues --- 0.00361 0.00364 0.00370 0.00386 0.00408 Eigenvalues --- 0.00418 0.00486 0.00488 0.00501 0.00504 Eigenvalues --- 0.00581 0.00660 0.00660 0.00660 0.00661 Eigenvalues --- 0.00729 0.01181 0.01198 0.01207 0.01228 Eigenvalues --- 0.01242 0.01305 0.01318 0.01328 0.01337 Eigenvalues --- 0.01407 0.01452 0.01462 0.01465 0.01473 Eigenvalues --- 0.01489 0.01526 0.01944 0.02058 0.02089 Eigenvalues --- 0.02103 0.02130 0.02174 0.02203 0.02264 Eigenvalues --- 0.02336 0.02353 0.02353 0.02355 0.02355 Eigenvalues --- 0.02371 0.02379 0.02392 0.02477 0.02483 Eigenvalues --- 0.02535 0.02551 0.02552 0.02552 0.02798 Eigenvalues --- 0.02800 0.03214 0.03716 0.03969 0.04013 Eigenvalues --- 0.04323 0.04464 0.04517 0.04674 0.04769 Eigenvalues --- 0.05083 0.05139 0.05295 0.05369 0.05494 Eigenvalues --- 0.05832 0.05906 0.06029 0.06252 0.06376 Eigenvalues --- 0.06572 0.06969 0.06978 0.06984 0.06988 Eigenvalues --- 0.07039 0.07519 0.07538 0.07543 0.07567 Eigenvalues --- 0.07775 0.09114 0.09550 0.09797 0.10388 Eigenvalues --- 0.10812 0.11142 0.11428 0.12172 0.12213 Eigenvalues --- 0.12991 0.13036 0.13499 0.13746 0.13968 Eigenvalues --- 0.14238 0.15629 0.15975 0.15988 0.15994 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16012 0.16067 0.16354 Eigenvalues --- 0.16916 0.17041 0.17457 0.17666 0.18202 Eigenvalues --- 0.18327 0.18486 0.18658 0.18954 0.19568 Eigenvalues --- 0.21315 0.21751 0.21970 0.22002 0.22012 Eigenvalues --- 0.22038 0.22085 0.22151 0.22632 0.22657 Eigenvalues --- 0.22859 0.22956 0.23502 0.23577 0.24677 Eigenvalues --- 0.24770 0.24906 0.24971 0.24992 0.24994 Eigenvalues --- 0.24996 0.24998 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25086 0.25204 0.25301 0.25540 0.28973 Eigenvalues --- 0.29083 0.29294 0.29376 0.29419 0.29460 Eigenvalues --- 0.29678 0.29714 0.31550 0.31551 0.31552 Eigenvalues --- 0.31812 0.32001 0.32064 0.33297 0.33327 Eigenvalues --- 0.33452 0.33504 0.34687 0.34782 0.34802 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34823 0.35851 Eigenvalues --- 0.35914 0.35935 0.35984 0.35994 0.36007 Eigenvalues --- 0.36023 0.36030 0.36055 0.36061 0.36095 Eigenvalues --- 0.36112 0.36112 0.36140 0.36190 0.36446 Eigenvalues --- 0.38171 0.41453 0.42459 0.44862 0.45215 Eigenvalues --- 0.45971 0.45972 0.45972 0.45973 0.45973 Eigenvalues --- 0.45973 0.45973 0.45975 0.47902 0.48224 Eigenvalues --- 0.51042 0.51251 0.51327 0.51381 0.51463 Eigenvalues --- 0.51556 0.54012 0.54052 0.54842 0.55013 Eigenvalues --- 0.55021 0.55028 0.56010 0.56286 0.57025 Eigenvalues --- 0.58291 0.58341 0.58369 0.91489 0.91504 Eigenvalues --- 0.91508 0.93366 0.97461 0.97505 0.97834 Eigenvalues --- 0.97923 2.81258 RFO step: Lambda=-4.81961486D-02 EMin= 2.20016899D-03 Quartic linear search produced a step of -0.23879. Iteration 1 RMS(Cart)= 0.23929839 RMS(Int)= 0.01205726 Iteration 2 RMS(Cart)= 0.02356192 RMS(Int)= 0.00036273 Iteration 3 RMS(Cart)= 0.00037752 RMS(Int)= 0.00024652 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00024652 ITry= 1 IFail=0 DXMaxC= 1.23D+00 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 2.74989 0.00127 -0.00136 0.00189 0.00053 2.75041 R2 1.91398 -0.00146 0.00060 -0.00427 -0.00367 1.91031 R3 2.55735 0.00328 0.00078 0.02201 0.02279 2.58014 R4 2.91927 -0.00061 -0.00002 -0.00359 -0.00361 2.91566 R5 2.91191 -0.00035 0.00044 0.00289 0.00334 2.91525 R6 2.06986 -0.00087 0.00013 -0.00369 -0.00356 2.06630 R7 2.32230 0.00160 0.00032 0.00324 0.00356 2.32586 R8 2.55473 0.00096 0.00045 0.00479 0.00524 2.55997 R9 3.49778 -0.00134 0.00052 -0.00445 -0.00392 3.49386 R10 2.06988 -0.00042 -0.00001 -0.00214 -0.00214 2.06774 R11 2.07349 -0.00090 -0.00004 -0.00438 -0.00442 2.06907 R12 4.43321 -0.00141 -0.00310 -0.03567 -0.03877 4.39443 R13 2.75546 0.00263 -0.00140 0.00638 0.00497 2.76044 R14 1.91629 -0.00160 0.00063 -0.00461 -0.00398 1.91231 R15 2.56721 0.00215 0.00115 0.02141 0.02255 2.58976 R16 2.92919 -0.00049 -0.00172 -0.00781 -0.00953 2.91966 R17 2.89806 0.00103 0.00078 0.01220 0.01298 2.91104 R18 2.06445 -0.00072 0.00009 -0.00396 -0.00386 2.06058 R19 2.31252 0.00482 -0.00027 0.00572 0.00544 2.31797 R20 2.59519 -0.00614 0.00393 0.00441 0.00834 2.60354 R21 3.51126 -0.00185 -0.00046 -0.01216 -0.01262 3.49864 R22 2.06590 -0.00137 -0.00011 -0.00610 -0.00621 2.05969 R23 2.07234 -0.00024 0.00000 -0.00201 -0.00201 2.07033 R24 4.49756 -0.00454 -0.00386 -0.06463 -0.06850 4.42907 R25 2.74715 -0.00006 -0.00050 0.00565 0.00515 2.75230 R26 1.91565 -0.00145 0.00058 -0.00422 -0.00363 1.91202 R27 2.57054 0.00235 0.00091 0.01986 0.02077 2.59130 R28 2.92311 -0.00062 -0.00115 -0.01011 -0.01126 2.91185 R29 2.93212 0.00254 0.00178 -0.00907 -0.00729 2.92483 R30 2.06742 -0.00085 -0.00011 -0.00477 -0.00488 2.06255 R31 2.31722 0.00586 -0.00018 0.00327 0.00309 2.32031 R32 2.57342 -0.00342 0.00445 0.01019 0.01464 2.58805 R33 2.81581 0.00142 0.00119 0.01415 0.01534 2.83115 R34 2.07425 -0.00058 -0.00003 -0.00317 -0.00320 2.07105 R35 2.07097 -0.00050 -0.00015 -0.00326 -0.00341 2.06756 R36 2.62005 -0.00164 -0.00020 0.00396 0.00378 2.62383 R37 2.58625 0.00335 0.00106 -0.00614 -0.00507 2.58118 R38 2.55446 -0.00182 -0.00153 0.00036 -0.00118 2.55328 R39 1.91537 -0.00110 0.00021 -0.00345 -0.00325 1.91213 R40 2.61129 0.00141 0.00223 0.01008 0.01230 2.62359 R41 2.04097 -0.00004 0.00009 -0.00051 -0.00042 2.04055 R42 2.50381 0.00083 0.00006 0.00138 0.00142 2.50524 R43 2.03997 0.00004 0.00011 0.00063 0.00074 2.04070 R44 3.98921 -0.00153 -0.00106 -0.03395 -0.03501 3.95420 R45 2.72748 0.00540 0.00126 0.02084 0.02210 2.74959 R46 1.91722 -0.00143 0.00027 -0.00644 -0.00618 1.91105 R47 2.57279 0.00035 -0.00052 0.01985 0.01933 2.59212 R48 2.92508 -0.00059 -0.00001 -0.00452 -0.00452 2.92056 R49 2.94717 -0.00400 0.00124 0.01993 0.02117 2.96834 R50 2.06685 -0.00056 -0.00043 -0.00582 -0.00625 2.06060 R51 2.31904 0.00259 -0.00023 0.00290 0.00267 2.32171 R52 2.55801 -0.00008 0.00374 0.01594 0.01969 2.57770 R53 2.82373 -0.00035 -0.00024 0.01276 0.01252 2.83626 R54 2.07203 -0.00040 -0.00046 -0.00467 -0.00513 2.06690 R55 2.07455 -0.00076 0.00004 -0.00325 -0.00320 2.07135 R56 2.61620 0.00166 0.00100 -0.00647 -0.00549 2.61070 R57 2.59289 -0.00500 -0.00252 0.01195 0.00942 2.60231 R58 2.55262 0.00277 0.00102 -0.00919 -0.00817 2.54445 R59 1.91535 -0.00106 0.00014 -0.00360 -0.00346 1.91189 R60 2.62526 -0.00361 -0.00045 0.01522 0.01479 2.64004 R61 2.04129 -0.00030 0.00002 -0.00095 -0.00093 2.04036 R62 2.50112 0.00127 0.00024 0.00321 0.00348 2.50459 R63 2.03962 -0.00015 0.00008 -0.00001 0.00007 2.03969 R64 4.07614 -0.00476 -0.00200 0.00758 0.00558 4.08172 R65 2.33609 -0.00059 -0.00298 -0.00771 -0.01069 2.32539 R66 2.86400 0.00267 -0.00373 0.00805 0.00432 2.86832 R67 2.07370 -0.00034 -0.00026 -0.00289 -0.00316 2.07054 R68 2.07298 -0.00113 -0.00002 -0.00648 -0.00649 2.06649 R69 2.06060 0.00050 0.00026 0.00403 0.00429 2.06489 R70 1.90652 0.00029 0.00004 0.00098 0.00102 1.90754 R71 1.91294 -0.00047 -0.00017 -0.00233 -0.00250 1.91044 R72 2.33253 -0.00078 -0.00336 -0.00857 -0.01193 2.32061 R73 2.86517 0.00269 -0.00364 0.00798 0.00433 2.86951 R74 2.07384 -0.00037 -0.00026 -0.00297 -0.00323 2.07061 R75 2.07249 -0.00091 0.00005 -0.00558 -0.00553 2.06697 R76 2.06058 0.00044 0.00023 0.00379 0.00402 2.06460 R77 1.91155 -0.00120 0.00002 -0.00250 -0.00248 1.90907 R78 1.90881 0.00028 -0.00024 -0.00028 -0.00052 1.90829 R79 2.33037 0.00037 -0.00277 -0.00656 -0.00932 2.32105 R80 2.86064 0.00257 -0.00377 0.00797 0.00420 2.86484 R81 2.07368 -0.00037 -0.00026 -0.00297 -0.00323 2.07046 R82 2.07213 -0.00097 0.00007 -0.00567 -0.00559 2.06653 R83 2.06046 0.00045 0.00024 0.00374 0.00398 2.06444 R84 1.90857 0.00003 -0.00036 -0.00111 -0.00147 1.90709 R85 1.90999 0.00019 -0.00026 -0.00093 -0.00119 1.90879 R86 2.33509 -0.00173 -0.00313 -0.00780 -0.01093 2.32415 R87 2.85821 0.00324 -0.00328 0.00810 0.00482 2.86303 R88 2.07266 0.00006 -0.00006 -0.00073 -0.00079 2.07187 R89 2.06863 0.00046 0.00110 -0.01211 -0.01101 2.05762 R90 2.06091 0.00035 0.00027 0.00414 0.00441 2.06532 R91 1.90834 -0.00009 -0.00011 -0.00056 -0.00067 1.90766 R92 1.91205 -0.00022 -0.00038 -0.00255 -0.00293 1.90912 A1 2.06848 -0.00019 0.00055 -0.00383 -0.00331 2.06517 A2 2.14369 -0.00151 -0.00141 -0.01264 -0.01408 2.12960 A3 2.06973 0.00168 0.00094 0.01712 0.01803 2.08777 A4 1.92884 -0.00153 0.00009 -0.01212 -0.01203 1.91681 A5 1.88669 0.00098 -0.00046 0.00257 0.00206 1.88875 A6 1.85598 0.00064 0.00084 0.01407 0.01490 1.87089 A7 1.95223 0.00001 -0.00012 -0.00158 -0.00172 1.95051 A8 1.91979 0.00025 -0.00042 -0.00241 -0.00279 1.91701 A9 1.91760 -0.00032 0.00012 0.00031 0.00039 1.91798 A10 2.11875 -0.00078 0.00031 -0.00272 -0.00241 2.11634 A11 2.00870 0.00194 -0.00009 0.01071 0.01062 2.01932 A12 2.15566 -0.00115 -0.00022 -0.00796 -0.00818 2.14748 A13 1.99830 -0.00240 0.00058 -0.00851 -0.00796 1.99034 A14 1.86789 0.00124 -0.00036 0.00541 0.00503 1.87292 A15 1.90105 -0.00008 -0.00019 -0.00295 -0.00318 1.89787 A16 1.90932 0.00032 -0.00050 -0.00431 -0.00481 1.90451 A17 1.90355 0.00107 -0.00072 -0.00094 -0.00170 1.90185 A18 1.88018 -0.00005 0.00127 0.01277 0.01404 1.89421 A19 1.75230 -0.00005 -0.00228 -0.01767 -0.01995 1.73235 A20 2.05313 0.00077 0.00055 0.00055 0.00109 2.05423 A21 2.16860 -0.00226 -0.00130 -0.01470 -0.01601 2.15259 A22 2.06119 0.00149 0.00077 0.01429 0.01505 2.07625 A23 1.85618 0.00043 0.00048 0.00396 0.00432 1.86050 A24 1.91903 -0.00078 0.00015 -0.00522 -0.00505 1.91398 A25 1.84427 0.00057 0.00140 0.01925 0.02056 1.86483 A26 2.03818 0.00086 -0.00259 -0.00998 -0.01259 2.02558 A27 1.87193 -0.00062 0.00178 0.01061 0.01216 1.88410 A28 1.92343 -0.00043 -0.00077 -0.01470 -0.01542 1.90801 A29 2.11737 -0.00328 -0.00190 -0.02501 -0.02713 2.09024 A30 2.01356 0.00284 0.00033 0.02172 0.02188 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1.89688 0.00375 0.00693 -0.01139 -0.00478 1.89209 A87 1.85438 0.00207 -0.00034 0.00273 0.00254 1.85693 A88 1.93786 -0.00001 -0.00010 -0.01959 -0.01986 1.91800 A89 1.84925 -0.00025 0.00170 0.02074 0.02242 1.87166 A90 2.16870 0.00590 0.00502 -0.03818 -0.03314 2.13556 A91 2.28843 -0.00636 -0.00483 0.03660 0.03179 2.32022 A92 1.82602 0.00046 -0.00020 0.00159 0.00136 1.82738 A93 1.89835 -0.00110 -0.00020 -0.00198 -0.00219 1.89616 A94 2.21071 -0.00005 -0.00002 -0.00422 -0.00424 2.20647 A95 2.17413 0.00115 0.00022 0.00620 0.00642 2.18055 A96 1.92097 0.00190 0.00117 -0.00079 0.00038 1.92136 A97 2.24844 -0.00207 -0.00262 -0.02132 -0.02394 2.22450 A98 2.11342 0.00015 0.00136 0.02231 0.02368 2.13710 A99 1.93015 -0.00223 -0.00068 0.01534 0.01470 1.94485 A100 2.14333 0.00157 0.00082 0.00033 0.00115 2.14448 A101 2.20969 0.00065 -0.00022 -0.01564 -0.01586 2.19383 A102 1.84910 0.00098 -0.00014 -0.01408 -0.01418 1.83492 A103 2.01097 -0.00349 -0.02053 -0.02398 -0.04453 1.96644 A104 2.41413 0.00242 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0.01870 1.91125 A141 1.87574 0.00061 0.00318 0.02388 0.02687 1.90261 A142 1.88539 0.00045 0.00096 0.00813 0.00907 1.89447 A143 1.91622 -0.00022 0.00072 -0.00439 -0.00365 1.91257 A144 2.12811 0.00052 -0.00072 -0.00306 -0.00393 2.12418 A145 2.09045 -0.00096 0.00074 -0.00012 0.00047 2.09092 A146 2.06131 0.00028 0.00031 0.00537 0.00553 2.06684 A147 2.14926 -0.00567 0.00252 -0.04419 -0.04167 2.10759 A148 2.06112 -0.01071 -0.01138 -0.05978 -0.07115 1.98996 A149 2.07264 0.01638 0.00889 0.10390 0.11279 2.18543 A150 1.91285 -0.00068 -0.00073 -0.00938 -0.01023 1.90262 A151 1.97908 -0.00028 -0.00657 -0.03572 -0.04238 1.93670 A152 1.88854 0.00023 0.00197 0.01854 0.02054 1.90908 A153 1.88141 0.00019 0.00397 0.02417 0.02791 1.90932 A154 1.88397 0.00043 0.00109 0.00759 0.00868 1.89265 A155 1.91591 0.00014 0.00053 -0.00360 -0.00301 1.91290 A156 2.15360 -0.00148 -0.00086 -0.01551 -0.01657 2.13703 A157 2.07978 0.00023 0.00064 0.00585 0.00630 2.08608 A158 2.04745 0.00123 0.00041 0.01186 0.01208 2.05953 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-0.00489 -0.00653 0.87566 D56 2.99916 0.00031 -0.00375 -0.02954 -0.03328 2.96588 D57 -1.25251 -0.00008 -0.00228 -0.01971 -0.02198 -1.27449 D58 -1.25875 0.00100 -0.00147 0.00062 -0.00087 -1.25962 D59 0.85823 0.00086 -0.00355 -0.02403 -0.02762 0.83060 D60 2.88974 0.00047 -0.00208 -0.01420 -0.01633 2.87341 D61 -0.60854 0.00391 -0.02074 -0.17248 -0.19297 -0.80151 D62 2.62998 0.00778 -0.02815 -0.20151 -0.22943 2.40055 D63 2.68721 0.00290 -0.02233 -0.20273 -0.22530 2.46192 D64 -0.35746 0.00678 -0.02975 -0.23177 -0.26176 -0.61921 D65 2.68507 0.00001 -0.00170 -0.01752 -0.01928 2.66579 D66 0.59237 0.00003 -0.00028 -0.00195 -0.00223 0.59014 D67 -1.45952 0.00063 -0.00155 -0.00677 -0.00826 -1.46778 D68 1.67282 -0.00138 0.00169 0.02386 0.02620 1.69902 D69 -2.39194 0.00186 0.00654 -0.01214 -0.00558 -2.39752 D70 -0.46728 -0.00504 0.00308 0.05406 0.05646 -0.41082 D71 1.77208 0.00304 0.00006 -0.02163 -0.02155 1.75053 D72 -0.36756 -0.00153 -0.00296 -0.00146 -0.00440 -0.37196 D73 -2.46054 0.00028 -0.00184 -0.00598 -0.00779 -2.46833 D74 -1.38383 0.00278 0.00101 -0.01539 -0.01441 -1.39824 D75 2.75972 -0.00179 -0.00201 0.00478 0.00274 2.76246 D76 0.66674 0.00002 -0.00090 0.00025 -0.00065 0.66609 D77 0.02497 0.00003 -0.00063 -0.00634 -0.00693 0.01804 D78 3.14114 0.00022 -0.00017 -0.00080 -0.00107 3.14007 D79 -3.13080 -0.00024 0.00030 -0.00036 0.00004 -3.13076 D80 -0.01463 -0.00006 0.00076 0.00518 0.00590 -0.00873 D81 2.46911 -0.00086 -0.00548 -0.03067 -0.03622 2.43289 D82 -0.76786 0.00088 -0.00265 0.00397 0.00108 -0.76679 D83 -1.67691 -0.00029 -0.00559 -0.04246 -0.04791 -1.72482 D84 1.36930 0.00145 -0.00276 -0.00783 -0.01061 1.35869 D85 0.40478 -0.00035 -0.00402 -0.03493 -0.03876 0.36602 D86 -2.83219 0.00138 -0.00118 -0.00030 -0.00146 -2.83366 D87 -3.08177 -0.00068 -0.00173 -0.02496 -0.02669 -3.10846 D88 -0.92247 -0.00122 -0.00467 -0.04826 -0.05302 -0.97549 D89 1.09773 -0.00065 -0.00263 -0.02342 -0.02604 1.07168 D90 1.01269 -0.00013 -0.00037 0.00748 0.00716 1.01985 D91 -3.11120 -0.00067 -0.00331 -0.01582 -0.01917 -3.13037 D92 -1.09100 -0.00010 -0.00127 0.00902 0.00780 -1.08319 D93 -1.02128 -0.00026 -0.00235 -0.01648 -0.01879 -1.04007 D94 1.13802 -0.00080 -0.00529 -0.03979 -0.04511 1.09291 D95 -3.12497 -0.00023 -0.00324 -0.01495 -0.01814 3.14008 D96 0.42619 -0.00423 0.02078 0.17511 0.19576 0.62195 D97 -2.80448 -0.00626 0.02594 0.20462 0.23044 -2.57404 D98 -2.81233 -0.00282 0.02350 0.20937 0.23299 -2.57934 D99 0.24018 -0.00485 0.02866 0.23889 0.26767 0.50785 D100 1.29980 -0.00316 -0.01102 -0.04823 -0.05919 1.24061 D101 -1.79779 -0.00229 -0.01089 -0.05361 -0.06436 -1.86215 D102 -0.83410 -0.00103 -0.00684 -0.04042 -0.04742 -0.88152 D103 2.35150 -0.00016 -0.00671 -0.04580 -0.05259 2.29891 D104 -2.88022 -0.00089 -0.00811 -0.05356 -0.06169 -2.94191 D105 0.30538 -0.00002 -0.00798 -0.05894 -0.06686 0.23852 D106 -3.09094 0.00143 0.00316 -0.01465 -0.01138 -3.10232 D107 0.04579 0.00058 -0.00026 -0.01040 -0.01055 0.03525 D108 0.01620 0.00081 0.00315 -0.01047 -0.00728 0.00892 D109 -3.13025 -0.00004 -0.00028 -0.00622 -0.00645 -3.13670 D110 3.08069 -0.00120 -0.00218 0.02057 0.01825 3.09893 D111 -0.00507 -0.00051 -0.00150 -0.01042 -0.01142 -0.01649 D112 -0.02335 -0.00036 -0.00199 0.01581 0.01377 -0.00958 D113 -3.10910 0.00032 -0.00131 -0.01517 -0.01590 -3.12500 D114 -0.00309 -0.00099 -0.00324 0.00123 -0.00203 -0.00512 D115 3.13219 -0.00044 -0.00197 0.00818 0.00639 3.13858 D116 -3.13992 -0.00015 0.00010 -0.00294 -0.00284 3.14042 D117 -0.00464 0.00040 0.00138 0.00402 0.00558 0.00094 D118 0.02203 -0.00025 0.00010 -0.01544 -0.01527 0.00675 D119 -2.90884 0.00196 -0.00002 -0.03874 -0.03881 -2.94765 D120 3.11429 -0.00098 -0.00065 0.00990 0.00990 3.12419 D121 0.18342 0.00123 -0.00077 -0.01340 -0.01364 0.16979 D122 -0.01136 0.00073 0.00192 0.00863 0.01046 -0.00090 D123 2.88384 0.00016 -0.00080 0.00363 0.00347 2.88732 D124 3.13677 0.00015 0.00060 0.00135 0.00176 3.13853 D125 -0.25121 -0.00041 -0.00212 -0.00365 -0.00523 -0.25644 D126 -0.07258 -0.00160 -0.01009 -0.05249 -0.06313 -0.13571 D127 -2.36090 -0.00285 -0.00850 -0.00536 -0.01395 -2.37485 D128 1.81630 -0.00615 -0.00837 0.01638 0.00787 1.82417 D129 -2.94086 0.00002 -0.00813 -0.05962 -0.06777 -3.00863 D130 1.05401 -0.00123 -0.00654 -0.01248 -0.01859 1.03541 D131 -1.05198 -0.00453 -0.00641 0.00925 0.00323 -1.04875 D132 1.67567 0.00049 -0.00551 -0.04902 -0.05468 1.62099 D133 -0.56040 0.00095 -0.00202 0.00852 0.00665 -0.55375 D134 -2.64660 0.00210 -0.00011 -0.01317 -0.01333 -2.65993 D135 -1.45546 -0.00036 -0.00862 -0.05457 -0.06330 -1.51877 D136 2.59165 0.00010 -0.00513 0.00297 -0.00197 2.58968 D137 0.50545 0.00124 -0.00322 -0.01872 -0.02195 0.48350 D138 0.00303 0.00033 0.00276 -0.00670 -0.00400 -0.00097 D139 3.12493 0.00054 0.00494 -0.00942 -0.00436 3.12057 D140 -3.12832 -0.00050 -0.00029 -0.01201 -0.01242 -3.14073 D141 -0.00642 -0.00029 0.00190 -0.01473 -0.01278 -0.01920 D142 2.50123 0.00479 0.00232 0.00250 0.00381 2.50504 D143 -0.63109 0.00408 0.00272 -0.00271 -0.00101 -0.63209 D144 -1.52961 -0.00131 -0.00794 -0.01842 -0.02552 -1.55514 D145 1.62126 -0.00202 -0.00754 -0.02363 -0.03034 1.59092 D146 0.51380 0.00089 -0.00252 -0.00673 -0.00908 0.50473 D147 -2.61851 0.00018 -0.00213 -0.01194 -0.01389 -2.63240 D148 -1.55726 0.00133 -0.00174 -0.07808 -0.08000 -1.63727 D149 0.52905 0.00016 -0.00784 -0.06626 -0.07439 0.45466 D150 2.54240 0.00068 -0.00483 -0.03938 -0.04444 2.49796 D151 2.44254 0.00295 0.00170 -0.01097 -0.00905 2.43349 D152 -1.75433 0.00178 -0.00440 0.00085 -0.00344 -1.75777 D153 0.25902 0.00230 -0.00139 0.02773 0.02651 0.28553 D154 0.48017 0.00129 -0.00448 -0.05260 -0.05697 0.42320 D155 2.56648 0.00011 -0.01058 -0.04078 -0.05136 2.51512 D156 -1.70335 0.00064 -0.00758 -0.01390 -0.02141 -1.72476 D157 -0.23923 0.00402 -0.02040 -0.16630 -0.18669 -0.42593 D158 2.97811 0.00423 -0.02389 -0.20222 -0.22611 2.75201 D159 2.91203 0.00328 -0.01998 -0.17174 -0.19171 2.72031 D160 -0.15381 0.00349 -0.02347 -0.20766 -0.23113 -0.38494 D161 -0.96460 -0.00410 -0.01434 -0.01864 -0.03307 -0.99767 D162 2.16706 -0.00460 -0.01549 -0.01752 -0.03311 2.13395 D163 -3.08290 -0.00067 -0.00579 -0.03742 -0.04323 -3.12613 D164 0.04876 -0.00116 -0.00693 -0.03630 -0.04326 0.00549 D165 1.19738 -0.00153 -0.00756 -0.05369 -0.06112 1.13625 D166 -1.95415 -0.00202 -0.00870 -0.05257 -0.06116 -2.01531 D167 3.11549 0.00033 0.00055 0.00345 0.00399 3.11947 D168 -0.02309 -0.00031 -0.00063 0.00567 0.00505 -0.01804 D169 -0.01837 0.00076 0.00149 0.00234 0.00380 -0.01457 D170 3.12624 0.00012 0.00031 0.00456 0.00486 3.13110 D171 -3.11645 0.00041 0.00290 -0.00727 -0.00435 -3.12080 D172 -0.00357 -0.00027 0.00011 0.00166 0.00171 -0.00186 D173 0.01665 0.00002 0.00196 -0.00653 -0.00457 0.01209 D174 3.12953 -0.00066 -0.00082 0.00240 0.00149 3.13102 D175 0.01387 -0.00133 -0.00460 0.00300 -0.00158 0.01230 D176 -3.12168 0.00008 0.00036 -0.00109 -0.00070 -3.12238 D177 -3.13066 -0.00070 -0.00345 0.00082 -0.00264 -3.13330 D178 0.01698 0.00071 0.00151 -0.00327 -0.00177 0.01521 D179 -0.00879 -0.00079 -0.00471 0.00843 0.00371 -0.00508 D180 3.01584 -0.00113 -0.00157 0.01317 0.01169 3.02753 D181 -3.12427 -0.00012 -0.00207 0.00110 -0.00110 -3.12536 D182 -0.09964 -0.00046 0.00107 0.00584 0.00689 -0.09275 D183 -0.00320 0.00126 0.00563 -0.00687 -0.00125 -0.00444 D184 -2.98535 0.00243 0.00659 -0.00462 0.00199 -2.98336 D185 3.13207 -0.00021 0.00044 -0.00251 -0.00207 3.13000 D186 0.14991 0.00095 0.00141 -0.00026 0.00116 0.15108 D187 0.84791 -0.00169 -0.00763 -0.03669 -0.04334 0.80457 D188 3.10356 0.00092 -0.01186 -0.08741 -0.09884 3.00472 D189 -1.11389 -0.00085 -0.01504 -0.07180 -0.08825 -1.20214 D190 -2.46323 -0.00260 -0.00718 -0.03783 -0.04404 -2.50728 D191 -0.20758 0.00001 -0.01141 -0.08856 -0.09954 -0.30712 D192 1.85816 -0.00176 -0.01459 -0.07295 -0.08895 1.76921 D193 -1.56489 -0.00022 0.00061 0.00248 0.00299 -1.56189 D194 0.53079 -0.00002 0.00047 0.00379 0.00433 0.53512 D195 2.66309 -0.00022 -0.00107 -0.01228 -0.01340 2.64969 D196 1.55476 -0.00027 0.00086 0.00462 0.00543 1.56019 D197 -2.63274 -0.00007 0.00071 0.00593 0.00676 -2.62598 D198 -0.50045 -0.00027 -0.00082 -0.01014 -0.01096 -0.51141 D199 -1.56893 -0.00009 0.00042 0.00206 0.00237 -1.56656 D200 0.52753 0.00001 0.00032 0.00272 0.00311 0.53064 D201 2.65981 -0.00019 -0.00120 -0.01309 -0.01435 2.64546 D202 1.56046 -0.00028 0.00086 0.00426 0.00508 1.56554 D203 -2.62626 -0.00018 0.00076 0.00492 0.00582 -2.62044 D204 -0.49398 -0.00037 -0.00076 -0.01089 -0.01163 -0.50562 D205 -1.56318 -0.00016 0.00049 0.00160 0.00198 -1.56120 D206 0.53268 0.00003 0.00037 0.00318 0.00360 0.53628 D207 2.66551 -0.00019 -0.00119 -0.01338 -0.01463 2.65088 D208 1.55391 -0.00027 0.00087 0.00512 0.00596 1.55987 D209 -2.63341 -0.00008 0.00075 0.00670 0.00758 -2.62584 D210 -0.50059 -0.00030 -0.00081 -0.00986 -0.01065 -0.51123 D211 -1.55404 0.00001 -0.00078 -0.00130 -0.00211 -1.55615 D212 0.54907 -0.00042 -0.00057 -0.00095 -0.00135 0.54772 D213 2.67882 -0.00026 -0.00280 -0.01579 -0.01856 2.66026 D214 1.56874 -0.00003 0.00127 -0.00552 -0.00440 1.56434 D215 -2.61134 -0.00046 0.00148 -0.00517 -0.00363 -2.61497 D216 -0.48158 -0.00030 -0.00075 -0.02001 -0.02085 -0.50243 Item Value Threshold Converged? Maximum Force 0.016382 0.000450 NO RMS Force 0.002557 0.000300 NO Maximum Displacement 1.227221 0.001800 NO RMS Displacement 0.251080 0.001200 NO Predicted change in Energy=-9.118764D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:20:49 2025, MaxMem= 4026531840 cpu: 2.6 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.820707 3.230375 -0.691622 2 6 0 2.591663 3.060399 -1.452482 3 6 0 2.524317 4.111913 -2.579572 4 8 0 2.825236 5.287668 -2.374885 5 6 0 1.400904 3.187539 -0.479958 6 16 0 -0.253263 3.021557 -1.288971 7 1 0 3.792678 3.798059 0.144352 8 1 0 2.614541 2.055664 -1.883284 9 1 0 1.511354 2.402617 0.274345 10 1 0 1.456861 4.160347 0.019373 11 7 0 -2.603017 9.489617 0.674719 12 6 0 -2.016444 8.406960 1.460598 13 6 0 -0.732799 8.975294 2.105835 14 8 0 -0.804212 9.588509 3.165765 15 6 0 -1.833082 7.161991 0.572091 16 16 0 -0.855263 5.830441 1.407869 17 1 0 -2.178789 9.705968 -0.218179 18 1 0 -2.721848 8.178807 2.260195 19 1 0 -2.826403 6.777016 0.341692 20 1 0 -1.355616 7.442525 -0.373213 21 7 0 -2.578788 -3.563800 2.161372 22 6 0 -2.858337 -2.138138 2.058398 23 6 0 -3.307189 -1.729638 0.642072 24 8 0 -4.214394 -0.918504 0.478758 25 6 0 -1.593948 -1.333400 2.444735 26 6 0 -1.803468 0.149669 2.410792 27 7 0 -2.570642 0.856612 3.327051 28 6 0 -1.367948 1.093606 1.524793 29 6 0 -2.583799 2.160012 2.971323 30 7 0 -1.861005 2.343252 1.875188 31 1 0 -1.617834 -3.878745 2.128123 32 1 0 -3.678013 -1.909172 2.741752 33 1 0 -1.276844 -1.639719 3.448093 34 1 0 -0.795473 -1.588640 1.741629 35 1 0 -3.049978 0.472602 4.131178 36 1 0 -0.752533 0.953293 0.648680 37 1 0 -3.112072 2.928030 3.516528 38 7 0 -7.422502 0.486886 -0.821441 39 6 0 -7.519704 1.751892 -1.533755 40 6 0 -8.707815 1.794319 -2.521250 41 8 0 -9.330138 2.842735 -2.672855 42 6 0 -6.209569 2.151255 -2.302781 43 6 0 -5.281912 3.042863 -1.530037 44 7 0 -5.681135 4.265249 -1.025059 45 6 0 -3.965298 2.919192 -1.145864 46 6 0 -4.646653 4.815503 -0.361705 47 7 0 -3.574029 4.038288 -0.406753 48 1 0 -6.841584 -0.260687 -1.176912 49 1 0 -7.746339 2.497120 -0.770676 50 1 0 -5.635171 1.256610 -2.559659 51 1 0 -6.494594 2.635593 -3.243863 52 1 0 -6.595189 4.687140 -1.125602 53 1 0 -3.299081 2.092385 -1.341618 54 1 0 -4.713204 5.768551 0.140569 55 30 0 -1.593333 3.832463 0.429832 56 6 0 5.005005 2.686151 -1.098371 57 8 0 5.093378 2.016578 -2.127012 58 6 0 6.155697 3.024158 -0.168036 59 1 0 6.622032 3.959019 -0.498317 60 1 0 5.806522 3.145528 0.861126 61 1 0 6.905040 2.229894 -0.208118 62 7 0 2.105480 3.655643 -3.784375 63 1 0 1.945215 2.675180 -3.963109 64 1 0 1.930489 4.316053 -4.529545 65 6 0 -3.677222 10.229245 1.095612 66 8 0 -4.242103 10.020446 2.165810 67 6 0 -4.053306 11.312773 0.100471 68 1 0 -3.498319 12.227017 0.338683 69 1 0 -3.814589 11.009050 -0.922830 70 1 0 -5.122096 11.525654 0.177994 71 7 0 0.425171 8.878559 1.365636 72 1 0 0.674090 8.018364 0.897998 73 1 0 1.063798 9.659949 1.329205 74 6 0 -3.585910 -4.482461 2.310095 75 8 0 -4.765998 -4.143587 2.343892 76 6 0 -3.071260 -5.905945 2.394430 77 1 0 -3.012730 -6.326330 1.384345 78 1 0 -2.078495 -5.938372 2.851862 79 1 0 -3.765392 -6.510552 2.982723 80 7 0 -2.586959 -2.271332 -0.389177 81 1 0 -2.218289 -3.209647 -0.343210 82 1 0 -2.454665 -1.743989 -1.240465 83 6 0 -8.127835 0.308366 0.341387 84 8 0 -8.840277 1.205471 0.788888 85 6 0 -7.957123 -1.063274 0.961738 86 1 0 -8.717976 -1.737890 0.551780 87 1 0 -6.967009 -1.465050 0.752373 88 1 0 -8.103373 -0.993276 2.042565 89 7 0 -9.012921 0.640851 -3.182372 90 1 0 -8.333211 -0.088485 -3.340925 91 1 0 -9.941862 0.513413 -3.558484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0453178 0.0317219 0.0228286 Leave Link 202 at Sat Jan 4 23:20:49 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7353.8092433912 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 7054 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.16D-11 GePol: Maximum weight of points = 0.21396 GePol: Number of points with low weight = 440 GePol: Fraction of low-weight points (<1% of avg) = 6.24% GePol: Cavity surface area = 909.494 Ang**2 GePol: Cavity volume = 990.229 Ang**3 Leave Link 301 at Sat Jan 4 23:20:49 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26099 LenP2D= 79081. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.09D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 795 795 795 795 795 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:20:50 2025, MaxMem= 4026531840 cpu: 21.5 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:20:50 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.031400 -0.023525 0.077326 Rot= 0.999994 0.002672 -0.000788 0.001810 Ang= 0.38 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.34097429528 Leave Link 401 at Sat Jan 4 23:20:52 2025, MaxMem= 4026531840 cpu: 63.5 elap: 2.7 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 149276748. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 7045. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 4811 2016. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 7042. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-11 for 4288 4180. E= -3298.38025853320 DIIS: error= 8.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.38025853320 IErMin= 1 ErrMin= 8.74D-03 ErrMax= 8.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-01 BMatP= 1.35D-01 IDIUse=3 WtCom= 9.13D-01 WtEn= 8.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.779 Goal= None Shift= 0.000 GapD= 0.779 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.20D-04 MaxDP=6.02D-02 OVMax= 6.43D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.19D-04 CP: 9.97D-01 E= -3298.61173742224 Delta-E= -0.231478889040 Rises=F Damp=F DIIS: error= 1.48D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.61173742224 IErMin= 2 ErrMin= 1.48D-03 ErrMax= 1.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-03 BMatP= 1.35D-01 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02 Coeff-Com: -0.479D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.472D-01 0.105D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=1.24D-02 DE=-2.31D-01 OVMax= 1.32D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.39D-04 CP: 9.97D-01 1.07D+00 E= -3298.61091705714 Delta-E= 0.000820365092 Rises=F Damp=F DIIS: error= 2.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.61173742224 IErMin= 2 ErrMin= 1.48D-03 ErrMax= 2.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-03 BMatP= 2.86D-03 IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 Coeff-Com: -0.461D-01 0.653D+00 0.393D+00 Coeff-En: 0.000D+00 0.563D+00 0.437D+00 Coeff: -0.834D-02 0.579D+00 0.429D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=1.12D-02 DE= 8.20D-04 OVMax= 1.19D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.09D-05 CP: 9.97D-01 1.09D+00 3.69D-01 E= -3298.61505386607 Delta-E= -0.004136808924 Rises=F Damp=F DIIS: error= 7.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.61505386607 IErMin= 4 ErrMin= 7.27D-04 ErrMax= 7.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-04 BMatP= 2.86D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.27D-03 Coeff-Com: -0.159D-01 0.181D+00 0.269D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.104D+00 0.896D+00 Coeff: -0.158D-01 0.180D+00 0.268D+00 0.568D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=2.83D-03 DE=-4.14D-03 OVMax= 4.36D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 9.97D-01 1.09D+00 5.27D-01 7.22D-01 E= -3298.61553171056 Delta-E= -0.000477844487 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.61553171056 IErMin= 5 ErrMin= 1.90D-04 ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-05 BMatP= 6.38D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: -0.369D-02 0.285D-01 0.110D+00 0.329D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.368D-02 0.285D-01 0.110D+00 0.328D+00 0.537D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.94D-06 MaxDP=1.02D-03 DE=-4.78D-04 OVMax= 1.39D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.43D-06 CP: 9.97D-01 1.09D+00 5.26D-01 7.81D-01 6.99D-01 E= -3298.61556166335 Delta-E= -0.000029952791 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.61556166335 IErMin= 6 ErrMin= 3.13D-05 ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 3.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-03-0.972D-02 0.134D-01 0.675D-01 0.225D+00 0.704D+00 Coeff: 0.214D-03-0.972D-02 0.134D-01 0.675D-01 0.225D+00 0.704D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=2.20D-04 DE=-3.00D-05 OVMax= 3.37D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 9.97D-01 1.09D+00 5.32D-01 7.94D-01 7.35D-01 CP: 7.64D-01 E= -3298.61556303019 Delta-E= -0.000001366847 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.61556303019 IErMin= 7 ErrMin= 1.89D-05 ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-07 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-03-0.820D-02-0.114D-02 0.128D-01 0.877D-01 0.408D+00 Coeff-Com: 0.500D+00 Coeff: 0.423D-03-0.820D-02-0.114D-02 0.128D-01 0.877D-01 0.408D+00 Coeff: 0.500D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.06D-07 MaxDP=6.67D-05 DE=-1.37D-06 OVMax= 1.19D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.51D-07 CP: 9.97D-01 1.09D+00 5.32D-01 7.95D-01 7.45D-01 CP: 8.23D-01 6.53D-01 E= -3298.61556332138 Delta-E= -0.000000291184 Rises=F Damp=F DIIS: error= 8.59D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.61556332138 IErMin= 8 ErrMin= 8.59D-06 ErrMax= 8.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-08 BMatP= 3.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03-0.388D-02-0.211D-02 0.524D-03 0.291D-01 0.172D+00 Coeff-Com: 0.300D+00 0.504D+00 Coeff: 0.235D-03-0.388D-02-0.211D-02 0.524D-03 0.291D-01 0.172D+00 Coeff: 0.300D+00 0.504D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=3.19D-05 DE=-2.91D-07 OVMax= 3.94D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.18D-07 CP: 9.97D-01 1.09D+00 5.32D-01 7.96D-01 7.49D-01 CP: 8.28D-01 7.00D-01 7.44D-01 E= -3298.61556335582 Delta-E= -0.000000034443 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.61556335582 IErMin= 9 ErrMin= 2.47D-06 ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 4.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-04-0.155D-03-0.745D-03-0.230D-02-0.385D-02-0.208D-02 Coeff-Com: 0.384D-01 0.224D+00 0.746D+00 Coeff: 0.248D-04-0.155D-03-0.745D-03-0.230D-02-0.385D-02-0.208D-02 Coeff: 0.384D-01 0.224D+00 0.746D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.64D-08 MaxDP=8.20D-06 DE=-3.44D-08 OVMax= 1.48D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.14D-08 CP: 9.97D-01 1.09D+00 5.32D-01 7.96D-01 7.50D-01 CP: 8.34D-01 7.23D-01 8.47D-01 8.58D-01 E= -3298.61556335866 Delta-E= -0.000000002838 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.61556335866 IErMin=10 ErrMin= 5.26D-07 ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-10 BMatP= 3.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-05 0.192D-03-0.247D-03-0.127D-02-0.412D-02-0.132D-01 Coeff-Com: 0.571D-04 0.866D-01 0.403D+00 0.529D+00 Coeff: -0.326D-05 0.192D-03-0.247D-03-0.127D-02-0.412D-02-0.132D-01 Coeff: 0.571D-04 0.866D-01 0.403D+00 0.529D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=2.01D-06 DE=-2.84D-09 OVMax= 4.26D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 9.97D-01 1.09D+00 5.32D-01 7.96D-01 7.50D-01 CP: 8.33D-01 7.29D-01 8.51D-01 9.07D-01 7.89D-01 E= -3298.61556335891 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.61556335891 IErMin=11 ErrMin= 2.23D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-11 BMatP= 4.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-05 0.122D-03-0.281D-04-0.357D-03-0.164D-02-0.655D-02 Coeff-Com: -0.547D-02 0.134D-01 0.109D+00 0.298D+00 0.594D+00 Coeff: -0.500D-05 0.122D-03-0.281D-04-0.357D-03-0.164D-02-0.655D-02 Coeff: -0.547D-02 0.134D-01 0.109D+00 0.298D+00 0.594D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.35D-09 MaxDP=1.02D-06 DE=-2.55D-10 OVMax= 1.48D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.73D-09 CP: 9.97D-01 1.09D+00 5.32D-01 7.96D-01 7.50D-01 CP: 8.34D-01 7.30D-01 8.60D-01 9.18D-01 8.06D-01 CP: 8.04D-01 E= -3298.61556335880 Delta-E= 0.000000000115 Rises=F Damp=F DIIS: error= 4.65D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3298.61556335891 IErMin=12 ErrMin= 4.65D-08 ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-12 BMatP= 6.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-05 0.385D-04 0.116D-04-0.434D-04-0.385D-03-0.178D-02 Coeff-Com: -0.260D-02-0.227D-02 0.116D-01 0.868D-01 0.283D+00 0.626D+00 Coeff: -0.202D-05 0.385D-04 0.116D-04-0.434D-04-0.385D-03-0.178D-02 Coeff: -0.260D-02-0.227D-02 0.116D-01 0.868D-01 0.283D+00 0.626D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.42D-09 MaxDP=2.93D-07 DE= 1.15D-10 OVMax= 5.03D-07 Error on total polarization charges = 0.01234 SCF Done: E(RB3LYP) = -3298.61556336 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0283 KE= 3.207767826714D+03 PE=-2.247674948159D+04 EE= 8.616556848122D+03 Leave Link 502 at Sat Jan 4 23:22:15 2025, MaxMem= 4026531840 cpu: 1855.6 elap: 82.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:22:15 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= 42778 NPrTT= 267116 LenC2= 26099 LenP2D= 79081. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 272 Leave Link 701 at Sat Jan 4 23:22:18 2025, MaxMem= 4026531840 cpu: 70.6 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:22:18 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:22:29 2025, MaxMem= 4026531840 cpu: 264.4 elap: 11.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.28610734D-01-8.63554710D+00-1.80263332D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001450394 -0.005289061 -0.002473664 2 6 -0.000062303 0.001131357 -0.000152827 3 6 0.000146894 0.001098161 -0.000716970 4 8 -0.002673136 -0.000026880 0.000718669 5 6 0.000059961 -0.000351800 -0.001659460 6 16 -0.000205681 -0.001740251 -0.001600162 7 1 0.000094233 0.000647545 -0.001161839 8 1 -0.000663706 -0.000049412 -0.000347113 9 1 0.000634847 0.000868773 0.001063677 10 1 -0.000274616 0.000400017 0.000223390 11 7 -0.001974635 -0.003281875 0.003731508 12 6 0.004237425 -0.008823374 -0.001834264 13 6 0.002688295 -0.002963790 0.003424019 14 8 0.000196446 0.007344650 -0.004472595 15 6 -0.001008894 0.000537184 0.001423091 16 16 -0.000173738 0.000840765 0.003681906 17 1 0.000723734 0.000081464 0.000954650 18 1 0.000874215 0.001739511 0.001222503 19 1 0.000062082 0.001736916 -0.002403254 20 1 0.000698984 -0.000552917 0.000096086 21 7 -0.001380352 0.003781577 -0.000170357 22 6 -0.001091874 -0.006635354 -0.001947413 23 6 -0.006497669 -0.004490924 -0.002952749 24 8 0.005364127 0.007727074 -0.000112017 25 6 -0.002228189 0.003544072 0.002294044 26 6 -0.000529342 -0.000260326 0.002412918 27 7 -0.000148161 -0.000732302 0.000025595 28 6 -0.000164038 -0.000192243 0.000214088 29 6 0.000061769 0.001431396 -0.000943587 30 7 0.003514301 -0.007962050 -0.006091873 31 1 -0.000393745 0.000069103 0.001245987 32 1 -0.001376205 0.000661528 -0.001160296 33 1 0.000237856 -0.002103671 -0.000190677 34 1 0.001460685 0.001150365 0.000870429 35 1 0.000025076 -0.000182671 0.000582991 36 1 -0.000259630 0.001649123 -0.000415382 37 1 -0.000107970 -0.000500652 0.000250783 38 7 0.003596065 0.006135440 0.001579470 39 6 0.006522920 -0.003997626 -0.010210885 40 6 -0.002499866 0.001109667 -0.001327661 41 8 -0.003980800 -0.001627775 0.003340986 42 6 0.003333853 -0.003055509 0.006532560 43 6 0.000988588 -0.002071502 0.000878065 44 7 0.000782916 -0.000137972 0.000945341 45 6 -0.008507511 0.002454922 -0.000098287 46 6 0.005067657 0.007701429 0.006129800 47 7 -0.001857818 -0.016489926 -0.007655390 48 1 0.001247389 0.000712266 0.000679560 49 1 -0.002587928 0.001710194 -0.002694881 50 1 -0.002172881 -0.001572491 -0.003048641 51 1 0.000707308 0.000659934 0.000414713 52 1 -0.000411965 0.000563129 -0.000363203 53 1 0.001417278 0.000831726 0.000646679 54 1 -0.000587653 -0.000129362 -0.000071714 55 30 -0.002884841 0.012904763 0.002060149 56 6 -0.007788338 0.006077632 0.006013215 57 8 0.004574094 -0.001016647 -0.000423570 58 6 0.002915350 -0.004348061 -0.003140795 59 1 0.000777364 0.000178709 0.000771137 60 1 0.001937236 0.000754879 0.000291253 61 1 0.000424850 0.000510154 0.000071764 62 7 0.002043311 -0.000499843 0.001437502 63 1 -0.002326723 0.000562555 0.000291295 64 1 0.001599731 -0.000220674 -0.001091541 65 6 0.008837117 -0.005089157 -0.006369313 66 8 -0.004440140 0.003801313 0.000441064 67 6 -0.004884650 0.000509555 0.003532725 68 1 -0.000301906 0.000702081 -0.000836705 69 1 -0.000449583 0.002055755 -0.000202481 70 1 0.000143243 0.000615401 -0.000064245 71 7 -0.006851427 0.004478779 -0.002575801 72 1 -0.003630133 0.001806920 -0.006770765 73 1 0.006139600 -0.004207633 0.009376791 74 6 0.009942850 0.004316108 -0.000862046 75 8 -0.002001560 -0.003549576 0.000176490 76 6 -0.005556446 -0.001271285 0.001827381 77 1 0.000465182 -0.001092330 0.000189180 78 1 -0.000170066 -0.002056191 -0.000732772 79 1 0.000154547 -0.000529305 -0.000454179 80 7 0.001407798 0.003224581 0.004492672 81 1 0.007259851 0.002757709 0.003121709 82 1 -0.008846071 -0.004044205 -0.003997260 83 6 0.005835489 -0.000193341 -0.009015788 84 8 -0.003159241 -0.002637174 0.005778768 85 6 -0.004025519 0.003488768 0.003360735 86 1 0.000781467 -0.000882891 0.000423256 87 1 0.002372064 -0.002783166 0.000255390 88 1 -0.000353404 -0.000385941 -0.000371649 89 7 0.001026665 0.003006607 0.004934348 90 1 -0.002631824 -0.003764874 0.006399654 91 1 0.002189863 0.003722449 -0.007643916 ------------------------------------------------------------------- Cartesian Forces: Max 0.016489926 RMS 0.003473474 Leave Link 716 at Sat Jan 4 23:22:29 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. Internal Forces: Max 0.013210527 RMS 0.002803680 Search for a local minimum. Step number 9 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28037D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 2.25D-02 DEPred=-9.12D-03 R=-2.47D+00 Trust test=-2.47D+00 RLast= 9.74D-01 DXMaxT set to 7.14D-01 ITU= -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00297 0.00318 0.00351 Eigenvalues --- 0.00361 0.00365 0.00372 0.00407 0.00412 Eigenvalues --- 0.00469 0.00486 0.00489 0.00501 0.00504 Eigenvalues --- 0.00660 0.00660 0.00660 0.00660 0.00727 Eigenvalues --- 0.00904 0.01178 0.01203 0.01213 0.01237 Eigenvalues --- 0.01307 0.01319 0.01328 0.01335 0.01364 Eigenvalues --- 0.01375 0.01381 0.01387 0.01410 0.01477 Eigenvalues --- 0.01499 0.01541 0.01949 0.02059 0.02083 Eigenvalues --- 0.02107 0.02123 0.02174 0.02199 0.02263 Eigenvalues --- 0.02333 0.02353 0.02354 0.02354 0.02355 Eigenvalues --- 0.02358 0.02363 0.02376 0.02477 0.02482 Eigenvalues --- 0.02545 0.02551 0.02552 0.02553 0.02797 Eigenvalues --- 0.02798 0.03278 0.04061 0.04102 0.04137 Eigenvalues --- 0.04474 0.04547 0.04590 0.04636 0.04845 Eigenvalues --- 0.05019 0.05082 0.05217 0.05369 0.05517 Eigenvalues --- 0.05852 0.05912 0.06044 0.06300 0.06353 Eigenvalues --- 0.06593 0.06870 0.07241 0.07254 0.07262 Eigenvalues --- 0.07275 0.07506 0.07512 0.07520 0.07543 Eigenvalues --- 0.08527 0.08910 0.09419 0.09698 0.09894 Eigenvalues --- 0.10742 0.11238 0.11370 0.12129 0.12211 Eigenvalues --- 0.12921 0.13021 0.13350 0.13832 0.13927 Eigenvalues --- 0.14653 0.15636 0.15954 0.15994 0.15994 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16010 0.16066 0.16359 Eigenvalues --- 0.16935 0.17029 0.17659 0.17805 0.18174 Eigenvalues --- 0.18266 0.18419 0.18611 0.18995 0.19929 Eigenvalues --- 0.20868 0.21573 0.21969 0.22002 0.22023 Eigenvalues --- 0.22053 0.22092 0.22146 0.22281 0.22648 Eigenvalues --- 0.22753 0.23423 0.23532 0.23594 0.24707 Eigenvalues --- 0.24841 0.24934 0.24977 0.24990 0.24995 Eigenvalues --- 0.24996 0.24997 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25082 Eigenvalues --- 0.25208 0.25295 0.25381 0.25507 0.28973 Eigenvalues --- 0.29070 0.29303 0.29376 0.29417 0.29463 Eigenvalues --- 0.29678 0.29712 0.31550 0.31552 0.31557 Eigenvalues --- 0.31812 0.32005 0.32057 0.33297 0.33330 Eigenvalues --- 0.33423 0.33507 0.34688 0.34787 0.34799 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34824 0.35850 Eigenvalues --- 0.35868 0.35934 0.35983 0.35993 0.36007 Eigenvalues --- 0.36024 0.36030 0.36053 0.36061 0.36095 Eigenvalues --- 0.36112 0.36112 0.36140 0.36190 0.36438 Eigenvalues --- 0.37890 0.41470 0.42463 0.44858 0.45231 Eigenvalues --- 0.45969 0.45972 0.45972 0.45973 0.45973 Eigenvalues --- 0.45973 0.45974 0.45975 0.47904 0.48228 Eigenvalues --- 0.50998 0.51249 0.51327 0.51379 0.51459 Eigenvalues --- 0.51556 0.54011 0.54052 0.54702 0.54981 Eigenvalues --- 0.55022 0.55029 0.56009 0.56292 0.56914 Eigenvalues --- 0.58294 0.58340 0.58373 0.91499 0.91504 Eigenvalues --- 0.91508 0.93247 0.97327 0.97494 0.97824 Eigenvalues --- 0.97904 2.46223 RFO step: Lambda=-3.02804779D-02 EMin= 2.29941493D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.16932045 RMS(Int)= 0.00619599 Iteration 2 RMS(Cart)= 0.01046020 RMS(Int)= 0.00021546 Iteration 3 RMS(Cart)= 0.00013865 RMS(Int)= 0.00017844 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017844 ITry= 1 IFail=0 DXMaxC= 7.93D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75041 0.00091 0.00000 0.00193 0.00193 2.75234 R2 1.91031 -0.00060 0.00000 0.00091 0.00091 1.91122 R3 2.58014 0.00054 0.00000 -0.01163 -0.01163 2.56851 R4 2.91566 0.00022 0.00000 0.00116 0.00116 2.91682 R5 2.91525 -0.00034 0.00000 -0.00298 -0.00298 2.91227 R6 2.06630 0.00017 0.00000 0.00072 0.00072 2.06702 R7 2.32586 -0.00056 0.00000 -0.00127 -0.00127 2.32459 R8 2.55997 -0.00091 0.00000 -0.00240 -0.00240 2.55757 R9 3.49386 -0.00016 0.00000 -0.00051 -0.00051 3.49335 R10 2.06774 0.00017 0.00000 0.00082 0.00082 2.06856 R11 2.06907 0.00044 0.00000 0.00147 0.00147 2.07054 R12 4.39443 0.00175 0.00000 0.02027 0.02027 4.41470 R13 2.76044 -0.00017 0.00000 0.00124 0.00124 2.76167 R14 1.91231 -0.00052 0.00000 0.00092 0.00092 1.91323 R15 2.58976 0.00119 0.00000 -0.01251 -0.01251 2.57725 R16 2.91966 0.00075 0.00000 0.00444 0.00444 2.92410 R17 2.91104 -0.00139 0.00000 -0.00664 -0.00664 2.90441 R18 2.06058 -0.00003 0.00000 0.00094 0.00094 2.06152 R19 2.31797 -0.00020 0.00000 0.00060 0.00060 2.31857 R20 2.60354 -0.00381 0.00000 -0.01676 -0.01676 2.58678 R21 3.49864 0.00035 0.00000 0.00328 0.00328 3.50191 R22 2.05969 -0.00016 0.00000 0.00081 0.00081 2.06050 R23 2.07033 0.00008 0.00000 0.00110 0.00110 2.07143 R24 4.42907 0.00242 0.00000 0.02195 0.02195 4.45101 R25 2.75230 0.00062 0.00000 -0.00319 -0.00319 2.74911 R26 1.91202 -0.00044 0.00000 0.00104 0.00104 1.91306 R27 2.59130 0.00073 0.00000 -0.01142 -0.01142 2.57988 R28 2.91185 0.00126 0.00000 0.00640 0.00640 2.91825 R29 2.92483 0.00315 0.00000 0.00802 0.00802 2.93285 R30 2.06255 0.00044 0.00000 0.00166 0.00166 2.06421 R31 2.32031 0.00116 0.00000 0.00241 0.00241 2.32272 R32 2.58805 -0.00358 0.00000 -0.01653 -0.01653 2.57152 R33 2.83115 -0.00185 0.00000 -0.00673 -0.00673 2.82442 R34 2.07105 0.00048 0.00000 0.00150 0.00150 2.07255 R35 2.06756 0.00024 0.00000 0.00135 0.00135 2.06891 R36 2.62383 -0.00262 0.00000 -0.00434 -0.00433 2.61950 R37 2.58118 0.00455 0.00000 0.00740 0.00740 2.58858 R38 2.55328 -0.00198 0.00000 -0.00093 -0.00093 2.55235 R39 1.91213 0.00052 0.00000 0.00089 0.00089 1.91301 R40 2.62359 -0.00136 0.00000 -0.00665 -0.00666 2.61693 R41 2.04055 -0.00002 0.00000 0.00024 0.00024 2.04079 R42 2.50524 0.00060 0.00000 0.00019 0.00018 2.50542 R43 2.04070 -0.00018 0.00000 -0.00050 -0.00050 2.04020 R44 3.95420 0.00224 0.00000 0.01499 0.01499 3.96919 R45 2.74959 -0.00126 0.00000 -0.00478 -0.00478 2.74481 R46 1.91105 -0.00005 0.00000 0.00243 0.00243 1.91347 R47 2.59212 0.00007 0.00000 -0.01130 -0.01130 2.58082 R48 2.92056 0.00095 0.00000 0.00280 0.00280 2.92336 R49 2.96834 -0.00671 0.00000 -0.02090 -0.02090 2.94744 R50 2.06060 -0.00018 0.00000 0.00239 0.00239 2.06299 R51 2.32171 0.00022 0.00000 0.00056 0.00056 2.32226 R52 2.57770 -0.00443 0.00000 -0.01476 -0.01476 2.56294 R53 2.83626 -0.00333 0.00000 -0.00849 -0.00849 2.82777 R54 2.06690 0.00086 0.00000 0.00320 0.00320 2.07011 R55 2.07135 -0.00025 0.00000 0.00024 0.00024 2.07159 R56 2.61070 0.00427 0.00000 0.00605 0.00602 2.61672 R57 2.60231 -0.00895 0.00000 -0.01218 -0.01219 2.59012 R58 2.54445 0.00342 0.00000 0.00694 0.00695 2.55140 R59 1.91189 0.00064 0.00000 0.00114 0.00114 1.91303 R60 2.64004 -0.00638 0.00000 -0.01443 -0.01441 2.62563 R61 2.04036 0.00012 0.00000 0.00001 0.00001 2.04036 R62 2.50459 -0.00036 0.00000 -0.00023 -0.00020 2.50439 R63 2.03969 -0.00011 0.00000 -0.00043 -0.00043 2.03926 R64 4.08172 -0.00349 0.00000 -0.02206 -0.02206 4.05966 R65 2.32539 0.00124 0.00000 0.00590 0.00590 2.33129 R66 2.86832 0.00270 0.00000 0.00089 0.00089 2.86921 R67 2.07054 0.00025 0.00000 0.00141 0.00141 2.07194 R68 2.06649 -0.00027 0.00000 0.00183 0.00183 2.06832 R69 2.06489 -0.00008 0.00000 -0.00158 -0.00158 2.06331 R70 1.90754 -0.00023 0.00000 -0.00031 -0.00031 1.90722 R71 1.91044 0.00039 0.00000 0.00099 0.00099 1.91143 R72 2.32061 0.00178 0.00000 0.00666 0.00666 2.32726 R73 2.86951 0.00253 0.00000 0.00079 0.00079 2.87029 R74 2.07061 0.00025 0.00000 0.00138 0.00138 2.07199 R75 2.06697 -0.00048 0.00000 0.00152 0.00152 2.06849 R76 2.06460 -0.00002 0.00000 -0.00149 -0.00149 2.06310 R77 1.90907 0.00070 0.00000 -0.00005 -0.00005 1.90903 R78 1.90829 0.00029 0.00000 0.00102 0.00102 1.90931 R79 2.32105 0.00095 0.00000 0.00558 0.00558 2.32663 R80 2.86484 0.00296 0.00000 0.00092 0.00092 2.86576 R81 2.07046 0.00027 0.00000 0.00140 0.00140 2.07186 R82 2.06653 -0.00040 0.00000 0.00154 0.00154 2.06808 R83 2.06444 -0.00005 0.00000 -0.00149 -0.00149 2.06296 R84 1.90709 0.00023 0.00000 0.00107 0.00107 1.90817 R85 1.90879 0.00010 0.00000 0.00114 0.00114 1.90994 R86 2.32415 0.00201 0.00000 0.00583 0.00583 2.32998 R87 2.86303 0.00188 0.00000 -0.00035 -0.00035 2.86268 R88 2.07187 -0.00016 0.00000 0.00062 0.00062 2.07250 R89 2.05762 0.00313 0.00000 0.00725 0.00725 2.06486 R90 2.06532 -0.00034 0.00000 -0.00207 -0.00207 2.06325 R91 1.90766 -0.00006 0.00000 0.00006 0.00006 1.90772 R92 1.90912 0.00036 0.00000 0.00159 0.00159 1.91071 A1 2.06517 -0.00095 0.00000 -0.00080 -0.00084 2.06432 A2 2.12960 0.00155 0.00000 0.00573 0.00569 2.13529 A3 2.08777 -0.00062 0.00000 -0.00550 -0.00554 2.08222 A4 1.91681 0.00033 0.00000 -0.00009 -0.00009 1.91672 A5 1.88875 0.00022 0.00000 0.00174 0.00174 1.89049 A6 1.87089 -0.00050 0.00000 -0.00469 -0.00469 1.86620 A7 1.95051 -0.00040 0.00000 -0.00072 -0.00072 1.94979 A8 1.91701 0.00021 0.00000 0.00258 0.00258 1.91958 A9 1.91798 0.00013 0.00000 0.00099 0.00099 1.91897 A10 2.11634 -0.00003 0.00000 -0.00072 -0.00072 2.11562 A11 2.01932 -0.00027 0.00000 -0.00195 -0.00195 2.01737 A12 2.14748 0.00029 0.00000 0.00271 0.00271 2.15019 A13 1.99034 -0.00020 0.00000 -0.00286 -0.00286 1.98748 A14 1.87292 0.00007 0.00000 0.00158 0.00158 1.87450 A15 1.89787 0.00026 0.00000 0.00043 0.00043 1.89830 A16 1.90451 0.00021 0.00000 0.00328 0.00328 1.90780 A17 1.90185 0.00014 0.00000 0.00389 0.00389 1.90575 A18 1.89421 -0.00051 0.00000 -0.00672 -0.00672 1.88749 A19 1.73235 0.00106 0.00000 0.01452 0.01452 1.74687 A20 2.05423 -0.00144 0.00000 -0.00074 -0.00075 2.05348 A21 2.15259 0.00178 0.00000 0.00538 0.00537 2.15797 A22 2.07625 -0.00034 0.00000 -0.00473 -0.00473 2.07152 A23 1.86050 0.00053 0.00000 0.00139 0.00133 1.86183 A24 1.91398 -0.00011 0.00000 0.00116 0.00113 1.91511 A25 1.86483 -0.00068 0.00000 -0.01004 -0.01006 1.85477 A26 2.02558 -0.00018 0.00000 0.01006 0.01005 2.03563 A27 1.88410 -0.00055 0.00000 -0.01122 -0.01126 1.87284 A28 1.90801 0.00091 0.00000 0.00668 0.00670 1.91471 A29 2.09024 0.00364 0.00000 0.01127 0.01127 2.10151 A30 2.03544 -0.00190 0.00000 -0.00771 -0.00771 2.02773 A31 2.15111 -0.00176 0.00000 -0.00329 -0.00329 2.14782 A32 1.96464 -0.00196 0.00000 -0.00530 -0.00531 1.95934 A33 1.87434 0.00062 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-0.00007 0.00000 -0.00107 -0.00110 3.13000 D171 -3.12080 0.00105 0.00000 -0.00253 -0.00259 -3.12339 D172 -0.00186 0.00001 0.00000 -0.00105 -0.00118 -0.00304 D173 0.01209 0.00050 0.00000 -0.00452 -0.00458 0.00751 D174 3.13102 -0.00054 0.00000 -0.00304 -0.00316 3.12786 D175 0.01230 -0.00068 0.00000 0.00967 0.00959 0.02188 D176 -3.12238 0.00035 0.00000 0.00362 0.00346 -3.11892 D177 -3.13330 -0.00054 0.00000 0.00789 0.00787 -3.12543 D178 0.01521 0.00049 0.00000 0.00184 0.00174 0.01695 D179 -0.00508 -0.00088 0.00000 0.01016 0.01029 0.00521 D180 3.02753 -0.00197 0.00000 -0.00991 -0.01049 3.01704 D181 -3.12536 0.00004 0.00000 0.00840 0.00862 -3.11674 D182 -0.09275 -0.00105 0.00000 -0.01167 -0.01217 -0.10492 D183 -0.00444 0.00092 0.00000 -0.01207 -0.01208 -0.01653 D184 -2.98336 0.00173 0.00000 0.00180 0.00132 -2.98205 D185 3.13000 -0.00015 0.00000 -0.00586 -0.00575 3.12425 D186 0.15108 0.00066 0.00000 0.00801 0.00765 0.15873 D187 0.80457 -0.00178 0.00000 0.02536 0.02592 0.83048 D188 3.00472 0.00143 0.00000 0.07654 0.07695 3.08167 D189 -1.20214 -0.00001 0.00000 0.07294 0.07200 -1.13014 D190 -2.50728 -0.00241 0.00000 0.00792 0.00846 -2.49882 D191 -0.30712 0.00079 0.00000 0.05910 0.05950 -0.24763 D192 1.76921 -0.00064 0.00000 0.05550 0.05454 1.82375 D193 -1.56189 -0.00019 0.00000 -0.00438 -0.00441 -1.56630 D194 0.53512 -0.00005 0.00000 -0.00474 -0.00473 0.53039 D195 2.64969 0.00046 0.00000 0.00432 0.00431 2.65400 D196 1.56019 -0.00030 0.00000 -0.00596 -0.00597 1.55422 D197 -2.62598 -0.00016 0.00000 -0.00632 -0.00629 -2.63227 D198 -0.51141 0.00035 0.00000 0.00275 0.00275 -0.50866 D199 -1.56656 -0.00015 0.00000 -0.00289 -0.00293 -1.56949 D200 0.53064 -0.00001 0.00000 -0.00360 -0.00360 0.52703 D201 2.64546 0.00050 0.00000 0.00539 0.00536 2.65082 D202 1.56554 -0.00032 0.00000 -0.00659 -0.00658 1.55897 D203 -2.62044 -0.00017 0.00000 -0.00729 -0.00725 -2.62769 D204 -0.50562 0.00033 0.00000 0.00169 0.00171 -0.50391 D205 -1.56120 -0.00017 0.00000 -0.00334 -0.00337 -1.56457 D206 0.53628 -0.00002 0.00000 -0.00375 -0.00374 0.53254 D207 2.65088 0.00050 0.00000 0.00539 0.00538 2.65626 D208 1.55987 -0.00032 0.00000 -0.00597 -0.00598 1.55389 D209 -2.62584 -0.00017 0.00000 -0.00638 -0.00635 -2.63219 D210 -0.51123 0.00035 0.00000 0.00276 0.00277 -0.50847 D211 -1.55615 -0.00008 0.00000 0.00429 0.00419 -1.55196 D212 0.54772 0.00010 0.00000 0.00109 0.00103 0.54875 D213 2.66026 0.00039 0.00000 0.01220 0.01212 2.67238 D214 1.56434 0.00012 0.00000 -0.00761 -0.00755 1.55679 D215 -2.61497 0.00030 0.00000 -0.01081 -0.01071 -2.62568 D216 -0.50243 0.00059 0.00000 0.00030 0.00038 -0.50205 Item Value Threshold Converged? Maximum Force 0.013211 0.000450 NO RMS Force 0.002804 0.000300 NO Maximum Displacement 0.792611 0.001800 NO RMS Displacement 0.173532 0.001200 NO Predicted change in Energy=-1.514982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:22:29 2025, MaxMem= 4026531840 cpu: 2.6 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.869781 3.279306 -0.741609 2 6 0 2.634923 3.134949 -1.500297 3 6 0 2.573332 4.207295 -2.608775 4 8 0 2.865634 5.379777 -2.378485 5 6 0 1.449251 3.256054 -0.523295 6 16 0 -0.205433 3.090257 -1.330672 7 1 0 3.852769 3.841594 0.098881 8 1 0 2.650260 2.136434 -1.946582 9 1 0 1.564572 2.470625 0.230379 10 1 0 1.507402 4.225994 -0.016983 11 7 0 -2.561386 9.569108 0.719559 12 6 0 -2.006632 8.463277 1.497451 13 6 0 -0.748753 9.010945 2.213098 14 8 0 -0.850388 9.595999 3.286758 15 6 0 -1.804799 7.239974 0.589158 16 16 0 -0.891362 5.873357 1.444782 17 1 0 -2.095076 9.816304 -0.144429 18 1 0 -2.743390 8.231759 2.267954 19 1 0 -2.791980 6.888297 0.287983 20 1 0 -1.273065 7.530759 -0.324218 21 7 0 -2.774047 -3.533368 2.122070 22 6 0 -3.012101 -2.110767 1.932624 23 6 0 -3.304997 -1.739798 0.462468 24 8 0 -4.153846 -0.896651 0.180824 25 6 0 -1.781827 -1.317285 2.447896 26 6 0 -1.945554 0.165704 2.359413 27 7 0 -2.769779 0.908863 3.189995 28 6 0 -1.413103 1.076992 1.486225 29 6 0 -2.714604 2.203003 2.807370 30 7 0 -1.900696 2.341679 1.770019 31 1 0 -1.823774 -3.865617 2.229025 32 1 0 -3.903360 -1.839059 2.502732 33 1 0 -1.589174 -1.619725 3.484367 34 1 0 -0.906741 -1.598743 1.853225 35 1 0 -3.322301 0.554969 3.960887 36 1 0 -0.735927 0.913591 0.660999 37 1 0 -3.265171 2.994429 3.293288 38 7 0 -7.285426 0.434911 -0.679702 39 6 0 -7.458326 1.621246 -1.499729 40 6 0 -8.651596 1.550704 -2.481697 41 8 0 -9.285099 2.570140 -2.745502 42 6 0 -6.156804 1.991610 -2.275349 43 6 0 -5.254612 2.932898 -1.541041 44 7 0 -5.656611 4.168089 -1.061329 45 6 0 -3.937868 2.830328 -1.174582 46 6 0 -4.616096 4.744676 -0.422770 47 7 0 -3.544230 3.967389 -0.479861 48 1 0 -6.638582 -0.290413 -0.963938 49 1 0 -7.728949 2.426160 -0.813684 50 1 0 -5.575716 1.086822 -2.484431 51 1 0 -6.436726 2.415359 -3.246852 52 1 0 -6.575479 4.581302 -1.160111 53 1 0 -3.259082 2.009134 -1.349718 54 1 0 -4.682336 5.708107 0.058826 55 30 0 -1.578727 3.886175 0.383451 56 6 0 5.046278 2.740993 -1.158134 57 8 0 5.134862 2.084412 -2.198801 58 6 0 6.234566 3.036399 -0.260358 59 1 0 6.714481 3.966046 -0.588364 60 1 0 5.944566 3.152724 0.788601 61 1 0 6.961027 2.226317 -0.350789 62 7 0 2.175079 3.768104 -3.825418 63 1 0 1.985768 2.794894 -4.014174 64 1 0 2.035690 4.435361 -4.572706 65 6 0 -3.648922 10.294921 1.107462 66 8 0 -4.275410 10.058449 2.141033 67 6 0 -4.008533 11.429828 0.164222 68 1 0 -3.477198 12.338383 0.471492 69 1 0 -3.738552 11.210529 -0.873643 70 1 0 -5.081214 11.622141 0.229672 71 7 0 0.426987 8.926161 1.517231 72 1 0 0.631789 8.134139 0.924533 73 1 0 1.156829 9.602874 1.691065 74 6 0 -3.803043 -4.428885 2.177111 75 8 0 -4.974911 -4.075333 2.044529 76 6 0 -3.381950 -5.871517 2.380223 77 1 0 -3.218821 -6.341880 1.403392 78 1 0 -2.458047 -5.957137 2.960515 79 1 0 -4.184824 -6.408555 2.888874 80 7 0 -2.514701 -2.347461 -0.463776 81 1 0 -2.078432 -3.241561 -0.290958 82 1 0 -2.426934 -1.942607 -1.385673 83 6 0 -7.992183 0.274645 0.477873 84 8 0 -8.795729 1.124064 0.869053 85 6 0 -7.745904 -1.030041 1.207224 86 1 0 -8.444736 -1.789349 0.835905 87 1 0 -6.726937 -1.397767 1.064285 88 1 0 -7.938142 -0.880949 2.271600 89 7 0 -8.934328 0.336329 -3.015329 90 1 0 -8.289045 -0.439290 -2.981254 91 1 0 -9.804817 0.204818 -3.512608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0464451 0.0311076 0.0227291 Leave Link 202 at Sat Jan 4 23:22:29 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7359.2138134935 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 7032 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.26D-11 GePol: Maximum weight of points = 0.21396 GePol: Number of points with low weight = 459 GePol: Fraction of low-weight points (<1% of avg) = 6.53% GePol: Cavity surface area = 906.023 Ang**2 GePol: Cavity volume = 990.364 Ang**3 Leave Link 301 at Sat Jan 4 23:22:29 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26096 LenP2D= 79188. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.10D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 790 790 790 790 790 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:22:30 2025, MaxMem= 4026531840 cpu: 21.5 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:22:30 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.012421 0.020408 -0.050308 Rot= 0.999997 -0.001829 0.000482 -0.001319 Ang= -0.26 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.36511432279 Leave Link 401 at Sat Jan 4 23:22:33 2025, MaxMem= 4026531840 cpu: 63.8 elap: 2.7 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 148347072. Iteration 1 A*A^-1 deviation from unit magnitude is 2.09D-14 for 857. Iteration 1 A*A^-1 deviation from orthogonality is 1.07D-14 for 6901 1747. Iteration 1 A^-1*A deviation from unit magnitude is 1.87D-14 for 857. Iteration 1 A^-1*A deviation from orthogonality is 4.87D-14 for 4961 4870. E= -3298.52633916968 DIIS: error= 5.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.52633916968 IErMin= 1 ErrMin= 5.28D-03 ErrMax= 5.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-02 BMatP= 6.59D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.769 Goal= None Shift= 0.000 GapD= 0.769 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.05D-04 MaxDP=4.03D-02 OVMax= 4.34D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.04D-04 CP: 9.99D-01 E= -3298.63869991780 Delta-E= -0.112360748119 Rises=F Damp=F DIIS: error= 8.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.63869991780 IErMin= 2 ErrMin= 8.05D-04 ErrMax= 8.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 6.59D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.05D-03 Coeff-Com: -0.599D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.594D-01 0.106D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.91D-05 MaxDP=6.12D-03 DE=-1.12D-01 OVMax= 8.91D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.98D-05 CP: 9.99D-01 1.08D+00 E= -3298.63902522361 Delta-E= -0.000325305815 Rises=F Damp=F DIIS: error= 1.37D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.63902522361 IErMin= 2 ErrMin= 8.05D-04 ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 1.04D-03 IDIUse=3 WtCom= 2.13D-01 WtEn= 7.87D-01 Coeff-Com: -0.450D-01 0.632D+00 0.413D+00 Coeff-En: 0.000D+00 0.406D+00 0.594D+00 Coeff: -0.959D-02 0.454D+00 0.556D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.91D-05 MaxDP=7.12D-03 DE=-3.25D-04 OVMax= 9.85D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.16D-05 CP: 9.99D-01 1.09D+00 3.16D-01 E= -3298.63971656049 Delta-E= -0.000691336878 Rises=F Damp=F DIIS: error= 9.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.63971656049 IErMin= 2 ErrMin= 8.05D-04 ErrMax= 9.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-04 BMatP= 1.04D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.09D-03 Coeff-Com: -0.129D-01 0.150D+00 0.396D+00 0.466D+00 Coeff-En: 0.000D+00 0.000D+00 0.352D+00 0.648D+00 Coeff: -0.128D-01 0.149D+00 0.396D+00 0.468D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=3.35D-03 DE=-6.91D-04 OVMax= 4.48D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.96D-06 CP: 9.99D-01 1.09D+00 5.92D-01 5.74D-01 E= -3298.64030050674 Delta-E= -0.000583946246 Rises=F Damp=F DIIS: error= 9.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.64030050674 IErMin= 5 ErrMin= 9.74D-05 ErrMax= 9.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 7.53D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-02 0.229D-01 0.179D+00 0.255D+00 0.546D+00 Coeff: -0.291D-02 0.229D-01 0.179D+00 0.255D+00 0.546D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=3.76D-04 DE=-5.84D-04 OVMax= 5.34D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.69D-06 CP: 9.99D-01 1.09D+00 6.00D-01 6.15D-01 7.07D-01 E= -3298.64030990587 Delta-E= -0.000009399131 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.64030990587 IErMin= 6 ErrMin= 2.59D-05 ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-07 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-03-0.116D-01 0.259D-01 0.504D-01 0.244D+00 0.691D+00 Coeff: 0.454D-03-0.116D-01 0.259D-01 0.504D-01 0.244D+00 0.691D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=1.58D-04 DE=-9.40D-06 OVMax= 2.16D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.05D-07 CP: 9.99D-01 1.09D+00 6.05D-01 6.22D-01 7.52D-01 CP: 7.31D-01 E= -3298.64031051710 Delta-E= -0.000000611228 Rises=F Damp=F DIIS: error= 9.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.64031051710 IErMin= 7 ErrMin= 9.27D-06 ErrMax= 9.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 7.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-03-0.817D-02 0.291D-02 0.119D-01 0.103D+00 0.393D+00 Coeff-Com: 0.497D+00 Coeff: 0.435D-03-0.817D-02 0.291D-02 0.119D-01 0.103D+00 0.393D+00 Coeff: 0.497D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.41D-07 MaxDP=5.03D-05 DE=-6.11D-07 OVMax= 7.18D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.14D-07 CP: 9.99D-01 1.09D+00 6.06D-01 6.24D-01 7.58D-01 CP: 7.72D-01 6.68D-01 E= -3298.64031061749 Delta-E= -0.000000100394 Rises=F Damp=F DIIS: error= 4.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.64031061749 IErMin= 8 ErrMin= 4.24D-06 ErrMax= 4.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-03-0.328D-02-0.786D-03 0.175D-02 0.319D-01 0.148D+00 Coeff-Com: 0.273D+00 0.549D+00 Coeff: 0.193D-03-0.328D-02-0.786D-03 0.175D-02 0.319D-01 0.148D+00 Coeff: 0.273D+00 0.549D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=2.17D-05 DE=-1.00D-07 OVMax= 3.11D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 9.99D-01 1.09D+00 6.05D-01 6.24D-01 7.62D-01 CP: 7.79D-01 7.19D-01 7.51D-01 E= -3298.64031062501 Delta-E= -0.000000007522 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.64031062501 IErMin= 9 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-04-0.201D-03-0.121D-02-0.167D-02-0.367D-02 0.324D-02 Coeff-Com: 0.547D-01 0.336D+00 0.612D+00 Coeff: 0.229D-04-0.201D-03-0.121D-02-0.167D-02-0.367D-02 0.324D-02 Coeff: 0.547D-01 0.336D+00 0.612D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.50D-08 MaxDP=7.49D-06 DE=-7.52D-09 OVMax= 7.49D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.68D-08 CP: 9.99D-01 1.09D+00 6.05D-01 6.25D-01 7.62D-01 CP: 7.85D-01 7.35D-01 8.53D-01 7.37D-01 E= -3298.64031062698 Delta-E= -0.000000001974 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.64031062698 IErMin=10 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-11 BMatP= 2.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-05 0.164D-03-0.445D-03-0.832D-03-0.392D-02-0.968D-02 Coeff-Com: 0.274D-02 0.103D+00 0.262D+00 0.647D+00 Coeff: -0.437D-05 0.164D-03-0.445D-03-0.832D-03-0.392D-02-0.968D-02 Coeff: 0.274D-02 0.103D+00 0.262D+00 0.647D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.25D-06 DE=-1.97D-09 OVMax= 2.25D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 9.99D-01 1.09D+00 6.05D-01 6.25D-01 7.62D-01 CP: 7.85D-01 7.42D-01 8.70D-01 7.71D-01 7.56D-01 E= -3298.64031062709 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 8.29D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.64031062709 IErMin=11 ErrMin= 8.29D-08 ErrMax= 8.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 8.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-05 0.104D-03-0.139D-03-0.309D-03-0.180D-02-0.551D-02 Coeff-Com: -0.313D-02 0.261D-01 0.877D-01 0.342D+00 0.555D+00 Coeff: -0.424D-05 0.104D-03-0.139D-03-0.309D-03-0.180D-02-0.551D-02 Coeff: -0.313D-02 0.261D-01 0.877D-01 0.342D+00 0.555D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.45D-09 MaxDP=5.65D-07 DE=-1.09D-10 OVMax= 9.66D-07 Error on total polarization charges = 0.01238 SCF Done: E(RB3LYP) = -3298.64031063 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0283 KE= 3.207775146861D+03 PE=-2.248731669107D+04 EE= 8.621687420091D+03 Leave Link 502 at Sat Jan 4 23:23:51 2025, MaxMem= 4026531840 cpu: 1747.6 elap: 77.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:23:51 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= 42778 NPrTT= 267116 LenC2= 26096 LenP2D= 79188. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 284 Leave Link 701 at Sat Jan 4 23:23:54 2025, MaxMem= 4026531840 cpu: 70.6 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:23:54 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:24:05 2025, MaxMem= 4026531840 cpu: 266.6 elap: 11.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-5.63648302D-01-8.76042356D+00-1.26833750D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001907155 -0.001974012 0.001311392 2 6 0.000279427 0.000184321 -0.000137536 3 6 -0.000021929 -0.000268372 0.000139306 4 8 -0.001763369 0.000768480 0.000520014 5 6 0.000175393 -0.000002106 -0.000193020 6 16 -0.000228351 -0.001064604 -0.000295257 7 1 -0.000125494 0.000611539 -0.001101287 8 1 -0.000893075 0.000373563 -0.000479670 9 1 0.000404686 0.000639074 0.000535765 10 1 -0.000346902 0.000187867 -0.000331819 11 7 0.000247941 -0.002342242 -0.000708055 12 6 0.002135385 -0.004185199 0.000348483 13 6 0.003673409 -0.003817032 0.000254493 14 8 -0.000800164 0.006229727 -0.001932736 15 6 0.000340372 -0.000674210 0.000176228 16 16 -0.001625064 -0.001931385 0.002204882 17 1 0.000574609 0.000186680 0.001053296 18 1 0.001179833 0.000659225 0.000979282 19 1 -0.000427513 0.000835920 -0.001351007 20 1 0.000614170 -0.000320204 0.000194739 21 7 0.002220962 0.001450085 -0.000852367 22 6 -0.000897088 -0.003143634 -0.001003046 23 6 -0.001693691 -0.004798071 -0.001391981 24 8 0.002137562 0.006119458 -0.000083110 25 6 -0.001520409 0.000974689 0.000164778 26 6 0.000154062 -0.000094222 0.000028380 27 7 0.000725697 0.000150060 0.000015074 28 6 -0.001080960 -0.000074189 0.001115928 29 6 -0.000722090 0.001455642 -0.000367448 30 7 0.002294260 -0.003911928 -0.003088755 31 1 -0.000428223 0.000633374 0.001198376 32 1 -0.000172221 0.000209922 -0.000506067 33 1 -0.000341939 -0.000681941 -0.000179668 34 1 0.000613940 0.000200631 0.000513296 35 1 0.000329712 -0.000095417 0.000116655 36 1 0.000012226 0.000248199 0.000089814 37 1 -0.000055235 0.000011434 -0.000035947 38 7 0.002024640 0.001305632 -0.001283707 39 6 0.002799880 -0.000946159 -0.004159890 40 6 0.000036921 -0.002106711 -0.000466529 41 8 -0.002117093 -0.000010641 0.002182944 42 6 0.000466149 -0.000764068 0.001463184 43 6 0.000153277 -0.000314163 0.000911105 44 7 -0.000820445 -0.000560745 0.000878928 45 6 -0.002150052 0.001101359 0.000588911 46 6 0.002591835 0.002880254 0.000374506 47 7 0.001373731 -0.008387976 -0.001039017 48 1 0.002060665 0.001726375 0.001041102 49 1 -0.000926997 0.000607091 -0.001318785 50 1 -0.001545961 -0.000237332 -0.001742632 51 1 0.000216885 0.001440264 0.000385851 52 1 0.000007314 0.000107195 -0.000173208 53 1 0.000389018 0.000158204 0.000041806 54 1 0.000085201 0.000074896 -0.000151490 55 30 -0.001883639 0.009315429 0.000754335 56 6 -0.000096673 0.000269758 -0.000480989 57 8 0.001200888 0.000313908 0.000626421 58 6 0.000681541 -0.000735693 -0.000241713 59 1 0.000290442 -0.000122279 0.000061335 60 1 0.000561581 0.000098457 -0.000277478 61 1 0.000308529 -0.000015346 0.000104409 62 7 0.001700750 -0.000071297 -0.000341518 63 1 -0.001506332 0.000245231 0.000501926 64 1 0.000920847 -0.000101523 -0.000331205 65 6 -0.000247711 -0.000743177 0.000134410 66 8 -0.000689313 0.001245536 -0.000715282 67 6 -0.000918163 0.000310871 0.000361400 68 1 -0.000240667 0.000171807 -0.000085076 69 1 -0.000212368 0.000573240 0.000289670 70 1 -0.000186734 0.000242269 -0.000103608 71 7 -0.005937825 0.004595090 -0.002884001 72 1 -0.001545443 0.002272061 -0.004076938 73 1 0.003718124 -0.005171286 0.006968386 74 6 -0.000041289 0.000021736 -0.000110828 75 8 0.000001979 -0.001027292 -0.000132072 76 6 -0.000921319 -0.000471777 0.000298293 77 1 -0.000109010 -0.000296076 0.000111389 78 1 -0.000393736 -0.000498122 -0.000299789 79 1 -0.000022514 -0.000344511 0.000026960 80 7 0.000501628 0.003082598 0.002408583 81 1 0.004321716 0.002512230 0.002260228 82 1 -0.006069537 -0.003766022 -0.002379109 83 6 -0.002001077 0.000043576 -0.001305275 84 8 0.000690354 -0.001211184 0.000677254 85 6 0.000103704 0.000157635 0.001035151 86 1 0.000078170 -0.000016630 0.000173249 87 1 0.000792724 -0.000552958 0.000163655 88 1 -0.000052711 -0.000398290 0.000301738 89 7 -0.000743544 0.000982750 0.001942359 90 1 -0.002171301 -0.001536075 0.004940786 91 1 0.002410183 0.001800756 -0.004831541 ------------------------------------------------------------------- Cartesian Forces: Max 0.009315429 RMS 0.001821828 Leave Link 716 at Sat Jan 4 23:24:05 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 0.009590581 RMS 0.001776423 Search for a local minimum. Step number 10 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17764D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 DE= -2.25D-03 DEPred=-1.51D-03 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 1.2000D+00 1.0190D+00 Trust test= 1.48D+00 RLast= 3.40D-01 DXMaxT set to 1.02D+00 ITU= 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00296 0.00317 0.00347 Eigenvalues --- 0.00361 0.00365 0.00371 0.00407 0.00412 Eigenvalues --- 0.00468 0.00486 0.00488 0.00499 0.00505 Eigenvalues --- 0.00660 0.00660 0.00660 0.00660 0.00727 Eigenvalues --- 0.00877 0.01180 0.01202 0.01208 0.01245 Eigenvalues --- 0.01299 0.01314 0.01327 0.01333 0.01387 Eigenvalues --- 0.01399 0.01407 0.01408 0.01416 0.01473 Eigenvalues --- 0.01496 0.01535 0.01960 0.02059 0.02086 Eigenvalues --- 0.02104 0.02125 0.02175 0.02204 0.02262 Eigenvalues --- 0.02330 0.02342 0.02353 0.02354 0.02356 Eigenvalues --- 0.02362 0.02381 0.02398 0.02477 0.02483 Eigenvalues --- 0.02538 0.02551 0.02552 0.02553 0.02786 Eigenvalues --- 0.02798 0.03260 0.03992 0.04014 0.04081 Eigenvalues --- 0.04370 0.04548 0.04582 0.04645 0.04810 Eigenvalues --- 0.05068 0.05097 0.05247 0.05374 0.05488 Eigenvalues --- 0.05843 0.05905 0.06034 0.06286 0.06368 Eigenvalues --- 0.06523 0.06959 0.07096 0.07109 0.07114 Eigenvalues --- 0.07126 0.07518 0.07523 0.07530 0.07555 Eigenvalues --- 0.07846 0.09071 0.09496 0.09656 0.10476 Eigenvalues --- 0.10739 0.11205 0.11353 0.11843 0.12212 Eigenvalues --- 0.12953 0.12997 0.13373 0.13821 0.13921 Eigenvalues --- 0.14938 0.15591 0.15881 0.15987 0.15993 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16008 0.16019 0.16067 0.16385 Eigenvalues --- 0.17044 0.17047 0.17481 0.17733 0.18114 Eigenvalues --- 0.18170 0.18541 0.18735 0.19254 0.20241 Eigenvalues --- 0.21198 0.21813 0.21926 0.22005 0.22016 Eigenvalues --- 0.22043 0.22116 0.22170 0.22358 0.22734 Eigenvalues --- 0.22760 0.23501 0.23564 0.23958 0.24741 Eigenvalues --- 0.24863 0.24930 0.24975 0.24986 0.24993 Eigenvalues --- 0.24995 0.24997 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25050 0.25104 Eigenvalues --- 0.25190 0.25285 0.25441 0.25732 0.28972 Eigenvalues --- 0.29068 0.29310 0.29378 0.29421 0.29457 Eigenvalues --- 0.29686 0.29708 0.31549 0.31552 0.31553 Eigenvalues --- 0.31742 0.31990 0.32060 0.33302 0.33342 Eigenvalues --- 0.33422 0.33501 0.34708 0.34771 0.34798 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34831 0.35592 Eigenvalues --- 0.35852 0.35935 0.35981 0.35994 0.36006 Eigenvalues --- 0.36024 0.36030 0.36054 0.36062 0.36095 Eigenvalues --- 0.36110 0.36113 0.36139 0.36190 0.36445 Eigenvalues --- 0.37112 0.41442 0.42486 0.44870 0.45213 Eigenvalues --- 0.45966 0.45972 0.45972 0.45973 0.45973 Eigenvalues --- 0.45973 0.45974 0.45985 0.47922 0.48228 Eigenvalues --- 0.50934 0.51245 0.51327 0.51370 0.51458 Eigenvalues --- 0.51556 0.54010 0.54059 0.54257 0.54990 Eigenvalues --- 0.55023 0.55029 0.55992 0.56292 0.57174 Eigenvalues --- 0.58297 0.58342 0.58396 0.91497 0.91504 Eigenvalues --- 0.91508 0.93349 0.97119 0.97493 0.97790 Eigenvalues --- 0.97860 2.82991 RFO step: Lambda=-1.83928588D-02 EMin= 2.29936486D-03 Quartic linear search produced a step of -0.29656. Iteration 1 RMS(Cart)= 0.24738198 RMS(Int)= 0.00855866 Iteration 2 RMS(Cart)= 0.01539589 RMS(Int)= 0.00028583 Iteration 3 RMS(Cart)= 0.00024369 RMS(Int)= 0.00018827 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00018827 ITry= 1 IFail=0 DXMaxC= 1.28D+00 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 2.75234 0.00062 -0.00073 0.00267 0.00194 2.75428 R2 1.91122 -0.00057 0.00082 -0.00073 0.00009 1.91131 R3 2.56851 0.00268 -0.00331 -0.00404 -0.00735 2.56116 R4 2.91682 0.00008 0.00073 -0.00051 0.00022 2.91704 R5 2.91227 -0.00018 -0.00011 -0.00218 -0.00229 2.90999 R6 2.06702 -0.00016 0.00084 -0.00144 -0.00059 2.06642 R7 2.32459 0.00041 -0.00068 0.00049 -0.00018 2.32440 R8 2.55757 -0.00020 -0.00084 0.00024 -0.00061 2.55697 R9 3.49335 -0.00014 0.00131 -0.00256 -0.00124 3.49211 R10 2.06856 -0.00005 0.00039 -0.00044 -0.00004 2.06851 R11 2.07054 -0.00000 0.00088 -0.00116 -0.00028 2.07025 R12 4.41470 0.00029 0.00549 0.00445 0.00994 4.42463 R13 2.76167 0.00026 -0.00184 0.00532 0.00348 2.76515 R14 1.91323 -0.00059 0.00091 -0.00104 -0.00013 1.91310 R15 2.57725 0.00293 -0.00298 -0.00616 -0.00914 2.56811 R16 2.92410 -0.00006 0.00151 -0.00022 0.00129 2.92539 R17 2.90441 0.00002 -0.00188 0.00068 -0.00120 2.90320 R18 2.06152 -0.00024 0.00087 -0.00095 -0.00008 2.06144 R19 2.31857 0.00135 -0.00179 0.00495 0.00316 2.32172 R20 2.58678 -0.00335 0.00250 -0.02010 -0.01760 2.56917 R21 3.50191 -0.00003 0.00277 -0.00263 0.00014 3.50205 R22 2.06050 0.00049 0.00160 -0.00077 0.00083 2.06133 R23 2.07143 0.00005 0.00027 0.00040 0.00067 2.07210 R24 4.45101 -0.00119 0.01380 -0.01823 -0.00443 4.44659 R25 2.74911 0.00061 -0.00058 -0.00164 -0.00222 2.74689 R26 1.91306 -0.00048 0.00077 -0.00062 0.00015 1.91321 R27 2.57988 0.00281 -0.00277 -0.00500 -0.00777 2.57211 R28 2.91825 0.00013 0.00144 0.00076 0.00220 2.92045 R29 2.93285 0.00151 -0.00022 0.00290 0.00268 2.93553 R30 2.06421 -0.00007 0.00095 -0.00114 -0.00018 2.06403 R31 2.32272 0.00274 -0.00163 0.00611 0.00448 2.32720 R32 2.57152 -0.00310 0.00056 -0.01641 -0.01584 2.55568 R33 2.82442 -0.00047 -0.00255 0.00140 -0.00116 2.82327 R34 2.07255 -0.00004 0.00050 -0.00061 -0.00011 2.07244 R35 2.06891 0.00016 0.00061 -0.00004 0.00057 2.06948 R36 2.61950 -0.00126 0.00016 -0.00188 -0.00173 2.61777 R37 2.58858 0.00156 -0.00069 0.00254 0.00186 2.59044 R38 2.55235 -0.00131 0.00063 -0.00032 0.00030 2.55265 R39 1.91301 -0.00006 0.00070 -0.00159 -0.00089 1.91212 R40 2.61693 -0.00025 -0.00167 -0.00182 -0.00348 2.61345 R41 2.04079 -0.00010 0.00005 -0.00005 -0.00000 2.04079 R42 2.50542 -0.00013 -0.00048 0.00033 -0.00014 2.50527 R43 2.04020 0.00002 -0.00007 0.00005 -0.00002 2.04018 R44 3.96919 0.00037 0.00594 -0.00344 0.00250 3.97169 R45 2.74481 0.00005 -0.00514 0.00713 0.00199 2.74680 R46 1.91347 -0.00021 0.00111 -0.00015 0.00096 1.91443 R47 2.58082 0.00132 -0.00238 -0.00607 -0.00846 2.57236 R48 2.92336 -0.00036 0.00051 -0.00151 -0.00100 2.92236 R49 2.94744 -0.00291 -0.00008 -0.00911 -0.00919 2.93824 R50 2.06299 -0.00015 0.00114 0.00036 0.00150 2.06449 R51 2.32226 0.00061 -0.00096 0.00242 0.00146 2.32372 R52 2.56294 -0.00181 -0.00146 -0.00794 -0.00940 2.55353 R53 2.82777 -0.00105 -0.00120 -0.00015 -0.00134 2.82642 R54 2.07011 -0.00029 0.00057 -0.00043 0.00014 2.07025 R55 2.07159 0.00016 0.00088 -0.00056 0.00032 2.07191 R56 2.61672 0.00163 -0.00016 0.00087 0.00068 2.61741 R57 2.59012 -0.00370 0.00082 -0.00270 -0.00188 2.58824 R58 2.55140 0.00282 0.00036 0.00340 0.00376 2.55515 R59 1.91303 0.00005 0.00069 -0.00133 -0.00064 1.91240 R60 2.62563 -0.00392 -0.00011 -0.00767 -0.00776 2.61787 R61 2.04036 0.00012 0.00027 -0.00048 -0.00020 2.04016 R62 2.50439 -0.00002 -0.00097 0.00189 0.00094 2.50533 R63 2.03926 -0.00001 0.00011 -0.00038 -0.00027 2.03898 R64 4.05966 -0.00388 0.00489 -0.03172 -0.02683 4.03283 R65 2.33129 -0.00061 0.00142 0.00142 0.00285 2.33414 R66 2.86921 0.00108 -0.00155 -0.00122 -0.00276 2.86644 R67 2.07194 0.00001 0.00052 -0.00010 0.00042 2.07237 R68 2.06832 -0.00040 0.00138 -0.00102 0.00036 2.06868 R69 2.06331 0.00020 -0.00080 0.00056 -0.00024 2.06307 R70 1.90722 -0.00005 -0.00021 0.00038 0.00017 1.90740 R71 1.91143 0.00005 0.00045 -0.00043 0.00002 1.91145 R72 2.32726 -0.00049 0.00156 0.00167 0.00323 2.33049 R73 2.87029 0.00106 -0.00152 -0.00102 -0.00254 2.86776 R74 2.07199 -0.00000 0.00055 -0.00019 0.00036 2.07235 R75 2.06849 -0.00044 0.00119 -0.00058 0.00060 2.06909 R76 2.06310 0.00022 -0.00075 0.00047 -0.00028 2.06282 R77 1.90903 0.00030 0.00075 -0.00200 -0.00125 1.90778 R78 1.90931 0.00042 -0.00015 0.00146 0.00131 1.91061 R79 2.32663 -0.00029 0.00111 0.00217 0.00328 2.32991 R80 2.86576 0.00115 -0.00152 -0.00172 -0.00324 2.86252 R81 2.07186 0.00001 0.00054 -0.00017 0.00037 2.07223 R82 2.06808 -0.00045 0.00120 -0.00078 0.00042 2.06849 R83 2.06296 0.00020 -0.00074 0.00045 -0.00029 2.06267 R84 1.90817 0.00003 0.00012 0.00051 0.00063 1.90880 R85 1.90994 0.00013 0.00002 0.00111 0.00112 1.91106 R86 2.32998 -0.00107 0.00151 0.00028 0.00180 2.33178 R87 2.86268 0.00166 -0.00132 0.00030 -0.00102 2.86165 R88 2.07250 -0.00010 0.00005 0.00064 0.00069 2.07319 R89 2.06486 0.00091 0.00112 -0.00053 0.00059 2.06545 R90 2.06325 0.00025 -0.00069 0.00058 -0.00011 2.06314 R91 1.90772 -0.00004 0.00018 -0.00022 -0.00003 1.90769 R92 1.91071 0.00007 0.00040 0.00030 0.00070 1.91141 A1 2.06432 -0.00060 0.00123 -0.00127 -0.00010 2.06422 A2 2.13529 0.00045 0.00249 -0.00193 0.00049 2.13579 A3 2.08222 0.00012 -0.00370 0.00214 -0.00163 2.08059 A4 1.91672 0.00003 0.00359 -0.00701 -0.00341 1.91330 A5 1.89049 0.00023 -0.00113 0.00383 0.00272 1.89321 A6 1.86620 -0.00016 -0.00303 0.00088 -0.00215 1.86405 A7 1.94979 -0.00028 0.00072 -0.00107 -0.00034 1.94945 A8 1.91958 0.00011 0.00006 0.00219 0.00224 1.92182 A9 1.91897 0.00007 -0.00041 0.00124 0.00085 1.91982 A10 2.11562 -0.00009 0.00093 -0.00256 -0.00163 2.11399 A11 2.01737 0.00024 -0.00257 0.00391 0.00134 2.01871 A12 2.15019 -0.00015 0.00162 -0.00132 0.00030 2.15049 A13 1.98748 -0.00026 0.00321 -0.00785 -0.00463 1.98284 A14 1.87450 0.00014 -0.00196 0.00477 0.00281 1.87731 A15 1.89830 0.00009 0.00081 -0.00189 -0.00106 1.89724 A16 1.90780 0.00011 0.00045 0.00221 0.00266 1.91045 A17 1.90575 0.00010 -0.00065 0.00475 0.00410 1.90985 A18 1.88749 -0.00018 -0.00217 -0.00184 -0.00401 1.88348 A19 1.74687 0.00022 0.00161 0.00865 0.01026 1.75713 A20 2.05348 -0.00056 -0.00010 0.00328 0.00317 2.05665 A21 2.15797 0.00034 0.00316 -0.00476 -0.00162 2.15635 A22 2.07152 0.00022 -0.00306 0.00135 -0.00172 2.06980 A23 1.86183 0.00046 -0.00168 0.00439 0.00266 1.86449 A24 1.91511 -0.00036 0.00116 -0.00087 0.00023 1.91534 A25 1.85477 -0.00023 -0.00311 -0.00519 -0.00830 1.84646 A26 2.03563 0.00024 0.00076 0.01148 0.01221 2.04785 A27 1.87284 -0.00048 -0.00027 -0.01022 -0.01047 1.86236 A28 1.91471 0.00034 0.00259 -0.00107 0.00154 1.91625 A29 2.10151 0.00091 0.00470 -0.00589 -0.00113 2.10038 A30 2.02773 -0.00014 -0.00420 0.00433 0.00019 2.02791 A31 2.14782 -0.00080 -0.00183 0.00201 0.00024 2.14806 A32 1.95934 0.00024 -0.00292 0.00746 0.00453 1.96387 A33 1.87659 -0.00003 0.00175 -0.00407 -0.00233 1.87426 A34 1.92303 -0.00008 0.00000 0.00145 0.00146 1.92448 A35 1.91340 0.00029 0.00317 0.00075 0.00391 1.91732 A36 1.91905 -0.00018 -0.00084 0.00084 0.00000 1.91905 A37 1.86982 -0.00026 -0.00099 -0.00724 -0.00824 1.86158 A38 1.84449 -0.00089 0.00165 -0.00534 -0.00369 1.84080 A39 2.08094 -0.00009 0.00128 0.00185 0.00311 2.08405 A40 2.12159 -0.00048 0.00235 -0.00519 -0.00286 2.11873 A41 2.08055 0.00056 -0.00363 0.00319 -0.00046 2.08009 A42 1.97134 -0.00008 0.00596 -0.00134 0.00449 1.97583 A43 1.90393 -0.00144 -0.00003 0.00213 0.00196 1.90589 A44 1.88472 0.00073 -0.00225 0.00317 0.00093 1.88565 A45 1.92155 0.00305 -0.00391 0.02015 0.01620 1.93774 A46 1.85705 -0.00183 -0.00117 -0.01604 -0.01716 1.83990 A47 1.92446 -0.00049 0.00142 -0.00918 -0.00768 1.91678 A48 2.11054 0.00003 0.00438 -0.00946 -0.00503 2.10551 A49 2.01593 0.00010 -0.00379 0.00702 0.00327 2.01920 A50 2.15488 -0.00012 -0.00128 0.00318 0.00194 2.15682 A51 1.98318 -0.00047 0.00215 -0.00392 -0.00177 1.98141 A52 1.88811 -0.00145 -0.00030 -0.00735 -0.00761 1.88050 A53 1.89846 0.00166 -0.00292 0.01277 0.00986 1.90833 A54 1.92709 0.00106 0.00198 0.00454 0.00652 1.93361 A55 1.88650 -0.00054 0.00091 -0.00149 -0.00061 1.88589 A56 1.87761 -0.00023 -0.00219 -0.00441 -0.00656 1.87105 A57 2.16713 -0.00245 0.00112 -0.00393 -0.00284 2.16429 A58 2.28530 0.00208 -0.00068 0.00258 0.00188 2.28718 A59 1.83011 0.00036 -0.00043 0.00097 0.00053 1.83064 A60 1.89616 0.00006 0.00040 0.00021 0.00060 1.89676 A61 2.20607 -0.00020 0.00016 -0.00221 -0.00205 2.20401 A62 2.18094 0.00015 -0.00057 0.00204 0.00146 2.18240 A63 1.91777 -0.00100 0.00011 -0.00214 -0.00204 1.91574 A64 2.25258 0.00070 0.00513 -0.00172 0.00336 2.25594 A65 2.11246 0.00026 -0.00552 0.00352 -0.00205 2.11041 A66 1.92512 0.00052 -0.00139 -0.00094 -0.00232 1.92280 A67 2.15802 -0.00025 -0.00062 0.00111 0.00049 2.15850 A68 2.20005 -0.00027 0.00200 -0.00017 0.00183 2.20188 A69 1.85560 0.00007 0.00121 0.00188 0.00308 1.85868 A70 2.07406 0.00631 0.00595 0.03938 0.04510 2.11916 A71 2.32888 -0.00670 -0.00728 -0.04534 -0.05251 2.27638 A72 2.09743 -0.00270 0.00288 -0.00381 -0.00094 2.09649 A73 2.10920 0.00438 -0.00114 0.00621 0.00506 2.11427 A74 2.07654 -0.00167 -0.00174 -0.00237 -0.00411 2.07242 A75 1.99648 0.00356 0.00676 -0.00081 0.00604 2.00252 A76 1.95558 -0.00791 0.00160 -0.01185 -0.01011 1.94547 A77 1.85139 0.00183 -0.00467 0.01025 0.00553 1.85692 A78 1.91648 0.00368 0.00337 0.00141 0.00491 1.92139 A79 1.81451 -0.00212 -0.00733 0.00003 -0.00737 1.80714 A80 1.92227 0.00136 -0.00123 0.00248 0.00124 1.92352 A81 2.08987 0.00005 0.00035 -0.00029 0.00005 2.08993 A82 2.03912 -0.00032 -0.00137 -0.00319 -0.00456 2.03455 A83 2.15418 0.00027 0.00101 0.00340 0.00441 2.15859 A84 1.99155 -0.00169 0.00434 -0.00072 0.00358 1.99513 A85 1.91923 -0.00216 -0.00198 -0.00820 -0.01019 1.90905 A86 1.89590 0.00284 0.00029 0.00834 0.00862 1.90453 A87 1.86857 0.00054 -0.00421 -0.00012 -0.00436 1.86422 A88 1.92376 0.00087 0.00418 0.00437 0.00851 1.93227 A89 1.86040 -0.00040 -0.00331 -0.00422 -0.00750 1.85290 A90 2.16046 0.00678 0.00244 0.01203 0.01447 2.17493 A91 2.29606 -0.00689 -0.00226 -0.01298 -0.01524 2.28082 A92 1.82661 0.00010 -0.00017 0.00090 0.00072 1.82733 A93 1.89764 -0.00102 0.00021 -0.00206 -0.00185 1.89579 A94 2.20658 0.00051 0.00122 -0.00073 0.00049 2.20707 A95 2.17895 0.00051 -0.00143 0.00280 0.00137 2.18032 A96 1.92262 0.00146 -0.00049 0.00153 0.00107 1.92369 A97 2.23636 -0.00037 0.00358 -0.00008 0.00344 2.23980 A98 2.12400 -0.00112 -0.00314 -0.00165 -0.00482 2.11919 A99 1.93100 -0.00207 -0.00025 -0.00228 -0.00251 1.92849 A100 2.14723 0.00107 -0.00116 0.00176 0.00058 2.14780 A101 2.20496 0.00100 0.00140 0.00052 0.00189 2.20685 A102 1.84667 0.00156 0.00072 0.00197 0.00265 1.84932 A103 2.01441 -0.00326 -0.00102 0.04114 0.03987 2.05427 A104 2.41109 0.00160 0.00090 -0.04707 -0.04611 2.36498 A105 2.03366 -0.00084 0.00237 0.02357 0.02573 2.05939 A106 1.90070 0.00231 0.00249 -0.01806 -0.01648 1.88422 A107 1.82952 -0.00114 -0.00287 -0.01103 -0.01532 1.81420 A108 1.94729 0.00107 0.00063 0.00891 0.01025 1.95754 A109 2.00004 0.00682 0.00074 0.03911 0.03966 2.03970 A110 1.72424 -0.00959 -0.00452 -0.05714 -0.06194 1.66230 A111 2.13110 0.00011 0.00703 -0.00881 -0.00178 2.12933 A112 2.00333 0.00266 0.01445 -0.01624 -0.00179 2.00154 A113 2.14855 -0.00277 -0.02149 0.02505 0.00357 2.15212 A114 1.90778 0.00017 0.00174 -0.00234 -0.00060 1.90718 A115 1.96059 0.00065 0.00550 0.00104 0.00654 1.96713 A116 1.90434 0.00016 -0.00320 -0.00047 -0.00368 1.90067 A117 1.88869 -0.00034 -0.00402 -0.00000 -0.00401 1.88469 A118 1.88922 -0.00035 -0.00117 -0.00009 -0.00127 1.88795 A119 1.91189 -0.00034 0.00094 0.00183 0.00276 1.91465 A120 2.13677 -0.00012 0.00191 -0.00192 -0.00004 2.13673 A121 2.08360 0.00009 0.00036 0.00042 0.00074 2.08435 A122 2.06246 0.00002 -0.00222 0.00108 -0.00117 2.06130 A123 2.14381 0.00043 0.00789 -0.01062 -0.00273 2.14108 A124 1.99305 0.00267 0.01399 -0.01562 -0.00163 1.99142 A125 2.14625 -0.00310 -0.02188 0.02622 0.00434 2.15058 A126 1.90751 0.00017 0.00189 -0.00263 -0.00074 1.90677 A127 1.96138 0.00069 0.00569 0.00034 0.00604 1.96742 A128 1.90394 0.00013 -0.00364 0.00077 -0.00288 1.90106 A129 1.88831 -0.00036 -0.00399 -0.00016 -0.00412 1.88419 A130 1.88953 -0.00033 -0.00121 0.00002 -0.00120 1.88834 A131 1.91184 -0.00034 0.00104 0.00161 0.00264 1.91449 A132 2.11875 0.00069 -0.00545 0.01667 0.00971 2.12846 A133 2.08461 -0.00084 0.00484 -0.01952 -0.01620 2.06841 A134 2.07101 -0.00032 0.00204 -0.01204 -0.01155 2.05945 A135 2.12316 -0.00045 0.00651 -0.00934 -0.00282 2.12033 A136 2.00437 0.00313 0.01462 -0.01546 -0.00084 2.00352 A137 2.15543 -0.00268 -0.02114 0.02476 0.00362 2.15904 A138 1.90721 0.00020 0.00176 -0.00247 -0.00071 1.90650 A139 1.96045 0.00072 0.00544 0.00110 0.00654 1.96699 A140 1.90304 0.00018 -0.00311 -0.00022 -0.00333 1.89971 A141 1.88941 -0.00037 -0.00405 0.00010 -0.00394 1.88547 A142 1.88968 -0.00037 -0.00127 -0.00004 -0.00132 1.88836 A143 1.91276 -0.00039 0.00102 0.00149 0.00251 1.91527 A144 2.12920 -0.00009 -0.00032 0.00274 0.00194 2.13114 A145 2.08567 -0.00035 0.00142 -0.00780 -0.00686 2.07881 A146 2.06381 0.00028 -0.00074 -0.00048 -0.00170 2.06210 A147 2.12390 0.00133 0.00752 -0.01378 -0.00625 2.11765 A148 2.00978 -0.00015 0.01522 -0.01716 -0.00193 2.00786 A149 2.14902 -0.00115 -0.02265 0.03079 0.00815 2.15717 A150 1.90676 0.00003 0.00180 -0.00347 -0.00166 1.90511 A151 1.95894 0.00044 0.00597 0.00066 0.00663 1.96557 A152 1.89983 0.00049 -0.00335 0.00206 -0.00131 1.89852 A153 1.89328 -0.00023 -0.00352 -0.00320 -0.00670 1.88659 A154 1.88852 -0.00035 -0.00135 -0.00045 -0.00180 1.88672 A155 1.91524 -0.00041 0.00020 0.00431 0.00449 1.91973 A156 2.14290 0.00003 0.00317 -0.00390 -0.00074 2.14216 A157 2.08225 -0.00029 -0.00073 -0.00090 -0.00165 2.08060 A158 2.05666 0.00024 -0.00273 0.00434 0.00159 2.05825 D1 1.63029 -0.00046 0.00220 -0.01798 -0.01578 1.61450 D2 -0.50334 -0.00028 -0.00021 -0.01476 -0.01497 -0.51832 D3 -2.57070 -0.00040 0.00247 -0.01871 -0.01623 -2.58693 D4 -1.45507 0.00008 0.00192 0.00393 0.00584 -1.44922 D5 2.69449 0.00026 -0.00049 0.00715 0.00665 2.70114 D6 0.62713 0.00014 0.00218 0.00320 0.00539 0.63253 D7 -0.01396 -0.00023 0.00104 -0.01128 -0.01024 -0.02420 D8 3.10679 -0.00027 0.00039 -0.01043 -0.01003 3.09676 D9 -3.09876 0.00034 0.00060 0.01095 0.01154 -3.08723 D10 0.02199 0.00030 -0.00005 0.01180 0.01175 0.03374 D11 -0.78493 -0.00068 -0.00186 -0.02891 -0.03076 -0.81569 D12 2.36204 -0.00078 0.00035 -0.03607 -0.03572 2.32633 D13 1.31306 -0.00056 -0.00036 -0.02948 -0.02985 1.28321 D14 -1.82315 -0.00065 0.00184 -0.03664 -0.03481 -1.85796 D15 -2.83411 -0.00058 -0.00034 -0.02710 -0.02744 -2.86155 D16 0.31286 -0.00067 0.00186 -0.03426 -0.03239 0.28047 D17 -3.13912 0.00045 0.00268 0.01911 0.02178 -3.11734 D18 -1.02423 0.00053 0.00389 0.02029 0.02418 -1.00004 D19 1.01463 0.00043 0.00071 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-0.00201 0.03260 0.03058 -1.34648 D75 2.76326 -0.00088 -0.00105 0.00611 0.00507 2.76833 D76 0.67158 0.00010 -0.00143 0.01408 0.01264 0.68421 D77 0.02353 0.00025 0.00043 0.00685 0.00726 0.03079 D78 -3.14072 0.00013 -0.00039 0.00544 0.00505 -3.13567 D79 -3.13373 -0.00003 0.00087 -0.00499 -0.00412 -3.13785 D80 -0.01480 -0.00015 0.00005 -0.00639 -0.00633 -0.02113 D81 2.45963 0.00009 0.00281 0.02655 0.02929 2.48893 D82 -0.74496 0.00025 -0.00679 0.03935 0.03253 -0.71243 D83 -1.69053 0.00040 0.00404 0.04309 0.04719 -1.64335 D84 1.38806 0.00057 -0.00556 0.05589 0.05042 1.43848 D85 0.39479 0.00040 0.00296 0.03368 0.03659 0.43138 D86 -2.80980 0.00057 -0.00664 0.04648 0.03983 -2.76998 D87 -3.09476 0.00020 0.00385 0.01655 0.02043 -3.07433 D88 -0.94829 0.00019 0.00766 0.01433 0.02203 -0.92626 D89 1.08635 0.00002 0.00338 0.01197 0.01536 1.10170 D90 1.01603 -0.00077 -0.00099 0.00327 0.00225 1.01828 D91 -3.12069 -0.00078 0.00281 0.00105 0.00385 -3.11684 D92 -1.08605 -0.00095 -0.00147 -0.00131 -0.00283 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-0.00607 -0.00594 0.52110 D201 2.65082 0.00006 0.00267 -0.00326 -0.00060 2.65023 D202 1.55897 -0.00020 0.00044 -0.00665 -0.00619 1.55277 D203 -2.62769 -0.00009 0.00042 -0.00841 -0.00800 -2.63569 D204 -0.50391 0.00003 0.00294 -0.00560 -0.00266 -0.50656 D205 -1.56457 -0.00013 0.00041 -0.00381 -0.00338 -1.56795 D206 0.53254 0.00001 0.00004 -0.00466 -0.00462 0.52792 D207 2.65626 0.00011 0.00274 -0.00220 0.00055 2.65681 D208 1.55389 -0.00021 0.00001 -0.00576 -0.00574 1.54814 D209 -2.63219 -0.00008 -0.00036 -0.00661 -0.00698 -2.63917 D210 -0.50847 0.00002 0.00234 -0.00414 -0.00181 -0.51028 D211 -1.55196 -0.00033 -0.00062 -0.00082 -0.00148 -1.55344 D212 0.54875 -0.00031 0.00009 -0.00679 -0.00677 0.54198 D213 2.67238 -0.00020 0.00191 0.00051 0.00238 2.67476 D214 1.55679 0.00032 0.00354 -0.00606 -0.00245 1.55434 D215 -2.62568 0.00034 0.00425 -0.01203 -0.00774 -2.63342 D216 -0.50205 0.00045 0.00607 -0.00473 0.00140 -0.50065 Item Value Threshold Converged? Maximum Force 0.009591 0.000450 NO RMS Force 0.001776 0.000300 NO Maximum Displacement 1.282496 0.001800 NO RMS Displacement 0.250850 0.001200 NO Predicted change in Energy=-1.573158D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:24:05 2025, MaxMem= 4026531840 cpu: 2.7 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.969925 3.331948 -0.709874 2 6 0 2.736750 3.209269 -1.477039 3 6 0 2.692060 4.303321 -2.565091 4 8 0 2.962469 5.473864 -2.301164 5 6 0 1.545706 3.321695 -0.507470 6 16 0 -0.098731 3.143527 -1.331472 7 1 0 3.956186 3.890877 0.132971 8 1 0 2.749772 2.218741 -1.940113 9 1 0 1.661002 2.539417 0.249443 10 1 0 1.595937 4.291430 -0.000244 11 7 0 -2.581522 9.582873 0.684386 12 6 0 -2.020417 8.493076 1.483520 13 6 0 -0.807855 9.076757 2.248679 14 8 0 -0.970688 9.659230 3.318107 15 6 0 -1.767616 7.270223 0.588552 16 16 0 -0.906943 5.897733 1.488488 17 1 0 -2.085213 9.858498 -0.153823 18 1 0 -2.777320 8.253219 2.231557 19 1 0 -2.737054 6.925191 0.226596 20 1 0 -1.187008 7.560006 -0.295334 21 7 0 -3.046526 -3.482804 1.880435 22 6 0 -3.179104 -2.049583 1.677368 23 6 0 -3.332248 -1.656777 0.190555 24 8 0 -4.081503 -0.737655 -0.141750 25 6 0 -1.964137 -1.327706 2.322228 26 6 0 -2.048177 0.162158 2.249363 27 7 0 -2.891638 0.929910 3.035549 28 6 0 -1.422674 1.059700 1.423369 29 6 0 -2.770780 2.223116 2.664496 30 7 0 -1.887872 2.336148 1.682015 31 1 0 -2.137449 -3.872185 2.097161 32 1 0 -4.102828 -1.723532 2.160487 33 1 0 -1.890457 -1.662916 3.363828 34 1 0 -1.045303 -1.640994 1.815387 35 1 0 -3.503402 0.589883 3.766281 36 1 0 -0.706083 0.879247 0.635841 37 1 0 -3.327300 3.030156 3.116767 38 7 0 -7.141929 0.425461 -0.349961 39 6 0 -7.371775 1.467662 -1.336764 40 6 0 -8.546866 1.194837 -2.304348 41 8 0 -9.190860 2.136702 -2.762860 42 6 0 -6.079673 1.784093 -2.141693 43 6 0 -5.181444 2.789500 -1.494085 44 7 0 -5.578056 4.053112 -1.088609 45 6 0 -3.858010 2.713446 -1.149644 46 6 0 -4.523347 4.672419 -0.512153 47 7 0 -3.454242 3.888830 -0.537644 48 1 0 -6.414436 -0.263753 -0.498482 49 1 0 -7.696818 2.351054 -0.782250 50 1 0 -5.493111 0.866799 -2.262958 51 1 0 -6.356100 2.105519 -3.152821 52 1 0 -6.499402 4.457641 -1.196373 53 1 0 -3.180008 1.882786 -1.275602 54 1 0 -4.581299 5.664058 -0.090847 55 30 0 -1.517774 3.926267 0.358457 56 6 0 5.143080 2.800620 -1.132076 57 8 0 5.229858 2.157821 -2.183233 58 6 0 6.328298 3.084325 -0.228956 59 1 0 6.811361 4.015866 -0.547578 60 1 0 6.042065 3.194284 0.821924 61 1 0 7.052220 2.273438 -0.330315 62 7 0 2.340075 3.884859 -3.802768 63 1 0 2.130779 2.919095 -4.008404 64 1 0 2.244162 4.562264 -4.547781 65 6 0 -3.708169 10.261715 1.025978 66 8 0 -4.373443 9.986589 2.027279 67 6 0 -4.059225 11.395465 0.080288 68 1 0 -3.579180 12.318102 0.428016 69 1 0 -3.727117 11.208301 -0.946123 70 1 0 -5.140137 11.547103 0.095272 71 7 0 0.387275 9.033105 1.602048 72 1 0 0.595982 8.326158 0.912220 73 1 0 1.154832 9.579310 1.969125 74 6 0 -4.124937 -4.310763 1.816287 75 8 0 -5.250585 -3.882749 1.551992 76 6 0 -3.817642 -5.774065 2.058937 77 1 0 -3.578460 -6.256218 1.103531 78 1 0 -2.968987 -5.921104 2.734444 79 1 0 -4.705251 -6.257009 2.471638 80 7 0 -2.546579 -2.332610 -0.678339 81 1 0 -2.091594 -3.199137 -0.428520 82 1 0 -2.520697 -2.042026 -1.646635 83 6 0 -7.891999 0.351593 0.783575 84 8 0 -8.786623 1.169192 1.015408 85 6 0 -7.571019 -0.818683 1.689445 86 1 0 -8.180879 -1.681147 1.393098 87 1 0 -6.519626 -1.113102 1.639262 88 1 0 -7.835560 -0.552404 2.714660 89 7 0 -8.790098 -0.098677 -2.610276 90 1 0 -8.194786 -0.853682 -2.302587 91 1 0 -9.563190 -0.324211 -3.222275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0484565 0.0309691 0.0226962 Leave Link 202 at Sat Jan 4 23:24:05 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7397.9071745682 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6941 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.14D-09 GePol: Maximum weight of points = 0.21396 GePol: Number of points with low weight = 482 GePol: Fraction of low-weight points (<1% of avg) = 6.94% GePol: Cavity surface area = 886.515 Ang**2 GePol: Cavity volume = 987.517 Ang**3 Leave Link 301 at Sat Jan 4 23:24:05 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26273 LenP2D= 79932. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.10D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 790 790 790 790 790 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:24:06 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:24:07 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.029758 0.020835 -0.038377 Rot= 0.999997 -0.001731 0.001188 -0.001386 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.37643370047 Leave Link 401 at Sat Jan 4 23:24:09 2025, MaxMem= 4026531840 cpu: 64.5 elap: 2.7 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 144532443. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 6932. Iteration 1 A*A^-1 deviation from orthogonality is 4.50D-15 for 3166 2459. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 6932. Iteration 1 A^-1*A deviation from orthogonality is 4.98D-13 for 6211 6151. E= -3298.49707668968 DIIS: error= 7.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.49707668968 IErMin= 1 ErrMin= 7.16D-03 ErrMax= 7.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-02 BMatP= 9.22D-02 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.764 Goal= None Shift= 0.000 GapD= 0.764 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.02D-04 MaxDP=4.21D-02 OVMax= 5.24D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.02D-04 CP: 9.98D-01 E= -3298.65251093603 Delta-E= -0.155434246351 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.65251093603 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 9.22D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: -0.623D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.617D-01 0.106D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.83D-05 MaxDP=5.51D-03 DE=-1.55D-01 OVMax= 8.95D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.39D-05 CP: 9.98D-01 1.08D+00 E= -3298.65364284667 Delta-E= -0.001131910645 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.65364284667 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: -0.403D-01 0.563D+00 0.477D+00 Coeff-En: 0.000D+00 0.974D-02 0.990D+00 Coeff: -0.397D-01 0.556D+00 0.484D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.11D-05 MaxDP=5.33D-03 DE=-1.13D-03 OVMax= 5.28D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.01D-05 CP: 9.98D-01 1.09D+00 6.28D-01 E= -3298.65442293040 Delta-E= -0.000780083730 Rises=F Damp=F DIIS: error= 4.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.65442293040 IErMin= 4 ErrMin= 4.25D-04 ErrMax= 4.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 1.10D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.25D-03 Coeff-Com: -0.116D-01 0.149D+00 0.272D+00 0.590D+00 Coeff-En: 0.000D+00 0.000D+00 0.655D-01 0.935D+00 Coeff: -0.116D-01 0.148D+00 0.271D+00 0.592D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=1.93D-03 DE=-7.80D-04 OVMax= 3.00D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.76D-06 CP: 9.98D-01 1.09D+00 7.21D-01 7.07D-01 E= -3298.65450588521 Delta-E= -0.000082954810 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.65450588521 IErMin= 5 ErrMin= 2.06D-04 ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 1.28D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: -0.312D-02 0.344D-01 0.120D+00 0.363D+00 0.487D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.846D-01 0.915D+00 Coeff: -0.312D-02 0.343D-01 0.119D+00 0.362D+00 0.487D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.51D-06 MaxDP=7.09D-04 DE=-8.30D-05 OVMax= 1.45D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.11D-06 CP: 9.98D-01 1.09D+00 7.20D-01 7.88D-01 6.09D-01 E= -3298.65452135680 Delta-E= -0.000015471589 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.65452135680 IErMin= 6 ErrMin= 4.48D-05 ErrMax= 4.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 1.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-03-0.998D-02 0.976D-02 0.671D-01 0.228D+00 0.705D+00 Coeff: 0.447D-03-0.998D-02 0.976D-02 0.671D-01 0.228D+00 0.705D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=1.89D-04 DE=-1.55D-05 OVMax= 3.15D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.83D-07 CP: 9.98D-01 1.09D+00 7.29D-01 7.92D-01 6.75D-01 CP: 7.43D-01 E= -3298.65452229367 Delta-E= -0.000000936869 Rises=F Damp=F DIIS: error= 7.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.65452229367 IErMin= 7 ErrMin= 7.55D-06 ErrMax= 7.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-03-0.735D-02-0.164D-02 0.154D-01 0.951D-01 0.380D+00 Coeff-Com: 0.519D+00 Coeff: 0.409D-03-0.735D-02-0.164D-02 0.154D-01 0.951D-01 0.380D+00 Coeff: 0.519D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.24D-07 MaxDP=3.41D-05 DE=-9.37D-07 OVMax= 5.63D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.15D-07 CP: 9.98D-01 1.09D+00 7.29D-01 7.95D-01 6.79D-01 CP: 7.82D-01 7.28D-01 E= -3298.65452239523 Delta-E= -0.000000101556 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.65452239523 IErMin= 8 ErrMin= 3.00D-06 ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-03-0.269D-02-0.174D-02 0.138D-02 0.256D-01 0.121D+00 Coeff-Com: 0.264D+00 0.592D+00 Coeff: 0.162D-03-0.269D-02-0.174D-02 0.138D-02 0.256D-01 0.121D+00 Coeff: 0.264D+00 0.592D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=1.51D-05 DE=-1.02D-07 OVMax= 1.93D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 9.98D-01 1.09D+00 7.29D-01 7.95D-01 6.82D-01 CP: 7.91D-01 7.66D-01 8.30D-01 E= -3298.65452240100 Delta-E= -0.000000005777 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.65452240100 IErMin= 9 ErrMin= 1.49D-06 ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-04-0.162D-03-0.772D-03-0.236D-02-0.369D-02-0.283D-02 Coeff-Com: 0.581D-01 0.378D+00 0.573D+00 Coeff: 0.181D-04-0.162D-03-0.772D-03-0.236D-02-0.369D-02-0.283D-02 Coeff: 0.581D-01 0.378D+00 0.573D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.60D-08 MaxDP=7.00D-06 DE=-5.78D-09 OVMax= 9.51D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.90D-08 CP: 9.98D-01 1.09D+00 7.29D-01 7.95D-01 6.83D-01 CP: 7.94D-01 7.88D-01 9.15D-01 7.04D-01 E= -3298.65452240276 Delta-E= -0.000000001754 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.65452240276 IErMin=10 ErrMin= 2.30D-07 ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 2.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-05 0.134D-03-0.223D-03-0.121D-02-0.368D-02-0.107D-01 Coeff-Com: 0.592D-02 0.129D+00 0.259D+00 0.622D+00 Coeff: -0.400D-05 0.134D-03-0.223D-03-0.121D-02-0.368D-02-0.107D-01 Coeff: 0.592D-02 0.129D+00 0.259D+00 0.622D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=1.41D-06 DE=-1.75D-09 OVMax= 2.24D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 9.98D-01 1.09D+00 7.29D-01 7.95D-01 6.83D-01 CP: 7.94D-01 7.96D-01 9.27D-01 7.49D-01 7.30D-01 E= -3298.65452240309 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.65452240309 IErMin=11 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-05 0.999D-04-0.589D-04-0.510D-03-0.192D-02-0.639D-02 Coeff-Com: -0.241D-02 0.409D-01 0.101D+00 0.389D+00 0.480D+00 Coeff: -0.425D-05 0.999D-04-0.589D-04-0.510D-03-0.192D-02-0.639D-02 Coeff: -0.241D-02 0.409D-01 0.101D+00 0.389D+00 0.480D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.52D-09 MaxDP=5.49D-07 DE=-3.37D-10 OVMax= 8.01D-07 Error on total polarization charges = 0.01259 SCF Done: E(RB3LYP) = -3298.65452240 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0283 KE= 3.207828691857D+03 PE=-2.256448244978D+04 EE= 8.660092060956D+03 Leave Link 502 at Sat Jan 4 23:25:27 2025, MaxMem= 4026531840 cpu: 1745.5 elap: 77.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:25:27 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= 42778 NPrTT= 267116 LenC2= 26273 LenP2D= 79932. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 295 Leave Link 701 at Sat Jan 4 23:25:30 2025, MaxMem= 4026531840 cpu: 70.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:25:30 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:25:41 2025, MaxMem= 4026531840 cpu: 274.6 elap: 11.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-3.30872093D-01-9.12173857D+00-5.54392155D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.004829211 -0.000383400 0.002201051 2 6 0.000272928 0.000047959 0.000330368 3 6 -0.000696350 -0.000515308 0.000299848 4 8 -0.000919382 0.000952914 0.000321537 5 6 0.000454399 0.000248891 0.000195082 6 16 -0.000322302 -0.000409905 -0.000109184 7 1 -0.000427720 0.000637355 -0.001062042 8 1 -0.000913339 0.000366918 -0.000592739 9 1 0.000313103 0.000262196 0.000267753 10 1 -0.000380461 0.000358733 -0.000455006 11 7 0.003786630 -0.004400174 -0.001677888 12 6 0.000862855 -0.001070351 -0.000003788 13 6 -0.000417179 -0.002133793 -0.000765958 14 8 0.000300804 0.002635044 -0.000709081 15 6 0.001058546 -0.000502680 -0.000459034 16 16 -0.001920428 -0.002287369 0.001606161 17 1 0.000703764 -0.000023006 0.001031170 18 1 0.001264498 0.000109020 0.000949893 19 1 -0.000478881 0.000608062 -0.000774659 20 1 0.000705673 -0.000224498 0.000144437 21 7 0.004860275 0.003335245 -0.000577947 22 6 -0.000252345 -0.001080835 -0.000733791 23 6 -0.000083454 -0.003184116 0.001401996 24 8 -0.000957662 0.003502385 -0.001030819 25 6 -0.000660619 0.000311449 -0.000369320 26 6 0.001213519 -0.000009215 0.000548732 27 7 -0.000413828 0.000034678 -0.000412068 28 6 -0.002307449 0.000043954 -0.000130895 29 6 0.000089562 0.000103289 -0.000169520 30 7 0.002367068 -0.001587822 -0.000638614 31 1 -0.000526875 0.000975678 0.001114753 32 1 0.000139474 -0.000097296 0.000404440 33 1 -0.000311807 0.000198461 -0.000054614 34 1 0.000062085 -0.000226857 0.000125934 35 1 -0.000055008 -0.000056549 0.000386733 36 1 0.000218706 -0.000026424 0.000314869 37 1 0.000210818 0.000083668 0.000025570 38 7 0.002823601 -0.000986833 -0.004942353 39 6 0.000754178 0.000611606 -0.000248586 40 6 0.000941660 -0.001083164 0.001532045 41 8 -0.000279658 0.000078048 -0.000263573 42 6 0.000720151 -0.002119719 -0.000332012 43 6 0.000111852 -0.000574399 0.000780828 44 7 0.000218147 -0.000350780 0.000728459 45 6 0.000498324 -0.000485290 0.000966217 46 6 0.000660534 0.001250192 -0.000328382 47 7 0.000151882 -0.002572049 -0.000206177 48 1 0.004134214 0.002165835 0.000306680 49 1 -0.000382433 0.000551643 -0.001083768 50 1 -0.000903637 -0.000464836 -0.001250664 51 1 -0.001006376 0.002287208 0.000866720 52 1 -0.000057558 0.000106093 -0.000086836 53 1 -0.000551945 -0.000297990 -0.000013972 54 1 0.000202051 0.000167267 -0.000240078 55 30 -0.000777864 0.006389769 -0.000281629 56 6 0.000856108 -0.001302179 -0.002654045 57 8 0.002053523 0.000922654 0.002100068 58 6 0.002139330 -0.000669449 -0.000596548 59 1 0.000305569 -0.000239290 -0.000133023 60 1 0.000167845 -0.000378379 -0.000554180 61 1 0.000613771 -0.000020661 0.000538112 62 7 0.001606247 -0.000252409 -0.000549298 63 1 -0.000731714 0.000159016 0.000411007 64 1 0.000134566 0.000113427 -0.000036220 65 6 -0.002580418 -0.000643461 0.002419195 66 8 -0.000540485 0.002492207 -0.002224882 67 6 -0.001755649 0.001415891 0.000573158 68 1 -0.000354810 0.000111793 0.000100913 69 1 -0.000492824 0.000028027 0.000624965 70 1 -0.000338286 0.000455412 -0.000527379 71 7 -0.001920239 0.003558439 -0.001371266 72 1 -0.000359342 0.000862859 -0.001715003 73 1 0.001864007 -0.003666481 0.003128575 74 6 -0.002917238 -0.000004513 -0.000782209 75 8 0.001325320 -0.002278202 0.000550574 76 6 -0.001699624 -0.001667811 -0.000359389 77 1 -0.000324208 -0.000220390 0.000049370 78 1 -0.000676729 0.000125861 -0.000119804 79 1 0.000084305 -0.000756057 0.000271354 80 7 -0.000113401 0.001940277 -0.000178381 81 1 0.001672954 0.001167985 0.000920643 82 1 -0.002483267 -0.001934523 -0.000817315 83 6 -0.003416657 0.002152792 -0.001349106 84 8 0.000419206 -0.002300294 0.002537209 85 6 -0.001459296 0.000401887 0.001897081 86 1 0.000204376 0.000132109 0.000277224 87 1 0.000000084 -0.000511611 -0.000456174 88 1 0.000335970 -0.000497712 0.000605766 89 7 -0.001014814 -0.000700245 -0.000790858 90 1 -0.000991077 0.000327009 0.002724267 91 1 0.001119370 0.000407123 -0.001360675 ------------------------------------------------------------------- Cartesian Forces: Max 0.006389769 RMS 0.001384461 Leave Link 716 at Sat Jan 4 23:25:41 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 0.007227592 RMS 0.001608831 Search for a local minimum. Step number 11 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16088D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.42D-02 DEPred=-1.57D-02 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-01 DXNew= 1.7137D+00 2.5127D+00 Trust test= 9.03D-01 RLast= 8.38D-01 DXMaxT set to 1.71D+00 ITU= 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00303 0.00317 0.00345 Eigenvalues --- 0.00362 0.00365 0.00370 0.00405 0.00416 Eigenvalues --- 0.00477 0.00486 0.00489 0.00504 0.00511 Eigenvalues --- 0.00656 0.00660 0.00660 0.00661 0.00715 Eigenvalues --- 0.01083 0.01181 0.01198 0.01207 0.01240 Eigenvalues --- 0.01306 0.01322 0.01328 0.01331 0.01377 Eigenvalues --- 0.01396 0.01405 0.01409 0.01412 0.01493 Eigenvalues --- 0.01525 0.01558 0.02036 0.02069 0.02099 Eigenvalues --- 0.02118 0.02126 0.02201 0.02224 0.02263 Eigenvalues --- 0.02333 0.02353 0.02354 0.02358 0.02365 Eigenvalues --- 0.02411 0.02434 0.02477 0.02483 0.02526 Eigenvalues --- 0.02551 0.02552 0.02552 0.02647 0.02793 Eigenvalues --- 0.02808 0.03234 0.03894 0.04045 0.04152 Eigenvalues --- 0.04236 0.04568 0.04579 0.04599 0.04800 Eigenvalues --- 0.05061 0.05104 0.05271 0.05381 0.05479 Eigenvalues --- 0.05842 0.05905 0.05995 0.06299 0.06386 Eigenvalues --- 0.06481 0.07025 0.07057 0.07068 0.07072 Eigenvalues --- 0.07088 0.07276 0.07537 0.07541 0.07549 Eigenvalues --- 0.07569 0.09176 0.09489 0.09701 0.10552 Eigenvalues --- 0.11237 0.11256 0.11323 0.11863 0.12216 Eigenvalues --- 0.12966 0.13005 0.13390 0.13845 0.13905 Eigenvalues --- 0.14858 0.15567 0.15884 0.15975 0.15981 Eigenvalues --- 0.15994 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16004 0.16013 0.16036 0.16064 0.16351 Eigenvalues --- 0.17071 0.17078 0.17330 0.17849 0.18032 Eigenvalues --- 0.18136 0.18689 0.18875 0.19309 0.20227 Eigenvalues --- 0.21122 0.21893 0.21943 0.22008 0.22014 Eigenvalues --- 0.22073 0.22107 0.22238 0.22476 0.22710 Eigenvalues --- 0.22743 0.23488 0.23547 0.23865 0.24634 Eigenvalues --- 0.24843 0.24920 0.24964 0.24982 0.24993 Eigenvalues --- 0.24995 0.24998 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25019 0.25036 0.25126 Eigenvalues --- 0.25189 0.25282 0.25406 0.25507 0.28960 Eigenvalues --- 0.29069 0.29310 0.29377 0.29420 0.29458 Eigenvalues --- 0.29681 0.29705 0.31545 0.31552 0.31553 Eigenvalues --- 0.31688 0.31989 0.32059 0.33302 0.33332 Eigenvalues --- 0.33423 0.33500 0.34713 0.34754 0.34794 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34827 0.35425 Eigenvalues --- 0.35852 0.35935 0.35979 0.35995 0.36006 Eigenvalues --- 0.36024 0.36030 0.36053 0.36062 0.36095 Eigenvalues --- 0.36110 0.36112 0.36139 0.36190 0.36445 Eigenvalues --- 0.36931 0.41427 0.42463 0.44855 0.45204 Eigenvalues --- 0.45965 0.45972 0.45972 0.45973 0.45973 Eigenvalues --- 0.45973 0.45974 0.45982 0.47920 0.48226 Eigenvalues --- 0.50872 0.51245 0.51327 0.51369 0.51459 Eigenvalues --- 0.51571 0.54011 0.54048 0.54153 0.55006 Eigenvalues --- 0.55027 0.55043 0.55989 0.56292 0.57212 Eigenvalues --- 0.58297 0.58342 0.58417 0.91502 0.91507 Eigenvalues --- 0.91513 0.93352 0.97071 0.97493 0.97791 Eigenvalues --- 0.97857 2.71595 RFO step: Lambda=-9.09802406D-03 EMin= 2.29988383D-03 Quartic linear search produced a step of 0.83884. Iteration 1 RMS(Cart)= 0.22547189 RMS(Int)= 0.01700049 Iteration 2 RMS(Cart)= 0.02957255 RMS(Int)= 0.00084056 Iteration 3 RMS(Cart)= 0.00097502 RMS(Int)= 0.00047126 Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00047126 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047126 ITry= 1 IFail=0 DXMaxC= 1.33D+00 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 2.75428 0.00053 0.00163 0.00140 0.00303 2.75731 R2 1.91131 -0.00053 0.00008 -0.00130 -0.00122 1.91009 R3 2.56116 0.00636 -0.00617 0.01730 0.01113 2.57229 R4 2.91704 0.00004 0.00019 -0.00001 0.00018 2.91722 R5 2.90999 -0.00026 -0.00192 -0.00157 -0.00349 2.90650 R6 2.06642 -0.00010 -0.00050 -0.00037 -0.00087 2.06556 R7 2.32440 0.00078 -0.00015 0.00165 0.00149 2.32589 R8 2.55697 -0.00011 -0.00051 0.00009 -0.00042 2.55655 R9 3.49211 0.00004 -0.00104 0.00008 -0.00097 3.49114 R10 2.06851 0.00003 -0.00004 0.00015 0.00011 2.06863 R11 2.07025 0.00009 -0.00024 0.00028 0.00004 2.07030 R12 4.42463 -0.00012 0.00833 -0.00400 0.00433 4.42897 R13 2.76515 0.00003 0.00292 0.00037 0.00329 2.76844 R14 1.91310 -0.00052 -0.00011 -0.00128 -0.00139 1.91170 R15 2.56811 0.00723 -0.00766 0.01923 0.01156 2.57967 R16 2.92539 -0.00067 0.00108 -0.00446 -0.00338 2.92201 R17 2.90320 -0.00031 -0.00101 -0.00187 -0.00288 2.90033 R18 2.06144 -0.00025 -0.00007 -0.00085 -0.00091 2.06053 R19 2.32172 0.00059 0.00265 0.00119 0.00384 2.32556 R20 2.56917 -0.00042 -0.01477 0.00051 -0.01426 2.55492 R21 3.50205 -0.00021 0.00012 -0.00189 -0.00177 3.50028 R22 2.06133 0.00049 0.00070 0.00137 0.00207 2.06340 R23 2.07210 0.00020 0.00057 0.00096 0.00153 2.07363 R24 4.44659 -0.00227 -0.00371 -0.02739 -0.03110 4.41549 R25 2.74689 0.00053 -0.00186 0.00118 -0.00068 2.74621 R26 1.91321 -0.00060 0.00013 -0.00167 -0.00154 1.91167 R27 2.57211 0.00624 -0.00652 0.01691 0.01040 2.58251 R28 2.92045 0.00028 0.00185 0.00097 0.00282 2.92326 R29 2.93553 0.00149 0.00225 0.00014 0.00239 2.93791 R30 2.06403 0.00003 -0.00015 -0.00002 -0.00017 2.06386 R31 2.32720 0.00347 0.00376 0.00472 0.00847 2.33567 R32 2.55568 -0.00107 -0.01329 -0.00133 -0.01462 2.54106 R33 2.82327 -0.00026 -0.00097 0.00053 -0.00044 2.82283 R34 2.07244 -0.00013 -0.00009 -0.00059 -0.00068 2.07176 R35 2.06948 0.00006 0.00048 -0.00002 0.00046 2.06994 R36 2.61777 -0.00096 -0.00145 0.00019 -0.00126 2.61651 R37 2.59044 0.00160 0.00156 0.00050 0.00206 2.59250 R38 2.55265 -0.00117 0.00025 -0.00027 -0.00002 2.55263 R39 1.91212 0.00033 -0.00075 0.00120 0.00045 1.91257 R40 2.61345 -0.00012 -0.00292 -0.00085 -0.00377 2.60968 R41 2.04079 -0.00008 -0.00000 -0.00009 -0.00009 2.04070 R42 2.50527 0.00010 -0.00012 0.00003 -0.00010 2.50518 R43 2.04018 -0.00004 -0.00001 -0.00014 -0.00015 2.04003 R44 3.97169 0.00110 0.00210 0.00558 0.00768 3.97937 R45 2.74680 -0.00064 0.00167 -0.00281 -0.00114 2.74566 R46 1.91443 0.00145 0.00080 0.00431 0.00512 1.91955 R47 2.57236 0.00512 -0.00709 0.01640 0.00931 2.58167 R48 2.92236 -0.00082 -0.00084 -0.00404 -0.00488 2.91748 R49 2.93824 -0.00312 -0.00771 -0.00554 -0.01325 2.92499 R50 2.06449 0.00001 0.00126 0.00037 0.00164 2.06613 R51 2.32372 0.00030 0.00122 0.00082 0.00204 2.32577 R52 2.55353 0.00001 -0.00789 0.00191 -0.00597 2.54756 R53 2.82642 -0.00090 -0.00113 0.00021 -0.00092 2.82550 R54 2.07025 0.00005 0.00012 0.00055 0.00067 2.07093 R55 2.07191 0.00012 0.00027 0.00028 0.00055 2.07246 R56 2.61741 0.00153 0.00057 0.00063 0.00119 2.61860 R57 2.58824 -0.00340 -0.00158 -0.00068 -0.00230 2.58594 R58 2.55515 0.00197 0.00315 0.00007 0.00325 2.55840 R59 1.91240 0.00010 -0.00054 0.00034 -0.00019 1.91220 R60 2.61787 -0.00227 -0.00651 0.00064 -0.00587 2.61200 R61 2.04016 -0.00011 -0.00017 -0.00080 -0.00097 2.03919 R62 2.50533 -0.00011 0.00079 -0.00010 0.00071 2.50604 R63 2.03898 0.00005 -0.00023 0.00021 -0.00002 2.03896 R64 4.03283 -0.00304 -0.02251 -0.01106 -0.03357 3.99926 R65 2.33414 -0.00213 0.00239 -0.00367 -0.00129 2.33285 R66 2.86644 0.00183 -0.00232 0.00796 0.00564 2.87208 R67 2.07237 -0.00002 0.00035 -0.00020 0.00015 2.07252 R68 2.06868 -0.00061 0.00031 -0.00242 -0.00211 2.06657 R69 2.06307 0.00037 -0.00020 0.00144 0.00124 2.06431 R70 1.90740 -0.00009 0.00015 -0.00016 -0.00002 1.90738 R71 1.91145 0.00009 0.00002 0.00016 0.00017 1.91162 R72 2.33049 -0.00207 0.00271 -0.00385 -0.00114 2.32935 R73 2.86776 0.00171 -0.00213 0.00748 0.00535 2.87311 R74 2.07235 -0.00003 0.00030 -0.00025 0.00005 2.07239 R75 2.06909 -0.00074 0.00051 -0.00281 -0.00231 2.06679 R76 2.06282 0.00040 -0.00024 0.00152 0.00129 2.06411 R77 1.90778 0.00049 -0.00105 0.00084 -0.00021 1.90757 R78 1.91061 0.00057 0.00110 0.00158 0.00268 1.91330 R79 2.32991 -0.00213 0.00275 -0.00390 -0.00114 2.32877 R80 2.86252 0.00189 -0.00272 0.00803 0.00531 2.86783 R81 2.07223 -0.00002 0.00031 -0.00020 0.00011 2.07234 R82 2.06849 -0.00061 0.00035 -0.00222 -0.00187 2.06662 R83 2.06267 0.00036 -0.00024 0.00142 0.00117 2.06384 R84 1.90880 -0.00002 0.00053 -0.00012 0.00042 1.90922 R85 1.91106 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-2.37416 D74 -1.34648 0.00193 0.02565 0.02184 0.04747 -1.29901 D75 2.76833 -0.00128 0.00425 0.00757 0.01189 2.78022 D76 0.68421 0.00018 0.01060 0.01943 0.03005 0.71427 D77 0.03079 0.00011 0.00609 0.00206 0.00816 0.03896 D78 -3.13567 0.00010 0.00424 0.00851 0.01279 -3.12288 D79 -3.13785 -0.00021 -0.00346 -0.01458 -0.01809 3.12725 D80 -0.02113 -0.00022 -0.00531 -0.00814 -0.01346 -0.03459 D81 2.48893 -0.00039 0.02457 -0.01926 0.00517 2.49410 D82 -0.71243 0.00020 0.02729 0.00712 0.03428 -0.67815 D83 -1.64335 -0.00053 0.03958 -0.01708 0.02268 -1.62066 D84 1.43848 0.00006 0.04230 0.00929 0.05178 1.49026 D85 0.43138 -0.00022 0.03069 -0.01921 0.01142 0.44280 D86 -2.76998 0.00037 0.03341 0.00716 0.04052 -2.72945 D87 -3.07433 0.00007 0.01714 -0.03136 -0.01417 -3.08849 D88 -0.92626 -0.00020 0.01848 -0.03981 -0.02130 -0.94756 D89 1.10170 -0.00043 0.01288 -0.04185 -0.02902 1.07268 D90 1.01828 -0.00084 0.00189 -0.03900 -0.03713 0.98115 D91 -3.11684 -0.00112 0.00323 -0.04745 -0.04426 3.12209 D92 -1.08888 -0.00135 -0.00237 -0.04949 -0.05198 -1.14086 D93 -1.00959 -0.00057 0.01527 -0.03923 -0.02386 -1.03344 D94 1.13848 -0.00084 0.01661 -0.04767 -0.03099 1.10749 D95 -3.11674 -0.00107 0.01102 -0.04971 -0.03872 3.12773 D96 0.29195 -0.00212 -0.14140 -0.02408 -0.16557 0.12638 D97 -3.01244 -0.00304 -0.19087 -0.03886 -0.22963 3.04112 D98 -2.91137 -0.00147 -0.13882 0.00345 -0.13548 -3.04685 D99 0.06743 -0.00240 -0.18830 -0.01132 -0.19954 -0.13211 D100 1.29591 -0.00324 0.02035 -0.07766 -0.05734 1.23857 D101 -1.78782 -0.00274 0.03113 -0.07675 -0.04559 -1.83341 D102 -0.82271 -0.00156 0.02565 -0.06602 -0.04040 -0.86310 D103 2.37675 -0.00106 0.03642 -0.06511 -0.02865 2.34810 D104 -2.86753 -0.00136 0.02952 -0.06399 -0.03451 -2.90204 D105 0.33192 -0.00086 0.04030 -0.06308 -0.02276 0.30916 D106 -3.08276 0.00131 0.01907 -0.01283 0.00618 -3.07658 D107 0.05503 0.00043 0.01153 -0.00147 0.01016 0.06519 D108 0.01369 0.00099 0.01071 -0.01353 -0.00290 0.01079 D109 -3.13171 0.00011 0.00317 -0.00217 0.00108 -3.13063 D110 3.07452 -0.00104 -0.02074 0.02530 0.00452 3.07904 D111 -0.01620 -0.00041 -0.00292 -0.01181 -0.01455 -0.03075 D112 -0.01745 -0.00054 -0.01144 0.02609 0.01471 -0.00274 D113 -3.10817 0.00009 0.00638 -0.01102 -0.00436 -3.11253 D114 -0.00498 -0.00111 -0.00622 -0.00438 -0.01048 -0.01546 D115 3.13332 -0.00040 -0.00862 0.01632 0.00802 3.14134 D116 3.14036 -0.00025 0.00120 -0.01557 -0.01440 3.12596 D117 -0.00452 0.00046 -0.00121 0.00512 0.00410 -0.00042 D118 0.01484 -0.00012 0.00798 -0.02924 -0.02123 -0.00639 D119 -2.89551 0.00156 0.02960 -0.03089 -0.00056 -2.89608 D120 3.11052 -0.00070 -0.00801 0.00408 -0.00403 3.10650 D121 0.20017 0.00098 0.01361 0.00243 0.01664 0.21680 D122 -0.00590 0.00075 -0.00101 0.02035 0.01927 0.01336 D123 2.87585 0.00047 -0.01036 0.02447 0.01505 2.89090 D124 3.13908 0.00002 0.00147 -0.00099 0.00022 3.13930 D125 -0.26235 -0.00026 -0.00788 0.00313 -0.00400 -0.26635 D126 -0.09528 -0.00172 0.00301 -0.04140 -0.03915 -0.13442 D127 -2.39325 -0.00284 -0.02125 -0.04062 -0.06173 -2.45498 D128 1.76365 -0.00626 -0.03438 -0.05798 -0.09211 1.67154 D129 -2.94403 -0.00054 0.01964 -0.04440 -0.02528 -2.96931 D130 1.04119 -0.00167 -0.00462 -0.04362 -0.04786 0.99332 D131 -1.08510 -0.00509 -0.01776 -0.06099 -0.07824 -1.16335 D132 1.72922 0.00125 0.05356 0.10373 0.15727 1.88649 D133 -0.46956 0.00173 0.05097 0.14124 0.19217 -0.27739 D134 -2.56699 0.00235 0.05160 0.11749 0.16904 -2.39795 D135 -1.41109 0.00019 0.04989 0.09491 0.14485 -1.26624 D136 2.67332 0.00067 0.04729 0.13242 0.17975 2.85307 D137 0.57589 0.00129 0.04792 0.10867 0.15661 0.73251 D138 -0.00654 0.00017 -0.00397 -0.03132 -0.03516 -0.04170 D139 3.10208 0.00039 -0.00451 -0.04960 -0.05414 3.04794 D140 3.13633 -0.00088 -0.00760 -0.04000 -0.04757 3.08876 D141 -0.03824 -0.00065 -0.00814 -0.05828 -0.06655 -0.10479 D142 2.60450 0.00359 0.04789 0.10595 0.15374 2.75825 D143 -0.55271 0.00334 0.03962 0.08926 0.12880 -0.42391 D144 -1.46748 -0.00092 0.04387 0.08027 0.12421 -1.34327 D145 1.65849 -0.00117 0.03561 0.06358 0.09927 1.75776 D146 0.58856 0.00100 0.04368 0.08809 0.13178 0.72033 D147 -2.56866 0.00075 0.03542 0.07140 0.10684 -2.46183 D148 -1.50281 0.00250 0.06857 0.05341 0.12201 -1.38080 D149 0.58624 0.00102 0.05969 0.07227 0.13201 0.71824 D150 2.60628 0.00116 0.05149 0.07758 0.12910 2.73537 D151 2.53757 0.00252 0.06517 0.08719 0.15230 2.68987 D152 -1.65657 0.00103 0.05629 0.10605 0.16230 -1.49427 D153 0.36347 0.00118 0.04809 0.11136 0.15939 0.52286 D154 0.55493 0.00186 0.06971 0.08123 0.15096 0.70589 D155 2.64398 0.00038 0.06083 0.10009 0.16096 2.80494 D156 -1.61916 0.00052 0.05263 0.10540 0.15804 -1.46112 D157 -0.09744 0.00233 0.14152 0.03975 0.18128 0.08384 D158 3.11648 0.00164 0.15390 -0.00090 0.15300 -3.01370 D159 3.02785 0.00208 0.13288 0.02237 0.15524 -3.10009 D160 -0.04142 0.00138 0.14526 -0.01829 0.12696 0.08555 D161 -0.94761 -0.00332 0.01745 0.03135 0.04884 -0.89877 D162 2.17588 -0.00354 0.01270 0.04879 0.06144 2.23731 D163 -3.06163 -0.00081 0.02898 0.00975 0.03876 -3.02286 D164 0.06187 -0.00104 0.02423 0.02719 0.05136 0.11322 D165 1.21166 -0.00149 0.03480 -0.00030 0.03458 1.24623 D166 -1.94804 -0.00171 0.03006 0.01714 0.04717 -1.90087 D167 3.11119 0.00038 -0.00281 0.02726 0.02455 3.13574 D168 -0.02751 -0.00023 -0.00527 0.01433 0.00903 -0.01848 D169 -0.01621 0.00062 0.00102 0.01365 0.01474 -0.00147 D170 3.12828 0.00001 -0.00145 0.00071 -0.00078 3.12750 D171 -3.11550 0.00030 0.00662 -0.04531 -0.03862 3.12907 D172 -0.00801 -0.00022 -0.00417 -0.01352 -0.01789 -0.02590 D173 0.01069 0.00017 0.00267 -0.03044 -0.02785 -0.01716 D174 3.11818 -0.00035 -0.00812 0.00136 -0.00712 3.11106 D175 0.01645 -0.00125 -0.00456 0.00854 0.00395 0.02040 D176 -3.11552 -0.00001 0.00285 -0.01777 -0.01520 -3.13072 D177 -3.12798 -0.00066 -0.00214 0.02123 0.01918 -3.10880 D178 0.02323 0.00059 0.00527 -0.00508 0.00003 0.02326 D179 -0.00117 -0.00089 -0.00535 0.03599 0.03074 0.02957 D180 2.98573 -0.00034 -0.02626 0.03849 0.01135 2.99708 D181 -3.11142 -0.00039 0.00447 0.00709 0.01176 -3.09966 D182 -0.12451 0.00017 -0.01643 0.00959 -0.00764 -0.13215 D183 -0.00939 0.00130 0.00599 -0.02685 -0.02090 -0.03028 D184 -2.95509 0.00238 0.02261 -0.02841 -0.00664 -2.96173 D185 3.12219 0.00000 -0.00173 0.00058 -0.00096 3.12123 D186 0.17648 0.00109 0.01489 -0.00098 0.01330 0.18978 D187 0.89442 -0.00125 0.05363 0.00826 0.06285 0.95727 D188 -3.08651 0.00045 0.09647 0.01508 0.11210 -2.97441 D189 -1.02522 -0.00180 0.08801 0.01285 0.09938 -0.92583 D190 -2.46014 -0.00157 0.03244 0.01085 0.04423 -2.41590 D191 -0.15788 0.00014 0.07528 0.01767 0.09348 -0.06441 D192 1.90341 -0.00211 0.06682 0.01544 0.08076 1.98418 D193 -1.57192 -0.00013 -0.00472 -0.00863 -0.01334 -1.58525 D194 0.52353 -0.00000 -0.00576 -0.00596 -0.01171 0.51182 D195 2.65239 -0.00016 -0.00135 -0.01011 -0.01145 2.64094 D196 1.54874 -0.00007 -0.00460 -0.00432 -0.00893 1.53982 D197 -2.63899 0.00006 -0.00564 -0.00165 -0.00730 -2.64629 D198 -0.51013 -0.00010 -0.00123 -0.00580 -0.00704 -0.51718 D199 -1.57363 -0.00013 -0.00347 -0.00812 -0.01159 -1.58521 D200 0.52110 0.00003 -0.00498 -0.00506 -0.01004 0.51106 D201 2.65023 -0.00012 -0.00050 -0.00918 -0.00968 2.64055 D202 1.55277 -0.00011 -0.00520 -0.00556 -0.01076 1.54202 D203 -2.63569 0.00004 -0.00671 -0.00250 -0.00921 -2.64490 D204 -0.50656 -0.00011 -0.00223 -0.00661 -0.00885 -0.51541 D205 -1.56795 -0.00010 -0.00284 -0.00836 -0.01118 -1.57913 D206 0.52792 0.00002 -0.00388 -0.00587 -0.00974 0.51818 D207 2.65681 -0.00015 0.00046 -0.01040 -0.00993 2.64688 D208 1.54814 -0.00005 -0.00482 -0.00144 -0.00627 1.54188 D209 -2.63917 0.00008 -0.00586 0.00104 -0.00483 -2.64399 D210 -0.51028 -0.00010 -0.00152 -0.00349 -0.00502 -0.51530 D211 -1.55344 -0.00024 -0.00124 -0.02399 -0.02529 -1.57873 D212 0.54198 -0.00079 -0.00568 -0.03509 -0.04085 0.50113 D213 2.67476 -0.00046 0.00199 -0.02685 -0.02488 2.64988 D214 1.55434 0.00015 -0.00206 -0.04196 -0.04397 1.51037 D215 -2.63342 -0.00040 -0.00649 -0.05306 -0.05953 -2.69295 D216 -0.50065 -0.00007 0.00118 -0.04482 -0.04355 -0.54420 Item Value Threshold Converged? Maximum Force 0.007228 0.000450 NO RMS Force 0.001609 0.000300 NO Maximum Displacement 1.325012 0.001800 NO RMS Displacement 0.237843 0.001200 NO Predicted change in Energy=-1.069477D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:25:42 2025, MaxMem= 4026531840 cpu: 2.7 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 4.055545 3.447348 -0.778795 2 6 0 2.799644 3.361391 -1.516571 3 6 0 2.720988 4.514512 -2.539906 4 8 0 2.937972 5.678391 -2.203460 5 6 0 1.632818 3.423859 -0.516462 6 16 0 -0.018011 3.225103 -1.321611 7 1 0 4.064103 3.985072 0.077039 8 1 0 2.799398 2.398297 -2.033482 9 1 0 1.781393 2.630085 0.222558 10 1 0 1.672336 4.385048 0.007743 11 7 0 -2.529844 9.590533 0.727410 12 6 0 -1.955036 8.507047 1.528571 13 6 0 -0.754965 9.086554 2.312740 14 8 0 -0.927239 9.652344 3.391937 15 6 0 -1.686658 7.284143 0.640848 16 16 0 -0.906088 5.892580 1.581673 17 1 0 -2.011210 9.901712 -0.083502 18 1 0 -2.709700 8.262631 2.276689 19 1 0 -2.646153 6.968994 0.225744 20 1 0 -1.055271 7.560618 -0.212978 21 7 0 -3.235587 -3.456766 1.831853 22 6 0 -3.343324 -2.018689 1.652374 23 6 0 -3.629199 -1.597386 0.191636 24 8 0 -4.376947 -0.643193 -0.049286 25 6 0 -2.067091 -1.344522 2.230085 26 6 0 -2.087135 0.147944 2.170755 27 7 0 -2.899307 0.940473 2.964093 28 6 0 -1.432167 1.027499 1.346443 29 6 0 -2.729525 2.230375 2.600821 30 7 0 -1.835415 2.318371 1.626009 31 1 0 -2.328814 -3.864074 2.019526 32 1 0 -4.215146 -1.671149 2.210877 33 1 0 -1.968310 -1.691415 3.265385 34 1 0 -1.179688 -1.692601 1.690471 35 1 0 -3.519650 0.618393 3.696051 36 1 0 -0.722714 0.825842 0.557663 37 1 0 -3.248261 3.056166 3.063839 38 7 0 -7.065175 0.479894 -0.213087 39 6 0 -7.255668 1.325390 -1.379232 40 6 0 -8.272052 0.772422 -2.401342 41 8 0 -8.820442 1.535438 -3.196204 42 6 0 -5.910832 1.597469 -2.095607 43 6 0 -5.058097 2.647594 -1.458675 44 7 0 -5.474563 3.923625 -1.114473 45 6 0 -3.743495 2.596212 -1.082174 46 6 0 -4.431387 4.581871 -0.556442 47 7 0 -3.354303 3.808321 -0.543818 48 1 0 -6.198846 -0.039414 -0.105343 49 1 0 -7.711480 2.259181 -1.039110 50 1 0 -5.316658 0.676955 -2.119701 51 1 0 -6.124620 1.855288 -3.139909 52 1 0 -6.396200 4.315069 -1.260367 53 1 0 -3.061513 1.763113 -1.154866 54 1 0 -4.498341 5.595364 -0.192396 55 30 0 -1.454389 3.968552 0.374581 56 6 0 5.224598 2.947817 -1.265256 57 8 0 5.284715 2.350868 -2.344149 58 6 0 6.451740 3.193776 -0.402965 59 1 0 6.924617 4.135324 -0.707407 60 1 0 6.214408 3.263325 0.662286 61 1 0 7.169216 2.386442 -0.566513 62 7 0 2.407661 4.156283 -3.806297 63 1 0 2.202165 3.201462 -4.060981 64 1 0 2.309776 4.871082 -4.515373 65 6 0 -3.696409 10.224046 1.045685 66 8 0 -4.388387 9.902558 2.013784 67 6 0 -4.075380 11.374996 0.127394 68 1 0 -3.655469 12.306861 0.524851 69 1 0 -3.703112 11.245074 -0.892759 70 1 0 -5.163070 11.473558 0.110297 71 7 0 0.450890 9.015286 1.705492 72 1 0 0.627483 8.385878 0.936317 73 1 0 1.255374 9.319303 2.239797 74 6 0 -4.341861 -4.258896 1.813031 75 8 0 -5.464877 -3.797022 1.602916 76 6 0 -4.089240 -5.738308 2.037995 77 1 0 -3.922054 -6.227387 1.070806 78 1 0 -3.216262 -5.927420 2.668967 79 1 0 -4.975423 -6.184340 2.494613 80 7 0 -2.995749 -2.298242 -0.765273 81 1 0 -2.453203 -3.123768 -0.553418 82 1 0 -3.221863 -2.113777 -1.734382 83 6 0 -8.033737 0.386495 0.745852 84 8 0 -9.075687 1.043558 0.678799 85 6 0 -7.774303 -0.621720 1.848721 86 1 0 -8.200977 -1.588361 1.554298 87 1 0 -6.711507 -0.778734 2.038392 88 1 0 -8.278456 -0.293889 2.760825 89 7 0 -8.463606 -0.561931 -2.386803 90 1 0 -8.026954 -1.159264 -1.700093 91 1 0 -9.031731 -0.989689 -3.106089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0504010 0.0299619 0.0225784 Leave Link 202 at Sat Jan 4 23:25:42 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7414.1668955167 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6923 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.14D-11 GePol: Maximum weight of points = 0.21396 GePol: Number of points with low weight = 464 GePol: Fraction of low-weight points (<1% of avg) = 6.70% GePol: Cavity surface area = 883.228 Ang**2 GePol: Cavity volume = 983.550 Ang**3 Leave Link 301 at Sat Jan 4 23:25:42 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26266 LenP2D= 80054. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.09D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 790 790 790 790 790 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:25:43 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:25:43 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.031479 0.012230 0.008842 Rot= 0.999994 -0.000301 0.003082 -0.001667 Ang= -0.40 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.38184042296 Leave Link 401 at Sat Jan 4 23:25:46 2025, MaxMem= 4026531840 cpu: 64.8 elap: 2.7 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 143783787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.40D-14 for 842. Iteration 1 A*A^-1 deviation from orthogonality is 1.18D-14 for 6903 4985. Iteration 1 A^-1*A deviation from unit magnitude is 1.45D-14 for 546. Iteration 1 A^-1*A deviation from orthogonality is 5.29D-15 for 5243 5222. E= -3298.35979178461 DIIS: error= 1.15D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.35979178461 IErMin= 1 ErrMin= 1.15D-02 ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-01 BMatP= 1.79D-01 IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.73D-03 MaxDP=9.35D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.73D-03 CP: 9.97D-01 E= -3297.43013564511 Delta-E= 0.929656139499 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.76D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3298.35979178461 IErMin= 1 ErrMin= 1.15D-02 ErrMax= 2.76D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D+00 BMatP= 1.79D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D+00 0.994D-01 Coeff: 0.901D+00 0.994D-01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=8.52D-04 MaxDP=7.95D-02 DE= 9.30D-01 OVMax= 9.93D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.05D-04 CP: 9.97D-01 1.61D-01 E= -3298.63029003974 Delta-E= -1.200154394632 Rises=F Damp=F DIIS: error= 4.57D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.63029003974 IErMin= 3 ErrMin= 4.57D-03 ErrMax= 4.57D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.19D-02 BMatP= 1.79D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-02 0.135D+00 0.871D+00 Coeff: -0.580D-02 0.135D+00 0.871D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.79D-04 MaxDP=2.89D-02 DE=-1.20D+00 OVMax= 2.83D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.04D-04 CP: 9.96D-01 2.62D-01 9.15D-01 E= -3298.65372091708 Delta-E= -0.023430877345 Rises=F Damp=F DIIS: error= 3.71D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.65372091708 IErMin= 4 ErrMin= 3.71D-03 ErrMax= 3.71D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-02 BMatP= 4.19D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-01 0.666D-01 0.510D+00 0.455D+00 Coeff: -0.315D-01 0.666D-01 0.510D+00 0.455D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=1.56D-02 DE=-2.34D-02 OVMax= 2.07D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 7.05D-05 CP: 9.96D-01 2.59D-01 9.45D-01 4.92D-01 E= -3298.66242975977 Delta-E= -0.008708842688 Rises=F Damp=F DIIS: error= 8.98D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.66242975977 IErMin= 5 ErrMin= 8.98D-04 ErrMax= 8.98D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.91D-04 BMatP= 1.14D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.180D-01 0.163D+00 0.241D+00 0.590D+00 Coeff: -0.121D-01 0.180D-01 0.163D+00 0.241D+00 0.590D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.83D-05 MaxDP=3.54D-03 DE=-8.71D-03 OVMax= 7.93D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 9.96D-01 2.63D-01 9.42D-01 5.62D-01 6.64D-01 E= -3298.66288813202 Delta-E= -0.000458372249 Rises=F Damp=F DIIS: error= 3.81D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.66288813202 IErMin= 6 ErrMin= 3.81D-04 ErrMax= 3.81D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-04 BMatP= 6.91D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-02 0.275D-02 0.338D-01 0.896D-01 0.361D+00 0.516D+00 Coeff: -0.314D-02 0.275D-02 0.338D-01 0.896D-01 0.361D+00 0.516D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=1.30D-03 DE=-4.58D-04 OVMax= 2.61D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.97D-06 CP: 9.96D-01 2.62D-01 9.44D-01 5.59D-01 7.29D-01 CP: 6.16D-01 E= -3298.66298956970 Delta-E= -0.000101437683 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.66298956970 IErMin= 7 ErrMin= 5.37D-05 ErrMax= 5.37D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.54D-06 BMatP= 1.33D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-03 0.777D-05 0.397D-02 0.254D-01 0.126D+00 0.245D+00 Coeff-Com: 0.600D+00 Coeff: -0.628D-03 0.777D-05 0.397D-02 0.254D-01 0.126D+00 0.245D+00 Coeff: 0.600D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=3.25D-04 DE=-1.01D-04 OVMax= 5.74D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.48D-06 CP: 9.96D-01 2.61D-01 9.44D-01 5.63D-01 7.35D-01 CP: 6.38D-01 6.76D-01 E= -3298.66299332178 Delta-E= -0.000003752075 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.66299332178 IErMin= 8 ErrMin= 2.74D-05 ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-06 BMatP= 5.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-04-0.308D-03-0.164D-02 0.558D-02 0.373D-01 0.925D-01 Coeff-Com: 0.359D+00 0.508D+00 Coeff: -0.723D-04-0.308D-03-0.164D-02 0.558D-02 0.373D-01 0.925D-01 Coeff: 0.359D+00 0.508D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=1.28D-04 DE=-3.75D-06 OVMax= 2.60D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.94D-07 CP: 9.96D-01 2.62D-01 9.44D-01 5.64D-01 7.37D-01 CP: 6.40D-01 7.51D-01 6.46D-01 E= -3298.66299421198 Delta-E= -0.000000890204 Rises=F Damp=F DIIS: error= 7.95D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.66299421198 IErMin= 9 ErrMin= 7.95D-06 ErrMax= 7.95D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.42D-08 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-04-0.174D-03-0.128D-02 0.525D-03 0.745D-02 0.263D-01 Coeff-Com: 0.137D+00 0.276D+00 0.554D+00 Coeff: 0.290D-04-0.174D-03-0.128D-02 0.525D-03 0.745D-02 0.263D-01 Coeff: 0.137D+00 0.276D+00 0.554D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.05D-07 MaxDP=3.87D-05 DE=-8.90D-07 OVMax= 6.44D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 9.96D-01 2.62D-01 9.44D-01 5.64D-01 7.37D-01 CP: 6.46D-01 7.49D-01 6.86D-01 7.02D-01 E= -3298.66299427545 Delta-E= -0.000000063466 Rises=F Damp=F DIIS: error= 3.04D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.66299427545 IErMin=10 ErrMin= 3.04D-06 ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-08 BMatP= 8.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-04-0.378D-04-0.420D-03-0.565D-03-0.181D-02-0.397D-03 Coeff-Com: 0.154D-01 0.642D-01 0.304D+00 0.620D+00 Coeff: 0.212D-04-0.378D-04-0.420D-03-0.565D-03-0.181D-02-0.397D-03 Coeff: 0.154D-01 0.642D-01 0.304D+00 0.620D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=1.44D-05 DE=-6.35D-08 OVMax= 1.64D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.74D-08 CP: 9.96D-01 2.62D-01 9.44D-01 5.64D-01 7.37D-01 CP: 6.46D-01 7.57D-01 6.91D-01 7.58D-01 7.66D-01 E= -3298.66299428396 Delta-E= -0.000000008506 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.66299428396 IErMin=11 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.929D-05-0.325D-05-0.114D-03-0.392D-03-0.188D-02-0.310D-02 Coeff-Com: -0.551D-02 0.719D-02 0.112D+00 0.344D+00 0.548D+00 Coeff: 0.929D-05-0.325D-05-0.114D-03-0.392D-03-0.188D-02-0.310D-02 Coeff: -0.551D-02 0.719D-02 0.112D+00 0.344D+00 0.548D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.56D-08 MaxDP=4.97D-06 DE=-8.51D-09 OVMax= 4.68D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.80D-08 CP: 9.96D-01 2.62D-01 9.44D-01 5.64D-01 7.37D-01 CP: 6.46D-01 7.56D-01 6.96D-01 7.79D-01 8.02D-01 CP: 7.32D-01 E= -3298.66299428500 Delta-E= -0.000000001046 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3298.66299428500 IErMin=12 ErrMin= 3.45D-07 ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-05 0.245D-05-0.975D-05-0.137D-03-0.766D-03-0.157D-02 Coeff-Com: -0.451D-02-0.298D-02 0.275D-01 0.118D+00 0.289D+00 0.575D+00 Coeff: 0.279D-05 0.245D-05-0.975D-05-0.137D-03-0.766D-03-0.157D-02 Coeff: -0.451D-02-0.298D-02 0.275D-01 0.118D+00 0.289D+00 0.575D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.55D-06 DE=-1.05D-09 OVMax= 1.49D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 9.96D-01 2.62D-01 9.44D-01 5.64D-01 7.37D-01 CP: 6.46D-01 7.57D-01 6.96D-01 7.82D-01 8.18D-01 CP: 7.45D-01 7.67D-01 E= -3298.66299428508 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 7.78D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3298.66299428508 IErMin=13 ErrMin= 7.78D-08 ErrMax= 7.78D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-06 0.155D-05 0.437D-05-0.374D-04-0.237D-03-0.535D-03 Coeff-Com: -0.184D-02-0.217D-02 0.384D-02 0.277D-01 0.999D-01 0.291D+00 Coeff-Com: 0.583D+00 Coeff: 0.494D-06 0.155D-05 0.437D-05-0.374D-04-0.237D-03-0.535D-03 Coeff: -0.184D-02-0.217D-02 0.384D-02 0.277D-01 0.999D-01 0.291D+00 Coeff: 0.583D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.85D-09 MaxDP=4.42D-07 DE=-8.00D-11 OVMax= 5.63D-07 Error on total polarization charges = 0.01263 SCF Done: E(RB3LYP) = -3298.66299429 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0283 KE= 3.207823098235D+03 PE=-2.259642319943D+04 EE= 8.675770211390D+03 Leave Link 502 at Sat Jan 4 23:27:15 2025, MaxMem= 4026531840 cpu: 2040.1 elap: 89.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:27:16 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= 42778 NPrTT= 267116 LenC2= 26266 LenP2D= 80054. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 308 Leave Link 701 at Sat Jan 4 23:27:19 2025, MaxMem= 4026531840 cpu: 70.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:27:19 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:27:30 2025, MaxMem= 4026531840 cpu: 278.6 elap: 11.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 1.36347484D-01-9.11199307D+00 1.85838556D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000571209 -0.001776020 0.000436738 2 6 0.000789639 0.000202688 0.000199835 3 6 -0.001064917 0.000554805 0.000355897 4 8 -0.000234461 -0.000029675 0.000241515 5 6 0.000658142 0.000336914 0.000067430 6 16 0.000040590 -0.000074713 -0.000219692 7 1 0.000390722 0.000854333 -0.000273579 8 1 -0.000531494 0.000089983 -0.000379884 9 1 0.000158084 0.000060771 0.000047884 10 1 -0.000408856 0.000189201 -0.000344004 11 7 -0.000050660 -0.001406618 0.000050183 12 6 -0.001079806 0.003436775 -0.000957721 13 6 -0.004856312 -0.002985172 0.002401109 14 8 0.000409905 -0.000100776 -0.001210679 15 6 0.000872604 -0.000291546 -0.001248343 16 16 -0.002073017 -0.002037736 0.001565764 17 1 0.000198116 0.000765734 0.000196190 18 1 0.000358246 -0.000284873 0.000653250 19 1 -0.000182833 0.000062828 -0.000160492 20 1 0.000274418 -0.000174488 0.000324712 21 7 0.001277706 0.000200446 -0.001896727 22 6 0.000611505 0.001055194 0.000576844 23 6 -0.000317947 -0.002609365 0.003543518 24 8 0.001147051 -0.000694810 -0.000287443 25 6 -0.000524231 0.000116022 -0.000386653 26 6 -0.000335529 -0.000534944 -0.001204011 27 7 -0.000817218 0.000202391 -0.000468811 28 6 -0.000358856 -0.000369513 0.000956428 29 6 0.001969033 0.000085224 0.001799260 30 7 0.000124596 -0.000401149 0.000609154 31 1 0.000025753 0.000068861 0.000834181 32 1 -0.000490566 -0.000110938 0.000545930 33 1 0.000469713 0.000603443 0.000460263 34 1 -0.000727566 -0.000506037 -0.000667427 35 1 -0.000082861 0.000063101 0.000149821 36 1 0.000384539 -0.000100034 0.000282300 37 1 0.000068467 0.000065555 0.000051094 38 7 -0.002951595 -0.001676028 0.001399618 39 6 -0.001686648 0.000352785 0.003034807 40 6 0.000530335 0.000732557 0.000398394 41 8 0.001246641 -0.000380342 -0.001015705 42 6 -0.000077611 -0.000501904 -0.002128847 43 6 -0.000793564 -0.001457354 0.002403840 44 7 0.000370553 -0.000280342 -0.000049699 45 6 0.001606487 0.000489737 -0.002027553 46 6 0.000212578 -0.000138237 -0.003693422 47 7 -0.001757665 0.000119263 0.003958390 48 1 0.003398469 0.000336544 -0.000203752 49 1 0.000562168 0.001590375 -0.001091079 50 1 -0.001550618 0.000023742 -0.000162210 51 1 -0.000996766 0.002392065 0.000780846 52 1 0.000075222 0.000137395 0.000058800 53 1 -0.000047908 0.000222746 -0.000147115 54 1 0.000219503 0.000139432 -0.000070975 55 30 0.000627341 0.002710488 -0.001468568 56 6 0.000398095 -0.001016640 -0.001767988 57 8 0.000145934 0.000847516 0.001445640 58 6 -0.000140361 0.000268777 -0.000376472 59 1 0.000069660 -0.000155286 -0.000100594 60 1 -0.000127150 -0.000033476 0.000302869 61 1 -0.000228201 0.000051601 0.000147548 62 7 0.001597100 -0.000332040 -0.000468797 63 1 -0.000087098 0.000049276 0.000068983 64 1 -0.000476615 0.000142633 0.000116187 65 6 -0.001895127 -0.000713316 0.000839221 66 8 0.000898173 0.000576949 -0.001008082 67 6 0.000313504 -0.000013721 0.000433382 68 1 -0.000157534 -0.000033749 0.000090031 69 1 0.000095687 -0.000081415 -0.000222613 70 1 0.000210636 -0.000187701 -0.000076318 71 7 0.005541274 0.002411316 -0.000393981 72 1 -0.000302955 -0.001074388 0.000116711 73 1 0.000601021 0.000367206 -0.000917886 74 6 -0.002659220 0.000194882 0.000317869 75 8 0.001699476 -0.000577368 -0.000194056 76 6 0.000137047 0.000284088 -0.000694182 77 1 -0.000136668 -0.000017473 0.000063298 78 1 0.000120080 0.000024247 0.000172040 79 1 0.000184747 0.000194631 0.000035692 80 7 -0.000642522 0.000439775 -0.002073649 81 1 -0.000737772 -0.000526831 0.000407395 82 1 0.001356600 0.000337991 -0.000151562 83 6 -0.000300341 0.001279005 -0.003056536 84 8 -0.000359926 -0.000392893 0.000888764 85 6 -0.000976339 0.000079188 -0.000104037 86 1 -0.000533462 0.000215052 0.000033508 87 1 0.001685268 0.000404003 0.000537089 88 1 0.000826585 -0.000022650 0.000098607 89 7 -0.000613946 -0.003422409 -0.002288008 90 1 0.001330888 0.000586112 -0.000151271 91 1 -0.001343953 0.000508322 0.001311592 ------------------------------------------------------------------- Cartesian Forces: Max 0.005541274 RMS 0.001145512 Leave Link 716 at Sat Jan 4 23:27:30 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 0.007339339 RMS 0.001051836 Search for a local minimum. Step number 12 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10518D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -8.47D-03 DEPred=-1.07D-02 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 2.8821D+00 3.3017D+00 Trust test= 7.92D-01 RLast= 1.10D+00 DXMaxT set to 2.88D+00 ITU= 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00296 0.00318 0.00319 Eigenvalues --- 0.00362 0.00365 0.00381 0.00412 0.00423 Eigenvalues --- 0.00480 0.00487 0.00498 0.00506 0.00543 Eigenvalues --- 0.00659 0.00660 0.00660 0.00662 0.00783 Eigenvalues --- 0.01113 0.01179 0.01199 0.01201 0.01258 Eigenvalues --- 0.01268 0.01325 0.01336 0.01354 0.01384 Eigenvalues --- 0.01404 0.01415 0.01425 0.01441 0.01472 Eigenvalues --- 0.01530 0.01728 0.02048 0.02069 0.02107 Eigenvalues --- 0.02122 0.02142 0.02218 0.02231 0.02328 Eigenvalues --- 0.02347 0.02354 0.02358 0.02370 0.02376 Eigenvalues --- 0.02475 0.02483 0.02510 0.02530 0.02552 Eigenvalues --- 0.02552 0.02553 0.02675 0.02799 0.02816 Eigenvalues --- 0.02895 0.03220 0.03844 0.04025 0.04118 Eigenvalues --- 0.04315 0.04611 0.04635 0.04640 0.04819 Eigenvalues --- 0.05029 0.05057 0.05315 0.05388 0.05469 Eigenvalues --- 0.05852 0.05911 0.05998 0.06328 0.06355 Eigenvalues --- 0.06532 0.06798 0.06992 0.07027 0.07046 Eigenvalues --- 0.07052 0.07059 0.07532 0.07536 0.07540 Eigenvalues --- 0.07565 0.09192 0.09570 0.09777 0.10583 Eigenvalues --- 0.11199 0.11238 0.11838 0.12038 0.12319 Eigenvalues --- 0.13017 0.13130 0.13422 0.13828 0.13857 Eigenvalues --- 0.14859 0.15533 0.15897 0.15944 0.15988 Eigenvalues --- 0.15993 0.15997 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16025 0.16031 0.16062 0.16331 Eigenvalues --- 0.16667 0.17059 0.17519 0.17834 0.18021 Eigenvalues --- 0.18104 0.18778 0.19058 0.19513 0.20199 Eigenvalues --- 0.20916 0.21916 0.21998 0.22012 0.22054 Eigenvalues --- 0.22071 0.22099 0.22249 0.22671 0.22729 Eigenvalues --- 0.22996 0.23469 0.23561 0.23850 0.24570 Eigenvalues --- 0.24908 0.24942 0.24963 0.24978 0.24985 Eigenvalues --- 0.24988 0.24997 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25025 0.25065 0.25178 Eigenvalues --- 0.25205 0.25294 0.25368 0.25494 0.28956 Eigenvalues --- 0.29089 0.29317 0.29378 0.29421 0.29474 Eigenvalues --- 0.29676 0.29743 0.31534 0.31552 0.31553 Eigenvalues --- 0.31623 0.31988 0.32069 0.33302 0.33338 Eigenvalues --- 0.33422 0.33505 0.34714 0.34776 0.34808 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.34838 0.35535 Eigenvalues --- 0.35852 0.35935 0.35979 0.36002 0.36011 Eigenvalues --- 0.36025 0.36031 0.36054 0.36064 0.36095 Eigenvalues --- 0.36110 0.36113 0.36139 0.36191 0.36445 Eigenvalues --- 0.36987 0.41451 0.42507 0.44848 0.45210 Eigenvalues --- 0.45965 0.45972 0.45972 0.45973 0.45973 Eigenvalues --- 0.45973 0.45974 0.45978 0.47932 0.48227 Eigenvalues --- 0.50825 0.51244 0.51328 0.51369 0.51468 Eigenvalues --- 0.51553 0.54009 0.54065 0.54412 0.55008 Eigenvalues --- 0.55026 0.55055 0.55974 0.56286 0.56635 Eigenvalues --- 0.58320 0.58342 0.58419 0.91500 0.91505 Eigenvalues --- 0.91508 0.93241 0.97104 0.97494 0.97784 Eigenvalues --- 0.97860 2.70998 RFO step: Lambda=-5.94752911D-03 EMin= 2.30180296D-03 Quartic linear search produced a step of -0.04207. Iteration 1 RMS(Cart)= 0.20024242 RMS(Int)= 0.00308878 Iteration 2 RMS(Cart)= 0.00882102 RMS(Int)= 0.00009827 Iteration 3 RMS(Cart)= 0.00001811 RMS(Int)= 0.00009797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009797 ITry= 1 IFail=0 DXMaxC= 1.02D+00 DCOld= 1.00D+10 DXMaxT= 2.88D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75731 -0.00018 -0.00013 0.00065 0.00052 2.75783 R2 1.91009 0.00023 0.00005 -0.00072 -0.00067 1.90943 R3 2.57229 0.00023 -0.00047 0.00520 0.00474 2.57703 R4 2.91722 0.00008 -0.00001 0.00002 0.00001 2.91723 R5 2.90650 -0.00003 0.00015 -0.00068 -0.00053 2.90596 R6 2.06556 0.00010 0.00004 -0.00016 -0.00012 2.06543 R7 2.32589 -0.00000 -0.00006 0.00053 0.00047 2.32636 R8 2.55655 0.00005 0.00002 0.00026 0.00028 2.55682 R9 3.49114 0.00025 0.00004 0.00011 0.00015 3.49129 R10 2.06863 0.00001 -0.00000 -0.00017 -0.00018 2.06845 R11 2.07030 -0.00001 -0.00000 -0.00031 -0.00031 2.06999 R12 4.42897 0.00049 -0.00018 0.00044 0.00025 4.42922 R13 2.76844 -0.00082 -0.00014 -0.00109 -0.00122 2.76721 R14 1.91170 0.00018 0.00006 -0.00082 -0.00076 1.91094 R15 2.57967 0.00026 -0.00049 0.00550 0.00501 2.58469 R16 2.92201 0.00056 0.00014 0.00006 0.00020 2.92221 R17 2.90033 0.00049 0.00012 0.00140 0.00152 2.90184 R18 2.06053 0.00026 0.00004 0.00018 0.00022 2.06074 R19 2.32556 -0.00116 -0.00016 -0.00005 -0.00021 2.32535 R20 2.55492 0.00565 0.00060 0.00664 0.00724 2.56216 R21 3.50028 0.00024 0.00007 -0.00066 -0.00059 3.49969 R22 2.06340 0.00020 -0.00009 0.00052 0.00043 2.06384 R23 2.07363 -0.00014 -0.00006 -0.00026 -0.00032 2.07331 R24 4.41549 -0.00140 0.00131 -0.02088 -0.01957 4.39591 R25 2.74621 -0.00049 0.00003 -0.00025 -0.00022 2.74599 R26 1.91167 0.00015 0.00006 -0.00089 -0.00082 1.91084 R27 2.58251 0.00048 -0.00044 0.00534 0.00491 2.58742 R28 2.92326 -0.00234 -0.00012 -0.00659 -0.00670 2.91656 R29 2.93791 -0.00098 -0.00010 -0.00237 -0.00247 2.93544 R30 2.06386 0.00064 0.00001 0.00114 0.00115 2.06501 R31 2.33567 -0.00117 -0.00036 0.00086 0.00050 2.33617 R32 2.54106 0.00115 0.00062 0.00017 0.00079 2.54184 R33 2.82283 0.00156 0.00002 0.00460 0.00462 2.82746 R34 2.07176 0.00029 0.00003 0.00026 0.00028 2.07205 R35 2.06994 -0.00010 -0.00002 -0.00042 -0.00044 2.06951 R36 2.61651 0.00065 0.00005 0.00111 0.00114 2.61765 R37 2.59250 0.00041 -0.00009 0.00124 0.00121 2.59371 R38 2.55263 0.00047 0.00000 0.00030 0.00023 2.55286 R39 1.91257 0.00014 -0.00002 0.00009 0.00007 1.91264 R40 2.60968 0.00154 0.00016 0.00256 0.00278 2.61246 R41 2.04070 0.00006 0.00000 0.00009 0.00009 2.04079 R42 2.50518 0.00016 0.00000 0.00018 0.00017 2.50534 R43 2.04003 0.00004 0.00001 0.00009 0.00010 2.04013 R44 3.97937 0.00330 -0.00032 0.01936 0.01904 3.99841 R45 2.74566 -0.00037 0.00005 0.00017 0.00021 2.74588 R46 1.91955 0.00270 -0.00022 0.00446 0.00425 1.92380 R47 2.58167 -0.00148 -0.00039 0.00204 0.00164 2.58332 R48 2.91748 0.00111 0.00021 0.00173 0.00194 2.91942 R49 2.92499 -0.00086 0.00056 -0.00483 -0.00427 2.92072 R50 2.06613 0.00078 -0.00007 0.00158 0.00151 2.06764 R51 2.32577 -0.00013 -0.00009 0.00037 0.00029 2.32606 R52 2.54756 0.00238 0.00025 0.00375 0.00400 2.55156 R53 2.82550 0.00030 0.00004 0.00087 0.00091 2.82642 R54 2.07093 -0.00086 -0.00003 -0.00221 -0.00223 2.06869 R55 2.07246 0.00001 -0.00002 -0.00015 -0.00018 2.07228 R56 2.61860 -0.00136 -0.00005 -0.00172 -0.00175 2.61685 R57 2.58594 0.00284 0.00010 0.00419 0.00430 2.59023 R58 2.55840 -0.00154 -0.00014 -0.00213 -0.00226 2.55614 R59 1.91220 -0.00002 0.00001 -0.00032 -0.00031 1.91189 R60 2.61200 0.00131 0.00025 0.00162 0.00185 2.61385 R61 2.03919 -0.00019 0.00004 -0.00063 -0.00059 2.03860 R62 2.50604 -0.00025 -0.00003 -0.00035 -0.00040 2.50564 R63 2.03896 0.00009 0.00000 0.00023 0.00023 2.03919 R64 3.99926 0.00220 0.00141 0.00741 0.00883 4.00809 R65 2.33285 -0.00167 0.00005 -0.00298 -0.00293 2.32992 R66 2.87208 -0.00033 -0.00024 0.00199 0.00176 2.87384 R67 2.07252 -0.00008 -0.00001 -0.00038 -0.00039 2.07213 R68 2.06657 0.00033 0.00009 -0.00045 -0.00036 2.06621 R69 2.06431 -0.00021 -0.00005 0.00013 0.00008 2.06439 R70 1.90738 -0.00005 0.00000 -0.00007 -0.00007 1.90732 R71 1.91162 0.00006 -0.00001 0.00004 0.00003 1.91165 R72 2.32935 -0.00145 0.00005 -0.00281 -0.00277 2.32659 R73 2.87311 -0.00049 -0.00023 0.00148 0.00126 2.87436 R74 2.07239 -0.00006 -0.00000 -0.00036 -0.00036 2.07204 R75 2.06679 0.00025 0.00010 -0.00066 -0.00056 2.06623 R76 2.06411 -0.00023 -0.00005 0.00010 0.00005 2.06416 R77 1.90757 0.00053 0.00001 0.00098 0.00099 1.90855 R78 1.91330 0.00010 -0.00011 0.00072 0.00061 1.91390 R79 2.32877 -0.00173 0.00005 -0.00294 -0.00289 2.32588 R80 2.86783 -0.00049 -0.00022 0.00160 0.00138 2.86921 R81 2.07234 -0.00007 -0.00000 -0.00037 -0.00037 2.07197 R82 2.06662 0.00019 0.00008 -0.00069 -0.00061 2.06601 R83 2.06384 -0.00021 -0.00005 0.00009 0.00004 2.06388 R84 1.90922 0.00012 -0.00002 0.00017 0.00015 1.90937 R85 1.91257 -0.00010 -0.00006 0.00002 -0.00005 1.91253 R86 2.33126 0.00005 0.00002 -0.00119 -0.00117 2.33009 R87 2.86599 0.00012 -0.00018 0.00282 0.00264 2.86863 R88 2.07279 0.00001 0.00002 -0.00023 -0.00021 2.07257 R89 2.06159 0.00168 0.00016 0.00263 0.00280 2.06439 R90 2.06454 -0.00031 -0.00006 -0.00008 -0.00014 2.06441 R91 1.90763 0.00012 0.00000 0.00016 0.00016 1.90780 R92 1.91144 -0.00039 -0.00000 -0.00089 -0.00089 1.91055 A1 2.05641 -0.00006 0.00033 -0.00245 -0.00216 2.05425 A2 2.13757 0.00045 -0.00007 0.00088 0.00077 2.13833 A3 2.08352 -0.00041 -0.00012 -0.00039 -0.00055 2.08297 A4 1.91244 0.00029 0.00004 0.00067 0.00070 1.91314 A5 1.89843 -0.00006 -0.00022 0.00039 0.00017 1.89861 A6 1.86630 -0.00012 -0.00009 0.00112 0.00103 1.86733 A7 1.94127 -0.00038 0.00034 -0.00439 -0.00405 1.93722 A8 1.92268 0.00016 -0.00004 0.00178 0.00174 1.92442 A9 1.92103 0.00013 -0.00005 0.00064 0.00059 1.92162 A10 2.11316 -0.00033 0.00003 -0.00127 -0.00125 2.11191 A11 2.02032 0.00020 -0.00007 0.00177 0.00169 2.02200 A12 2.14970 0.00013 0.00003 -0.00054 -0.00052 2.14917 A13 1.97159 0.00065 0.00047 -0.00067 -0.00019 1.97139 A14 1.88238 -0.00021 -0.00021 0.00038 0.00016 1.88254 A15 1.89589 -0.00005 0.00006 0.00022 0.00027 1.89617 A16 1.91505 -0.00028 -0.00019 -0.00115 -0.00135 1.91370 A17 1.91257 -0.00028 -0.00011 -0.00077 -0.00088 1.91168 A18 1.88417 0.00016 -0.00003 0.00216 0.00213 1.88630 A19 1.77022 0.00015 -0.00055 0.00066 0.00011 1.77033 A20 2.05410 0.00042 0.00011 0.00114 0.00124 2.05535 A21 2.15438 -0.00020 0.00008 -0.00227 -0.00219 2.15219 A22 2.07402 -0.00022 -0.00018 0.00108 0.00091 2.07492 A23 1.88039 0.00064 -0.00067 0.00945 0.00878 1.88918 A24 1.91941 -0.00022 -0.00017 0.00114 0.00097 1.92038 A25 1.84360 -0.00005 0.00012 -0.00001 0.00011 1.84371 A26 2.04456 -0.00012 0.00014 -0.00234 -0.00222 2.04234 A27 1.84753 -0.00003 0.00062 -0.00291 -0.00231 1.84522 A28 1.91693 -0.00020 -0.00003 -0.00513 -0.00517 1.91176 A29 2.10411 -0.00060 -0.00016 -0.00263 -0.00290 2.10121 A30 2.03161 0.00181 -0.00016 0.00677 0.00650 2.03811 A31 2.14476 -0.00127 0.00014 -0.00606 -0.00604 2.13872 A32 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0.03217 0.03020 -1.26881 D75 2.78022 0.00096 -0.00050 0.04248 0.04196 2.82218 D76 0.71427 0.00025 -0.00126 0.03614 0.03488 0.74914 D77 0.03896 0.00021 -0.00034 0.01016 0.00981 0.04876 D78 -3.12288 -0.00007 -0.00054 -0.00091 -0.00143 -3.12431 D79 3.12725 0.00012 0.00076 0.00087 0.00161 3.12886 D80 -0.03459 -0.00017 0.00057 -0.01020 -0.00962 -0.04421 D81 2.49410 0.00078 -0.00022 0.04818 0.04795 2.54205 D82 -0.67815 0.00013 -0.00144 0.02765 0.02617 -0.65198 D83 -1.62066 0.00035 -0.00095 0.03543 0.03449 -1.58617 D84 1.49026 -0.00030 -0.00218 0.01490 0.01271 1.50298 D85 0.44280 0.00085 -0.00048 0.04530 0.04485 0.48765 D86 -2.72945 0.00020 -0.00170 0.02477 0.02307 -2.70639 D87 -3.08849 -0.00001 0.00060 0.01485 0.01542 -3.07307 D88 -0.94756 -0.00024 0.00090 0.01058 0.01148 -0.93608 D89 1.07268 -0.00087 0.00122 0.00474 0.00598 1.07866 D90 0.98115 0.00153 0.00156 0.03219 0.03373 1.01488 D91 3.12209 0.00131 0.00186 0.02792 0.02979 -3.13131 D92 -1.14086 0.00068 0.00219 0.02208 0.02429 -1.11656 D93 -1.03344 0.00062 0.00100 0.02083 0.02180 -1.01164 D94 1.10749 0.00039 0.00130 0.01656 0.01786 1.12535 D95 3.12773 -0.00024 0.00163 0.01072 0.01237 3.14010 D96 0.12638 0.00100 0.00697 0.00946 0.01641 0.14278 D97 3.04112 0.00135 0.00966 0.00611 0.01575 3.05687 D98 -3.04685 0.00035 0.00570 -0.01162 -0.00590 -3.05275 D99 -0.13211 0.00070 0.00839 -0.01497 -0.00656 -0.13867 D100 1.23857 0.00144 0.00241 0.01547 0.01785 1.25642 D101 -1.83341 0.00016 0.00192 -0.03181 -0.02998 -1.86339 D102 -0.86310 0.00019 0.00170 0.01306 0.01481 -0.84829 D103 2.34810 -0.00109 0.00121 -0.03423 -0.03302 2.31508 D104 -2.90204 0.00095 0.00145 0.01927 0.02077 -2.88127 D105 0.30916 -0.00033 0.00096 -0.02802 -0.02706 0.28210 D106 -3.07658 -0.00232 -0.00026 -0.06662 -0.06673 3.13988 D107 0.06519 -0.00086 -0.00043 -0.02913 -0.02945 0.03574 D108 0.01079 -0.00127 0.00012 -0.02954 -0.02939 -0.01860 D109 -3.13063 0.00020 -0.00005 0.00795 0.00789 -3.12274 D110 3.07904 0.00221 -0.00019 0.06844 0.06831 -3.13583 D111 -0.03075 0.00053 0.00061 0.01632 0.01702 -0.01372 D112 -0.00274 0.00110 -0.00062 0.02781 0.02721 0.02448 D113 -3.11253 -0.00059 0.00018 -0.02432 -0.02408 -3.13660 D114 -0.01546 0.00100 0.00044 0.02106 0.02150 0.00604 D115 3.14134 0.00115 -0.00034 0.02980 0.02943 -3.11242 D116 3.12596 -0.00045 0.00061 -0.01589 -0.01522 3.11074 D117 -0.00042 -0.00029 -0.00017 -0.00716 -0.00730 -0.00772 D118 -0.00639 -0.00051 0.00089 -0.01581 -0.01498 -0.02137 D119 -2.89608 -0.00176 0.00002 -0.05029 -0.05037 -2.94645 D120 3.10650 0.00100 0.00017 0.03113 0.03140 3.13789 D121 0.21680 -0.00024 -0.00070 -0.00335 -0.00399 0.21281 D122 0.01336 -0.00031 -0.00081 -0.00340 -0.00418 0.00919 D123 2.89090 0.00132 -0.00063 0.03481 0.03404 2.92495 D124 3.13930 -0.00047 -0.00001 -0.01237 -0.01230 3.12700 D125 -0.26635 0.00116 0.00017 0.02584 0.02592 -0.24043 D126 -0.13442 0.00032 0.00165 0.01289 0.01463 -0.11979 D127 -2.45498 0.00140 0.00260 0.02676 0.02934 -2.42564 D128 1.67154 0.00256 0.00387 0.02264 0.02665 1.69819 D129 -2.96931 -0.00114 0.00106 -0.02910 -0.02808 -2.99739 D130 0.99332 -0.00006 0.00201 -0.01523 -0.01338 0.97995 D131 -1.16335 0.00111 0.00329 -0.01935 -0.01606 -1.17941 D132 1.88649 0.00005 -0.00662 0.06193 0.05510 1.94159 D133 -0.27739 0.00065 -0.00808 0.08168 0.07340 -0.20399 D134 -2.39795 0.00185 -0.00711 0.09230 0.08506 -2.31290 D135 -1.26624 -0.00140 -0.00609 -0.01158 -0.01753 -1.28377 D136 2.85307 -0.00080 -0.00756 0.00816 0.00077 2.85384 D137 0.73251 0.00040 -0.00659 0.01879 0.01242 0.74493 D138 -0.04170 0.00109 0.00148 0.03138 0.03307 -0.00862 D139 3.04794 0.00186 0.00228 0.06638 0.06891 3.11685 D140 3.08876 -0.00039 0.00200 -0.04230 -0.04056 3.04820 D141 -0.10479 0.00039 0.00280 -0.00731 -0.00472 -0.10951 D142 2.75825 0.00139 -0.00647 0.06246 0.05607 2.81432 D143 -0.42391 0.00121 -0.00542 0.04950 0.04415 -0.37976 D144 -1.34327 -0.00043 -0.00523 0.03548 0.03024 -1.31303 D145 1.75776 -0.00061 -0.00418 0.02252 0.01832 1.77608 D146 0.72033 -0.00039 -0.00554 0.03717 0.03158 0.75191 D147 -2.46183 -0.00057 -0.00449 0.02421 0.01966 -2.44216 D148 -1.38080 0.00192 -0.00513 0.14256 0.13743 -1.24337 D149 0.71824 0.00126 -0.00555 0.12659 0.12110 0.83935 D150 2.73537 0.00182 -0.00543 0.13752 0.13211 2.86748 D151 2.68987 0.00132 -0.00641 0.15432 0.14782 2.83769 D152 -1.49427 0.00066 -0.00683 0.13835 0.13150 -1.36277 D153 0.52286 0.00122 -0.00671 0.14927 0.14251 0.66537 D154 0.70589 0.00099 -0.00635 0.13923 0.13287 0.83877 D155 2.80494 0.00032 -0.00677 0.12326 0.11655 2.92149 D156 -1.46112 0.00088 -0.00665 0.13418 0.12756 -1.33356 D157 0.08384 -0.00079 -0.00763 0.00764 0.00001 0.08385 D158 -3.01370 -0.00148 -0.00644 -0.01961 -0.02605 -3.03975 D159 -3.10009 -0.00097 -0.00653 -0.00583 -0.01236 -3.11245 D160 0.08555 -0.00166 -0.00534 -0.03308 -0.03842 0.04713 D161 -0.89877 -0.00087 -0.00205 -0.05558 -0.05765 -0.95642 D162 2.23731 -0.00068 -0.00258 -0.04509 -0.04764 2.18967 D163 -3.02286 0.00041 -0.00163 -0.03523 -0.03688 -3.05975 D164 0.11322 0.00060 -0.00216 -0.02474 -0.02688 0.08634 D165 1.24623 -0.00093 -0.00145 -0.05228 -0.05377 1.19246 D166 -1.90087 -0.00074 -0.00198 -0.04179 -0.04377 -1.94463 D167 3.13574 0.00014 -0.00103 0.00950 0.00842 -3.13903 D168 -0.01848 -0.00015 -0.00038 -0.00379 -0.00418 -0.02265 D169 -0.00147 -0.00002 -0.00062 0.00114 0.00047 -0.00100 D170 3.12750 -0.00031 0.00003 -0.01215 -0.01212 3.11538 D171 3.12907 0.00054 0.00162 0.01484 0.01641 -3.13771 D172 -0.02590 -0.00018 0.00075 -0.00594 -0.00511 -0.03101 D173 -0.01716 0.00069 0.00117 0.02364 0.02485 0.00769 D174 3.11106 -0.00003 0.00030 0.00287 0.00333 3.11438 D175 0.02040 -0.00066 -0.00017 -0.02655 -0.02673 -0.00633 D176 -3.13072 -0.00036 0.00064 -0.01040 -0.00964 -3.14037 D177 -3.10880 -0.00037 -0.00081 -0.01351 -0.01439 -3.12319 D178 0.02326 -0.00008 -0.00000 0.00264 0.00270 0.02597 D179 0.02957 -0.00113 -0.00129 -0.03987 -0.04113 -0.01156 D180 2.99708 -0.00075 -0.00048 -0.00892 -0.00908 2.98800 D181 -3.09966 -0.00046 -0.00049 -0.02064 -0.02115 -3.12081 D182 -0.13215 -0.00009 0.00032 0.01031 0.01090 -0.12126 D183 -0.03028 0.00106 0.00088 0.04020 0.04113 0.01085 D184 -2.96173 -0.00060 0.00028 -0.00060 -0.00002 -2.96175 D185 3.12123 0.00075 0.00004 0.02336 0.02337 -3.13859 D186 0.18978 -0.00091 -0.00056 -0.01744 -0.01779 0.17199 D187 0.95727 0.00036 -0.00264 0.00155 -0.00109 0.95619 D188 -2.97441 -0.00017 -0.00472 -0.00150 -0.00625 -2.98066 D189 -0.92583 -0.00103 -0.00418 -0.00456 -0.00875 -0.93458 D190 -2.41590 0.00155 -0.00186 0.04471 0.04288 -2.37303 D191 -0.06441 0.00101 -0.00393 0.04165 0.03771 -0.02669 D192 1.98418 0.00016 -0.00340 0.03860 0.03522 2.01939 D193 -1.58525 -0.00017 0.00056 -0.01094 -0.01038 -1.59563 D194 0.51182 -0.00004 0.00049 -0.00870 -0.00821 0.50361 D195 2.64094 -0.00019 0.00048 -0.01168 -0.01120 2.62974 D196 1.53982 -0.00011 0.00038 -0.00764 -0.00727 1.53255 D197 -2.64629 0.00002 0.00031 -0.00541 -0.00510 -2.65139 D198 -0.51718 -0.00013 0.00030 -0.00838 -0.00808 -0.52526 D199 -1.58521 -0.00011 0.00049 -0.00822 -0.00773 -1.59294 D200 0.51106 0.00001 0.00042 -0.00600 -0.00558 0.50548 D201 2.64055 -0.00011 0.00041 -0.00868 -0.00827 2.63228 D202 1.54202 -0.00018 0.00045 -0.01119 -0.01074 1.53128 D203 -2.64490 -0.00006 0.00039 -0.00897 -0.00859 -2.65349 D204 -0.51541 -0.00018 0.00037 -0.01165 -0.01128 -0.52669 D205 -1.57913 0.00004 0.00047 -0.00069 -0.00020 -1.57934 D206 0.51818 0.00018 0.00041 0.00178 0.00220 0.52038 D207 2.64688 0.00002 0.00042 -0.00145 -0.00102 2.64585 D208 1.54188 -0.00026 0.00026 -0.01204 -0.01179 1.53008 D209 -2.64399 -0.00011 0.00020 -0.00958 -0.00939 -2.65339 D210 -0.51530 -0.00027 0.00021 -0.01281 -0.01261 -0.52791 D211 -1.57873 -0.00070 0.00106 -0.03657 -0.03549 -1.61422 D212 0.50113 -0.00027 0.00172 -0.03429 -0.03256 0.46858 D213 2.64988 -0.00091 0.00105 -0.03970 -0.03864 2.61124 D214 1.51037 0.00016 0.00185 -0.00110 0.00074 1.51111 D215 -2.69295 0.00059 0.00250 0.00118 0.00368 -2.68928 D216 -0.54420 -0.00004 0.00183 -0.00422 -0.00241 -0.54661 Item Value Threshold Converged? Maximum Force 0.007339 0.000450 NO RMS Force 0.001052 0.000300 NO Maximum Displacement 1.017421 0.001800 NO RMS Displacement 0.203268 0.001200 NO Predicted change in Energy=-4.016326D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:27:30 2025, MaxMem= 4026531840 cpu: 2.7 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.971864 3.382434 -0.767093 2 6 0 2.723971 3.376253 -1.523746 3 6 0 2.682570 4.599146 -2.464981 4 8 0 2.873264 5.736871 -2.035191 5 6 0 1.545794 3.401258 -0.535815 6 16 0 -0.095982 3.243690 -1.368304 7 1 0 3.987640 3.886168 0.108670 8 1 0 2.707374 2.450668 -2.104802 9 1 0 1.681535 2.575350 0.169554 10 1 0 1.581773 4.339486 0.028376 11 7 0 -2.520251 9.554975 0.767983 12 6 0 -1.948250 8.463018 1.558398 13 6 0 -0.744635 9.019985 2.353599 14 8 0 -0.919389 9.586379 3.431953 15 6 0 -1.687664 7.244560 0.660905 16 16 0 -0.993194 5.812406 1.607678 17 1 0 -1.984898 9.897863 -0.018404 18 1 0 -2.704059 8.212194 2.303399 19 1 0 -2.642765 6.968035 0.209159 20 1 0 -1.017596 7.510854 -0.166034 21 7 0 -3.035924 -3.606348 1.977278 22 6 0 -3.247883 -2.193917 1.709600 23 6 0 -3.550371 -1.903764 0.224230 24 8 0 -4.327846 -0.995328 -0.089756 25 6 0 -2.021036 -1.398787 2.234547 26 6 0 -2.127504 0.088887 2.115465 27 7 0 -2.960694 0.867410 2.901896 28 6 0 -1.512575 0.978316 1.270108 29 6 0 -2.812721 2.160265 2.539121 30 7 0 -1.932795 2.264626 1.552963 31 1 0 -2.109619 -3.927216 2.225228 32 1 0 -4.144610 -1.873102 2.245394 33 1 0 -1.888358 -1.683503 3.285071 34 1 0 -1.120094 -1.719004 1.700614 35 1 0 -3.558087 0.538017 3.649573 36 1 0 -0.788229 0.787773 0.492108 37 1 0 -3.331121 2.978816 3.015304 38 7 0 -7.123158 0.761112 -0.332752 39 6 0 -7.388306 1.529318 -1.537296 40 6 0 -8.379897 0.862623 -2.516557 41 8 0 -8.942182 1.540252 -3.376650 42 6 0 -6.065021 1.815101 -2.282994 43 6 0 -5.172542 2.806734 -1.606837 44 7 0 -5.542887 4.086850 -1.230331 45 6 0 -3.860104 2.695504 -1.227451 46 6 0 -4.478856 4.690123 -0.652784 47 7 0 -3.438876 3.868023 -0.626633 48 1 0 -6.199952 0.351922 -0.203748 49 1 0 -7.874473 2.464450 -1.243480 50 1 0 -5.496303 0.883188 -2.363461 51 1 0 -6.304966 2.136207 -3.303706 52 1 0 -6.445504 4.519665 -1.377143 53 1 0 -3.210157 1.839890 -1.323698 54 1 0 -4.506623 5.698535 -0.269674 55 30 0 -1.548137 3.948643 0.331073 56 6 0 5.134279 2.873069 -1.266121 57 8 0 5.187857 2.324978 -2.369240 58 6 0 6.357099 3.044199 -0.378333 59 1 0 6.865113 3.980376 -0.638826 60 1 0 6.105033 3.077549 0.685084 61 1 0 7.050622 2.220509 -0.562613 62 7 0 2.444675 4.331600 -3.769767 63 1 0 2.258116 3.396741 -4.101335 64 1 0 2.368705 5.096407 -4.427521 65 6 0 -3.710576 10.157276 1.069848 66 8 0 -4.419470 9.794815 2.008937 67 6 0 -4.085365 11.326980 0.172680 68 1 0 -3.703027 12.255806 0.612400 69 1 0 -3.675339 11.234608 -0.836711 70 1 0 -5.173812 11.400790 0.118189 71 7 0 0.466685 8.964065 1.747074 72 1 0 0.642767 8.340697 0.972198 73 1 0 1.272673 9.246416 2.291513 74 6 0 -4.079812 -4.492313 1.968568 75 8 0 -5.220527 -4.128152 1.683916 76 6 0 -3.725238 -5.933960 2.286743 77 1 0 -3.486401 -6.461848 1.355901 78 1 0 -2.865842 -6.018112 2.957289 79 1 0 -4.590899 -6.421577 2.740256 80 7 0 -2.881913 -2.641390 -0.680386 81 1 0 -2.310202 -3.427604 -0.404868 82 1 0 -3.103767 -2.535842 -1.662179 83 6 0 -8.058838 0.667932 0.659518 84 8 0 -9.152106 1.232592 0.580255 85 6 0 -7.664026 -0.192840 1.845922 86 1 0 -8.022313 -1.215651 1.677491 87 1 0 -6.582112 -0.240338 1.989457 88 1 0 -8.145358 0.189946 2.748814 89 7 0 -8.525206 -0.474875 -2.402106 90 1 0 -8.067802 -0.996117 -1.668414 91 1 0 -9.092357 -0.974489 -3.073586 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0486743 0.0301282 0.0225353 Leave Link 202 at Sat Jan 4 23:27:30 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7372.3868881965 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 7057 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.22D-11 GePol: Maximum weight of points = 0.21396 GePol: Number of points with low weight = 470 GePol: Fraction of low-weight points (<1% of avg) = 6.66% GePol: Cavity surface area = 900.117 Ang**2 GePol: Cavity volume = 988.018 Ang**3 Leave Link 301 at Sat Jan 4 23:27:31 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26169 LenP2D= 79499. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.09D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 778 779 779 779 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:27:31 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:27:32 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.032958 -0.021570 -0.030506 Rot= 0.999999 -0.001432 0.000745 -0.000485 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.38440700469 Leave Link 401 at Sat Jan 4 23:27:34 2025, MaxMem= 4026531840 cpu: 64.1 elap: 2.7 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 149403747. Iteration 1 A*A^-1 deviation from unit magnitude is 1.94D-14 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 5.34D-15 for 5889 857. Iteration 1 A^-1*A deviation from unit magnitude is 1.88D-14 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-14 for 7044 6951. E= -3298.58579419952 DIIS: error= 4.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.58579419952 IErMin= 1 ErrMin= 4.63D-03 ErrMax= 4.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-02 BMatP= 4.71D-02 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.760 Goal= None Shift= 0.000 GapD= 0.760 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.59D-04 MaxDP=2.72D-02 OVMax= 3.41D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.59D-04 CP: 9.99D-01 E= -3298.66154742788 Delta-E= -0.075753228370 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.66154742788 IErMin= 2 ErrMin= 1.35D-03 ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 4.71D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.35D-02 Coeff-Com: -0.164D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.162D-01 0.102D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=2.13D-02 DE=-7.58D-02 OVMax= 3.10D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.28D-04 CP: 9.98D-01 1.03D+00 E= -3298.65901992867 Delta-E= 0.002527499217 Rises=F Damp=F DIIS: error= 2.92D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.66154742788 IErMin= 2 ErrMin= 1.35D-03 ErrMax= 2.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-03 BMatP= 1.73D-03 IDIUse=3 WtCom= 1.56D-01 WtEn= 8.44D-01 Coeff-Com: -0.458D-01 0.685D+00 0.361D+00 Coeff-En: 0.000D+00 0.701D+00 0.299D+00 Coeff: -0.714D-02 0.699D+00 0.308D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.58D-05 MaxDP=1.34D-02 DE= 2.53D-03 OVMax= 2.17D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 9.99D-01 1.06D+00 4.43D-01 E= -3298.66330408416 Delta-E= -0.004284155495 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.66330408416 IErMin= 4 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-05 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: -0.150D-01 0.173D+00 0.498D-01 0.792D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.150D-01 0.173D+00 0.497D-01 0.792D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=8.65D-04 DE=-4.28D-03 OVMax= 1.01D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.78D-06 CP: 9.99D-01 1.07D+00 4.10D-01 9.66D-01 E= -3298.66332853407 Delta-E= -0.000024449902 Rises=F Damp=F DIIS: error= 9.32D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.66332853407 IErMin= 5 ErrMin= 9.32D-05 ErrMax= 9.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-06 BMatP= 3.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-02 0.259D-01-0.848D-02 0.427D+00 0.559D+00 Coeff: -0.353D-02 0.259D-01-0.848D-02 0.427D+00 0.559D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=5.28D-04 DE=-2.44D-05 OVMax= 5.80D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.58D-06 CP: 9.99D-01 1.07D+00 4.13D-01 1.04D+00 7.19D-01 E= -3298.66333668060 Delta-E= -0.000008146533 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.66333668060 IErMin= 6 ErrMin= 3.62D-05 ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-07 BMatP= 9.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.993D-04-0.716D-02-0.963D-02 0.121D+00 0.268D+00 0.628D+00 Coeff: -0.993D-04-0.716D-02-0.963D-02 0.121D+00 0.268D+00 0.628D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=1.77D-04 DE=-8.15D-06 OVMax= 2.45D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.19D-07 CP: 9.99D-01 1.07D+00 4.15D-01 1.05D+00 7.60D-01 CP: 7.06D-01 E= -3298.66333722147 Delta-E= -0.000000540873 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.66333722147 IErMin= 7 ErrMin= 1.69D-05 ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 7.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-03-0.773D-02-0.486D-02 0.222D-01 0.958D-01 0.376D+00 Coeff-Com: 0.519D+00 Coeff: 0.360D-03-0.773D-02-0.486D-02 0.222D-01 0.958D-01 0.376D+00 Coeff: 0.519D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=9.14D-05 DE=-5.41D-07 OVMax= 1.05D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.32D-07 CP: 9.99D-01 1.07D+00 4.15D-01 1.06D+00 7.67D-01 CP: 7.79D-01 6.48D-01 E= -3298.66333733933 Delta-E= -0.000000117863 Rises=F Damp=F DIIS: error= 6.23D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.66333733933 IErMin= 8 ErrMin= 6.23D-06 ErrMax= 6.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 1.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-03-0.374D-02-0.185D-02 0.118D-02 0.285D-01 0.154D+00 Coeff-Com: 0.303D+00 0.518D+00 Coeff: 0.214D-03-0.374D-02-0.185D-02 0.118D-02 0.285D-01 0.154D+00 Coeff: 0.303D+00 0.518D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=2.94D-05 DE=-1.18D-07 OVMax= 2.75D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 9.99D-01 1.07D+00 4.15D-01 1.06D+00 7.72D-01 CP: 7.86D-01 6.98D-01 7.17D-01 E= -3298.66333735229 Delta-E= -0.000000012957 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.66333735229 IErMin= 9 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-04-0.332D-03-0.241D-04-0.287D-02-0.338D-02 0.390D-02 Coeff-Com: 0.449D-01 0.229D+00 0.729D+00 Coeff: 0.337D-04-0.332D-03-0.241D-04-0.287D-02-0.338D-02 0.390D-02 Coeff: 0.449D-01 0.229D+00 0.729D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.65D-08 MaxDP=4.91D-06 DE=-1.30D-08 OVMax= 1.24D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.57D-08 CP: 9.99D-01 1.07D+00 4.15D-01 1.06D+00 7.73D-01 CP: 7.93D-01 7.18D-01 8.01D-01 8.52D-01 E= -3298.66333735337 Delta-E= -0.000000001075 Rises=F Damp=F DIIS: error= 2.70D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.66333735337 IErMin=10 ErrMin= 2.70D-07 ErrMax= 2.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-07 0.134D-03 0.132D-03-0.149D-02-0.389D-02-0.103D-01 Coeff-Com: -0.219D-02 0.714D-01 0.354D+00 0.592D+00 Coeff: -0.328D-07 0.134D-03 0.132D-03-0.149D-02-0.389D-02-0.103D-01 Coeff: -0.219D-02 0.714D-01 0.354D+00 0.592D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=2.04D-06 DE=-1.08D-09 OVMax= 2.90D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 9.99D-01 1.07D+00 4.15D-01 1.06D+00 7.73D-01 CP: 7.93D-01 7.22D-01 8.11D-01 9.09D-01 7.55D-01 E= -3298.66333735340 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 9.53D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.66333735340 IErMin=11 ErrMin= 9.53D-08 ErrMax= 9.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-05 0.110D-03 0.747D-04-0.495D-03-0.177D-02-0.621D-02 Coeff-Com: -0.653D-02 0.129D-01 0.112D+00 0.329D+00 0.561D+00 Coeff: -0.362D-05 0.110D-03 0.747D-04-0.495D-03-0.177D-02-0.621D-02 Coeff: -0.653D-02 0.129D-01 0.112D+00 0.329D+00 0.561D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.27D-09 MaxDP=5.91D-07 DE=-3.27D-11 OVMax= 8.98D-07 Error on total polarization charges = 0.01268 SCF Done: E(RB3LYP) = -3298.66333735 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0283 KE= 3.207747534429D+03 PE=-2.251278621391D+04 EE= 8.633988453930D+03 Leave Link 502 at Sat Jan 4 23:28:53 2025, MaxMem= 4026531840 cpu: 1772.7 elap: 78.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:28:53 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= 42778 NPrTT= 267116 LenC2= 26169 LenP2D= 79499. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 311 Leave Link 701 at Sat Jan 4 23:28:56 2025, MaxMem= 4026531840 cpu: 71.4 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:28:56 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:29:08 2025, MaxMem= 4026531840 cpu: 271.3 elap: 11.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.74563153D-01-8.22414492D+00 3.81790483D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000651856 -0.001887073 -0.000676097 2 6 -0.000087632 0.000178972 0.000340652 3 6 0.000040691 0.000660467 0.000286416 4 8 -0.000614056 -0.000132284 0.000294638 5 6 0.000651888 -0.000011108 0.000209120 6 16 0.000001851 -0.000002190 -0.000738572 7 1 0.000453350 0.001014192 0.000097674 8 1 -0.000251565 0.000090377 -0.000171482 9 1 0.000155627 0.000063009 0.000144560 10 1 -0.000202686 0.000063046 -0.000195660 11 7 -0.000489123 -0.000435112 0.001136612 12 6 -0.000746737 0.001076903 -0.001176114 13 6 -0.003047614 0.002215110 0.000883094 14 8 0.000176064 -0.001741291 -0.000395901 15 6 0.000469479 -0.000105549 -0.000931964 16 16 -0.001559723 0.000033099 0.002093547 17 1 0.000280829 0.000790660 -0.000099403 18 1 0.000194090 -0.000042798 0.000461469 19 1 0.000100401 0.000218859 -0.000203791 20 1 0.000081207 -0.000183864 0.000186669 21 7 -0.000197085 -0.001774113 -0.000031137 22 6 -0.000022760 -0.000064952 -0.000455823 23 6 -0.004277907 0.007863895 0.001681956 24 8 -0.000397162 -0.000157750 0.000845225 25 6 -0.000565909 0.000450025 -0.000618408 26 6 -0.002213664 -0.000925003 -0.002958461 27 7 0.001217180 0.000359675 0.001394041 28 6 0.002447412 -0.000221547 0.002592358 29 6 0.000777619 0.000504599 0.001208398 30 7 -0.001111772 -0.001417883 -0.000757382 31 1 0.000171085 -0.000285795 0.001083019 32 1 -0.000521446 0.000161059 -0.000051605 33 1 0.000604319 0.000421949 0.000381391 34 1 -0.000104816 0.000016491 -0.000453546 35 1 -0.000117332 -0.000011833 0.000131095 36 1 -0.000222611 0.000067318 -0.000253014 37 1 -0.000568675 -0.000071990 -0.000374010 38 7 0.000817819 -0.001814883 -0.000847836 39 6 -0.000230504 -0.000210079 0.001776212 40 6 0.000112482 -0.000923497 -0.001543321 41 8 0.001102826 0.000161134 0.000542270 42 6 0.000275355 0.001282459 -0.000662786 43 6 0.000678477 -0.000554593 0.000538394 44 7 0.001019753 0.000086923 -0.001390232 45 6 -0.001892004 -0.000182213 0.001836386 46 6 -0.000194262 -0.000546128 0.000750556 47 7 -0.000079235 0.000362056 -0.000972029 48 1 -0.001764689 -0.001841901 0.000574875 49 1 -0.000241126 0.000620655 -0.001332407 50 1 -0.000529330 -0.001276527 -0.002197519 51 1 -0.000735345 0.000972033 0.000980188 52 1 -0.000075049 0.000467688 -0.000144911 53 1 0.000677645 -0.000257414 0.000143896 54 1 -0.000160010 -0.000187625 0.000398105 55 30 0.000644297 0.000311654 -0.001894022 56 6 -0.001022443 0.000118557 0.000141862 57 8 0.000771566 -0.000018307 0.000139946 58 6 -0.000543235 -0.000131161 -0.000640820 59 1 0.000044065 -0.000029451 -0.000034575 60 1 -0.000084167 0.000221687 0.000400716 61 1 -0.000282019 0.000044237 -0.000052712 62 7 0.000865730 -0.000370916 0.000081367 63 1 -0.000056573 0.000073857 -0.000084773 64 1 -0.000306721 0.000069439 -0.000031658 65 6 0.000826230 -0.000762702 -0.000503582 66 8 -0.000280327 0.000416604 0.000128236 67 6 0.000075021 -0.000678790 0.000593250 68 1 -0.000043160 -0.000023833 0.000060093 69 1 0.000286392 0.000084701 -0.000332098 70 1 0.000164613 -0.000206873 0.000078252 71 7 0.002906013 -0.000470888 -0.000529776 72 1 -0.000076069 -0.000905410 0.000280144 73 1 -0.000071988 0.000661519 -0.000667581 74 6 0.001200834 0.000748977 -0.000718982 75 8 -0.000270466 -0.000495373 0.000312242 76 6 -0.000374436 0.000793034 -0.000164591 77 1 -0.000044724 0.000024504 -0.000003697 78 1 0.000373731 -0.000127605 0.000060567 79 1 0.000022383 0.000207582 -0.000039727 80 7 0.001783792 -0.002994382 -0.002339766 81 1 -0.000946140 -0.000633885 0.000069487 82 1 0.000874483 0.000716499 0.000428751 83 6 0.001200518 0.002934289 0.003679091 84 8 0.001677711 -0.002043257 -0.001503927 85 6 -0.000652249 -0.001055513 -0.000906245 86 1 -0.000358189 -0.000040787 0.000425116 87 1 0.000956185 0.000302095 0.000129982 88 1 0.000311159 0.000257109 -0.000363136 89 7 0.000776552 -0.000355607 0.000043436 90 1 0.000745914 -0.000033650 -0.000363546 91 1 -0.001031756 0.000456391 0.000763263 ------------------------------------------------------------------- Cartesian Forces: Max 0.007863895 RMS 0.001050776 Leave Link 716 at Sat Jan 4 23:29:08 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014510099 RMS 0.002174981 Search for a local minimum. Step number 13 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21750D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.43D-04 DEPred=-4.02D-03 R= 8.54D-02 Trust test= 8.54D-02 RLast= 5.88D-01 DXMaxT set to 1.44D+00 ITU= -1 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00298 0.00318 0.00321 Eigenvalues --- 0.00364 0.00366 0.00382 0.00421 0.00439 Eigenvalues --- 0.00475 0.00487 0.00499 0.00506 0.00569 Eigenvalues --- 0.00657 0.00660 0.00660 0.00661 0.00785 Eigenvalues --- 0.01117 0.01181 0.01207 0.01211 0.01248 Eigenvalues --- 0.01316 0.01335 0.01340 0.01371 0.01384 Eigenvalues --- 0.01400 0.01412 0.01422 0.01456 0.01498 Eigenvalues --- 0.01565 0.01623 0.01994 0.02066 0.02105 Eigenvalues --- 0.02109 0.02133 0.02192 0.02229 0.02296 Eigenvalues --- 0.02351 0.02354 0.02355 0.02378 0.02392 Eigenvalues --- 0.02476 0.02483 0.02515 0.02551 0.02552 Eigenvalues --- 0.02552 0.02612 0.02662 0.02802 0.02907 Eigenvalues --- 0.02974 0.03737 0.03808 0.03967 0.04373 Eigenvalues --- 0.04428 0.04615 0.04647 0.04659 0.04854 Eigenvalues --- 0.05061 0.05146 0.05308 0.05410 0.05550 Eigenvalues --- 0.05860 0.05919 0.06065 0.06223 0.06333 Eigenvalues --- 0.06642 0.06899 0.06976 0.07040 0.07056 Eigenvalues --- 0.07064 0.07072 0.07523 0.07530 0.07533 Eigenvalues --- 0.07551 0.09324 0.09628 0.09744 0.10571 Eigenvalues --- 0.11198 0.11239 0.11835 0.11962 0.12229 Eigenvalues --- 0.12960 0.13091 0.13476 0.13828 0.13854 Eigenvalues --- 0.14879 0.15548 0.15769 0.15915 0.15928 Eigenvalues --- 0.15982 0.15983 0.15990 0.15993 0.15994 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16008 0.16030 0.16059 0.16332 Eigenvalues --- 0.16994 0.17040 0.17309 0.17693 0.18050 Eigenvalues --- 0.18123 0.18778 0.18897 0.19665 0.20401 Eigenvalues --- 0.21015 0.21922 0.21975 0.22014 0.22068 Eigenvalues --- 0.22093 0.22230 0.22451 0.22696 0.22757 Eigenvalues --- 0.23419 0.23539 0.23785 0.24508 0.24729 Eigenvalues --- 0.24893 0.24903 0.24970 0.24978 0.24993 Eigenvalues --- 0.24995 0.24996 0.24998 0.24999 0.24999 Eigenvalues --- 0.25000 0.25002 0.25021 0.25072 0.25184 Eigenvalues --- 0.25277 0.25365 0.25476 0.28952 0.29019 Eigenvalues --- 0.29196 0.29375 0.29415 0.29430 0.29527 Eigenvalues --- 0.29614 0.30844 0.31543 0.31551 0.31552 Eigenvalues --- 0.31704 0.31989 0.33011 0.33301 0.33389 Eigenvalues --- 0.33471 0.34555 0.34713 0.34765 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34824 0.35280 0.35739 Eigenvalues --- 0.35892 0.35936 0.35975 0.36004 0.36023 Eigenvalues --- 0.36030 0.36046 0.36059 0.36095 0.36109 Eigenvalues --- 0.36112 0.36139 0.36190 0.36411 0.36487 Eigenvalues --- 0.37617 0.41396 0.42836 0.44836 0.45410 Eigenvalues --- 0.45963 0.45968 0.45972 0.45973 0.45973 Eigenvalues --- 0.45974 0.45976 0.45979 0.48004 0.48233 Eigenvalues --- 0.50817 0.51245 0.51328 0.51369 0.51469 Eigenvalues --- 0.51579 0.53601 0.54067 0.54144 0.55011 Eigenvalues --- 0.55024 0.55142 0.56008 0.56296 0.56661 Eigenvalues --- 0.58336 0.58368 0.58432 0.91502 0.91506 Eigenvalues --- 0.91558 0.93160 0.97047 0.97493 0.97781 Eigenvalues --- 0.97855 2.89235 RFO step: Lambda=-2.79195064D-03 EMin= 2.30047473D-03 Quartic linear search produced a step of -0.51534. Iteration 1 RMS(Cart)= 0.15860291 RMS(Int)= 0.00294126 Iteration 2 RMS(Cart)= 0.01004112 RMS(Int)= 0.00006979 Iteration 3 RMS(Cart)= 0.00003489 RMS(Int)= 0.00006828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006828 ITry= 1 IFail=0 DXMaxC= 8.91D-01 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75783 -0.00032 -0.00027 -0.00082 -0.00109 2.75674 R2 1.90943 0.00060 0.00034 0.00044 0.00078 1.91020 R3 2.57703 -0.00102 -0.00244 0.00214 -0.00030 2.57673 R4 2.91723 -0.00010 -0.00000 -0.00009 -0.00009 2.91714 R5 2.90596 -0.00040 0.00027 -0.00038 -0.00010 2.90586 R6 2.06543 0.00002 0.00006 0.00013 0.00020 2.06563 R7 2.32636 -0.00011 -0.00024 0.00021 -0.00003 2.32633 R8 2.55682 -0.00002 -0.00014 0.00038 0.00024 2.55706 R9 3.49129 0.00031 -0.00008 0.00118 0.00111 3.49240 R10 2.06845 0.00007 0.00009 -0.00004 0.00005 2.06850 R11 2.06999 -0.00005 0.00016 -0.00030 -0.00014 2.06984 R12 4.42922 0.00043 -0.00013 0.00153 0.00140 4.43062 R13 2.76721 -0.00151 0.00063 -0.00430 -0.00367 2.76354 R14 1.91094 0.00049 0.00039 0.00027 0.00066 1.91161 R15 2.58469 -0.00140 -0.00258 0.00215 -0.00044 2.58425 R16 2.92221 -0.00039 -0.00010 0.00035 0.00025 2.92246 R17 2.90184 -0.00008 -0.00078 0.00215 0.00137 2.90321 R18 2.06074 0.00019 -0.00011 0.00068 0.00057 2.06132 R19 2.32535 -0.00117 0.00011 -0.00158 -0.00147 2.32389 R20 2.56216 0.00290 -0.00373 0.01356 0.00983 2.57199 R21 3.49969 0.00014 0.00030 0.00024 0.00055 3.50023 R22 2.06384 -0.00006 -0.00022 0.00010 -0.00012 2.06371 R23 2.07331 -0.00014 0.00017 -0.00072 -0.00055 2.07275 R24 4.39591 0.00036 0.01009 -0.01312 -0.00304 4.39288 R25 2.74599 0.00110 0.00012 0.00133 0.00144 2.74743 R26 1.91084 0.00051 0.00043 0.00025 0.00068 1.91152 R27 2.58742 -0.00143 -0.00253 0.00226 -0.00027 2.58715 R28 2.91656 0.00083 0.00346 -0.00678 -0.00332 2.91324 R29 2.93544 -0.00018 0.00127 -0.00689 -0.00561 2.92983 R30 2.06501 0.00045 -0.00059 0.00190 0.00131 2.06632 R31 2.33617 -0.00008 -0.00026 -0.00164 -0.00189 2.33428 R32 2.54184 0.00369 -0.00041 0.00681 0.00640 2.54824 R33 2.82746 -0.00503 -0.00238 -0.00138 -0.00377 2.82369 R34 2.07205 0.00033 -0.00015 0.00097 0.00083 2.07287 R35 2.06951 0.00013 0.00023 -0.00035 -0.00012 2.06938 R36 2.61765 -0.00108 -0.00059 0.00157 0.00102 2.61866 R37 2.59371 -0.00028 -0.00062 -0.00153 -0.00220 2.59152 R38 2.55286 -0.00257 -0.00012 -0.00053 -0.00058 2.55228 R39 1.91264 0.00017 -0.00004 0.00032 0.00029 1.91293 R40 2.61246 -0.00199 -0.00143 0.00164 0.00015 2.61261 R41 2.04079 0.00002 -0.00005 0.00016 0.00011 2.04090 R42 2.50534 0.00023 -0.00009 0.00032 0.00024 2.50558 R43 2.04013 0.00005 -0.00005 0.00021 0.00016 2.04029 R44 3.99841 -0.00151 -0.00981 0.01225 0.00243 4.00084 R45 2.74588 0.00311 -0.00011 0.00333 0.00322 2.74909 R46 1.92380 -0.00079 -0.00219 0.00331 0.00112 1.92492 R47 2.58332 -0.00112 -0.00085 0.00015 -0.00070 2.58262 R48 2.91942 -0.00044 -0.00100 0.00258 0.00158 2.92100 R49 2.92072 -0.00177 0.00220 -0.00036 0.00184 2.92257 R50 2.06764 0.00028 -0.00078 0.00174 0.00096 2.06860 R51 2.32606 -0.00079 -0.00015 -0.00042 -0.00057 2.32549 R52 2.55156 -0.00008 -0.00206 0.00572 0.00366 2.55522 R53 2.82642 0.00066 -0.00047 0.00382 0.00335 2.82977 R54 2.06869 0.00097 0.00115 -0.00135 -0.00020 2.06849 R55 2.07228 -0.00047 0.00009 -0.00078 -0.00068 2.07159 R56 2.61685 0.00249 0.00090 -0.00176 -0.00087 2.61598 R57 2.59023 -0.00495 -0.00221 0.00489 0.00267 2.59291 R58 2.55614 0.00284 0.00117 -0.00310 -0.00193 2.55420 R59 1.91189 0.00029 0.00016 0.00012 0.00028 1.91217 R60 2.61385 -0.00169 -0.00095 0.00470 0.00375 2.61760 R61 2.03860 0.00060 0.00030 0.00027 0.00057 2.03917 R62 2.50564 -0.00096 0.00021 -0.00128 -0.00107 2.50458 R63 2.03919 -0.00003 -0.00012 0.00024 0.00012 2.03931 R64 4.00809 -0.00216 -0.00455 0.01894 0.01439 4.02248 R65 2.32992 -0.00009 0.00151 -0.00308 -0.00157 2.32835 R66 2.87384 -0.00087 -0.00090 -0.00103 -0.00194 2.87190 R67 2.07213 0.00000 0.00020 -0.00042 -0.00022 2.07190 R68 2.06621 0.00042 0.00019 0.00074 0.00093 2.06714 R69 2.06439 -0.00020 -0.00004 -0.00046 -0.00049 2.06389 R70 1.90732 -0.00003 0.00003 -0.00011 -0.00008 1.90724 R71 1.91165 0.00010 -0.00002 0.00010 0.00009 1.91174 R72 2.32659 0.00014 0.00143 -0.00285 -0.00143 2.32516 R73 2.87436 -0.00099 -0.00065 -0.00171 -0.00236 2.87200 R74 2.07204 -0.00001 0.00018 -0.00039 -0.00020 2.07183 R75 2.06623 0.00041 0.00029 0.00054 0.00083 2.06705 R76 2.06416 -0.00018 -0.00002 -0.00047 -0.00049 2.06367 R77 1.90855 0.00033 -0.00051 0.00145 0.00094 1.90950 R78 1.91390 -0.00023 -0.00031 -0.00011 -0.00042 1.91349 R79 2.32588 0.00003 0.00149 -0.00313 -0.00163 2.32424 R80 2.86921 -0.00089 -0.00071 -0.00143 -0.00214 2.86707 R81 2.07197 -0.00002 0.00019 -0.00042 -0.00023 2.07174 R82 2.06601 0.00034 0.00031 0.00032 0.00063 2.06664 R83 2.06388 -0.00013 -0.00002 -0.00038 -0.00041 2.06348 R84 1.90937 -0.00002 -0.00008 0.00007 -0.00001 1.90936 R85 1.91253 -0.00053 0.00002 -0.00086 -0.00083 1.91169 R86 2.33009 -0.00233 0.00060 -0.00216 -0.00156 2.32853 R87 2.86863 -0.00020 -0.00136 0.00054 -0.00082 2.86781 R88 2.07257 0.00009 0.00011 0.00002 0.00013 2.07270 R89 2.06439 0.00095 -0.00144 0.00315 0.00171 2.06610 R90 2.06441 -0.00035 0.00007 -0.00083 -0.00076 2.06365 R91 1.90780 0.00009 -0.00008 0.00025 0.00017 1.90796 R92 1.91055 -0.00015 0.00046 -0.00115 -0.00069 1.90986 A1 2.05425 -0.00014 0.00112 -0.00117 -0.00003 2.05421 A2 2.13833 0.00064 -0.00039 0.00186 0.00149 2.13982 A3 2.08297 -0.00052 0.00029 -0.00257 -0.00226 2.08070 A4 1.91314 0.00005 -0.00036 0.00081 0.00045 1.91359 A5 1.89861 0.00040 -0.00009 -0.00037 -0.00046 1.89815 A6 1.86733 -0.00023 -0.00053 0.00012 -0.00041 1.86692 A7 1.93722 -0.00062 0.00209 -0.00439 -0.00230 1.93492 A8 1.92442 0.00035 -0.00090 0.00316 0.00226 1.92668 A9 1.92162 0.00007 -0.00030 0.00081 0.00050 1.92213 A10 2.11191 -0.00027 0.00065 -0.00166 -0.00100 2.11090 A11 2.02200 -0.00002 -0.00087 0.00125 0.00039 2.02239 A12 2.14917 0.00030 0.00027 0.00035 0.00062 2.14980 A13 1.97139 -0.00030 0.00010 0.00168 0.00178 1.97318 A14 1.88254 0.00014 -0.00008 -0.00033 -0.00041 1.88213 A15 1.89617 0.00002 -0.00014 0.00024 0.00010 1.89627 A16 1.91370 0.00013 0.00069 -0.00178 -0.00109 1.91261 A17 1.91168 0.00002 0.00046 -0.00203 -0.00157 1.91011 A18 1.88630 -0.00001 -0.00110 0.00232 0.00122 1.88753 A19 1.77033 -0.00019 -0.00006 -0.00228 -0.00234 1.76799 A20 2.05535 0.00045 -0.00064 0.00276 0.00212 2.05747 A21 2.15219 -0.00024 0.00113 -0.00208 -0.00095 2.15124 A22 2.07492 -0.00021 -0.00047 -0.00069 -0.00115 2.07377 A23 1.88918 -0.00022 -0.00453 0.00578 0.00125 1.89043 A24 1.92038 0.00071 -0.00050 0.00210 0.00160 1.92198 A25 1.84371 -0.00010 -0.00006 0.00101 0.00095 1.84466 A26 2.04234 -0.00048 0.00114 -0.00277 -0.00162 2.04072 A27 1.84522 0.00016 0.00119 0.00001 0.00120 1.84642 A28 1.91176 -0.00008 0.00266 -0.00583 -0.00316 1.90860 A29 2.10121 -0.00006 0.00149 -0.00340 -0.00184 2.09938 A30 2.03811 -0.00036 -0.00335 0.00627 0.00299 2.04110 A31 2.13872 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-3.11704 D110 -3.13583 -0.00722 -0.03521 -0.03916 -0.07436 3.07300 D111 -0.01372 -0.00100 -0.00877 -0.00096 -0.00980 -0.02352 D112 0.02448 -0.00506 -0.01402 -0.04000 -0.05403 -0.02955 D113 -3.13660 0.00116 0.01241 -0.00179 0.01053 -3.12607 D114 0.00604 -0.00219 -0.01108 0.01245 0.00139 0.00743 D115 -3.11242 -0.00343 -0.01517 -0.01443 -0.02958 3.14119 D116 3.11074 0.00186 0.00784 0.01988 0.02770 3.13844 D117 -0.00772 0.00062 0.00376 -0.00701 -0.00327 -0.01098 D118 -0.02137 0.00387 0.00772 0.04812 0.05587 0.03451 D119 -2.94645 0.00705 0.02596 0.03502 0.06098 -2.88546 D120 3.13789 -0.00177 -0.01618 0.01355 -0.00270 3.13520 D121 0.21281 0.00141 0.00206 0.00045 0.00241 0.21523 D122 0.00919 -0.00097 0.00215 -0.03670 -0.03457 -0.02538 D123 2.92495 -0.00320 -0.01754 -0.02517 -0.04270 2.88225 D124 3.12700 0.00031 0.00634 -0.00905 -0.00273 3.12426 D125 -0.24043 -0.00193 -0.01336 0.00248 -0.01086 -0.25129 D126 -0.11979 -0.00349 -0.00754 -0.02122 -0.02884 -0.14864 D127 -2.42564 -0.00612 -0.01512 -0.01048 -0.02562 -2.45125 D128 1.69819 -0.00950 -0.01374 -0.00443 -0.01822 1.67997 D129 -2.99739 -0.00058 0.01447 -0.03551 -0.02102 -3.01841 D130 0.97995 -0.00322 0.00689 -0.02478 -0.01779 0.96215 D131 -1.17941 -0.00659 0.00828 -0.01872 -0.01040 -1.18980 D132 1.94159 -0.00103 -0.02840 -0.02042 -0.04871 1.89288 D133 -0.20399 -0.00103 -0.03783 -0.00593 -0.04364 -0.24763 D134 -2.31290 -0.00016 -0.04383 0.00350 -0.04029 -2.35318 D135 -1.28377 -0.00134 0.00904 -0.05150 -0.04253 -1.32630 D136 2.85384 -0.00134 -0.00039 -0.03700 -0.03746 2.81637 D137 0.74493 -0.00047 -0.00640 -0.02758 -0.03411 0.71082 D138 -0.00862 0.00098 -0.01704 0.03281 0.01563 0.00701 D139 3.11685 0.00036 -0.03551 0.02840 -0.00723 3.10962 D140 3.04820 0.00082 0.02090 0.00097 0.02198 3.07018 D141 -0.10951 0.00020 0.00243 -0.00344 -0.00088 -0.11039 D142 2.81432 0.00141 -0.02889 0.01042 -0.01851 2.79580 D143 -0.37976 0.00168 -0.02275 0.01159 -0.01120 -0.39096 D144 -1.31303 -0.00122 -0.01558 0.00024 -0.01531 -1.32835 D145 1.77608 -0.00095 -0.00944 0.00141 -0.00800 1.76807 D146 0.75191 -0.00082 -0.01628 -0.01089 -0.02716 0.72475 D147 -2.44216 -0.00054 -0.01013 -0.00973 -0.01985 -2.46201 D148 -1.24337 -0.00003 -0.07082 0.02787 -0.04293 -1.28631 D149 0.83935 -0.00035 -0.06241 0.03422 -0.02821 0.81113 D150 2.86748 -0.00068 -0.06808 0.04261 -0.02549 2.84199 D151 2.83769 0.00040 -0.07618 0.03520 -0.04090 2.79679 D152 -1.36277 0.00008 -0.06777 0.04155 -0.02618 -1.38895 D153 0.66537 -0.00025 -0.07344 0.04994 -0.02346 0.64191 D154 0.83877 0.00019 -0.06848 0.03115 -0.03733 0.80143 D155 2.92149 -0.00013 -0.06006 0.03751 -0.02261 2.89888 D156 -1.33356 -0.00046 -0.06573 0.04590 -0.01989 -1.35345 D157 0.08385 -0.00078 -0.00000 -0.04540 -0.04540 0.03845 D158 -3.03975 -0.00122 0.01342 -0.07283 -0.05941 -3.09916 D159 -3.11245 -0.00055 0.00637 -0.04421 -0.03784 3.13289 D160 0.04713 -0.00099 0.01980 -0.07165 -0.05185 -0.00472 D161 -0.95642 -0.00579 0.02971 -0.04412 -0.01443 -0.97085 D162 2.18967 -0.00595 0.02455 -0.02751 -0.00299 2.18668 D163 -3.05975 -0.00245 0.01901 -0.04106 -0.02205 -3.08179 D164 0.08634 -0.00261 0.01385 -0.02445 -0.01061 0.07573 D165 1.19246 -0.00313 0.02771 -0.05921 -0.03147 1.16100 D166 -1.94463 -0.00329 0.02255 -0.04260 -0.02003 -1.96466 D167 -3.13903 0.00028 -0.00434 0.00519 0.00079 -3.13824 D168 -0.02265 -0.00008 0.00215 0.00329 0.00539 -0.01726 D169 -0.00100 0.00039 -0.00024 -0.00793 -0.00814 -0.00914 D170 3.11538 0.00003 0.00625 -0.00982 -0.00354 3.11184 D171 -3.13771 0.00060 -0.00846 0.00373 -0.00477 3.14070 D172 -0.03101 -0.00014 0.00263 -0.00625 -0.00370 -0.03471 D173 0.00769 0.00045 -0.01280 0.01781 0.00499 0.01267 D174 3.11438 -0.00029 -0.00171 0.00783 0.00606 3.12044 D175 -0.00633 -0.00112 0.01378 -0.00514 0.00865 0.00232 D176 -3.14037 0.00080 0.00497 0.00252 0.00745 -3.13292 D177 -3.12319 -0.00078 0.00741 -0.00333 0.00410 -3.11908 D178 0.02597 0.00114 -0.00139 0.00433 0.00290 0.02887 D179 -0.01156 -0.00114 0.02120 -0.02112 0.00004 -0.01152 D180 2.98800 -0.00067 0.00468 -0.00929 -0.00474 2.98325 D181 -3.12081 -0.00048 0.01090 -0.01187 -0.00099 -3.12180 D182 -0.12126 -0.00000 -0.00562 -0.00003 -0.00578 -0.12703 D183 0.01085 0.00136 -0.02120 0.01587 -0.00534 0.00551 D184 -2.96175 0.00373 0.00001 0.00163 0.00151 -2.96024 D185 -3.13859 -0.00064 -0.01204 0.00794 -0.00408 3.14051 D186 0.17199 0.00173 0.00917 -0.00630 0.00276 0.17476 D187 0.95619 -0.00233 0.00056 -0.00098 -0.00042 0.95577 D188 -2.98066 0.00039 0.00322 -0.00433 -0.00110 -2.98176 D189 -0.93458 -0.00446 0.00451 -0.01607 -0.01156 -0.94614 D190 -2.37303 -0.00356 -0.02210 0.01426 -0.00785 -2.38087 D191 -0.02669 -0.00084 -0.01944 0.01091 -0.00852 -0.03522 D192 2.01939 -0.00569 -0.01815 -0.00083 -0.01899 2.00040 D193 -1.59563 -0.00014 0.00535 -0.01112 -0.00577 -1.60140 D194 0.50361 -0.00013 0.00423 -0.00920 -0.00497 0.49864 D195 2.62974 -0.00010 0.00577 -0.01209 -0.00632 2.62342 D196 1.53255 -0.00010 0.00374 -0.00841 -0.00467 1.52788 D197 -2.65139 -0.00010 0.00263 -0.00650 -0.00387 -2.65526 D198 -0.52526 -0.00006 0.00417 -0.00939 -0.00522 -0.53048 D199 -1.59294 -0.00013 0.00398 -0.00840 -0.00442 -1.59736 D200 0.50548 -0.00012 0.00288 -0.00647 -0.00359 0.50189 D201 2.63228 -0.00007 0.00426 -0.00901 -0.00475 2.62753 D202 1.53128 -0.00012 0.00553 -0.01116 -0.00563 1.52565 D203 -2.65349 -0.00011 0.00443 -0.00922 -0.00480 -2.65829 D204 -0.52669 -0.00006 0.00581 -0.01177 -0.00595 -0.53264 D205 -1.57934 -0.00018 0.00011 -0.00356 -0.00346 -1.58280 D206 0.52038 -0.00019 -0.00113 -0.00142 -0.00256 0.51782 D207 2.64585 -0.00010 0.00053 -0.00422 -0.00369 2.64216 D208 1.53008 -0.00003 0.00608 -0.01027 -0.00419 1.52590 D209 -2.65339 -0.00003 0.00484 -0.00813 -0.00328 -2.65667 D210 -0.52791 0.00005 0.00650 -0.01092 -0.00442 -0.53233 D211 -1.61422 -0.00004 0.01829 -0.01698 0.00131 -1.61291 D212 0.46858 0.00050 0.01678 -0.00739 0.00939 0.47797 D213 2.61124 -0.00004 0.01991 -0.01910 0.00083 2.61207 D214 1.51111 -0.00069 -0.00038 -0.02146 -0.02185 1.48926 D215 -2.68928 -0.00015 -0.00189 -0.01187 -0.01377 -2.70305 D216 -0.54661 -0.00068 0.00124 -0.02358 -0.02234 -0.56895 Item Value Threshold Converged? Maximum Force 0.014510 0.000450 NO RMS Force 0.002175 0.000300 NO Maximum Displacement 0.891226 0.001800 NO RMS Displacement 0.164865 0.001200 NO Predicted change in Energy=-2.747344D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:29:08 2025, MaxMem= 4026531840 cpu: 2.7 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 4.005223 3.429090 -0.721077 2 6 0 2.757965 3.395735 -1.476955 3 6 0 2.691504 4.614183 -2.422430 4 8 0 2.839512 5.758078 -1.992244 5 6 0 1.580255 3.404883 -0.488277 6 16 0 -0.060425 3.205150 -1.315158 7 1 0 4.017452 3.954603 0.142333 8 1 0 2.758628 2.466541 -2.052656 9 1 0 1.734028 2.588053 0.223968 10 1 0 1.596241 4.349021 0.066756 11 7 0 -2.505812 9.532534 0.647402 12 6 0 -1.945870 8.463579 1.473489 13 6 0 -0.753182 9.040177 2.271414 14 8 0 -0.945135 9.635041 3.330455 15 6 0 -1.671749 7.219988 0.614073 16 16 0 -0.987383 5.817711 1.612106 17 1 0 -1.955271 9.864623 -0.133568 18 1 0 -2.712729 8.229941 2.213210 19 1 0 -2.620690 6.927180 0.159768 20 1 0 -0.991603 7.463434 -0.211291 21 7 0 -3.171618 -3.523208 1.815028 22 6 0 -3.314092 -2.081973 1.687343 23 6 0 -3.568793 -1.626945 0.236597 24 8 0 -4.223857 -0.605285 0.006522 25 6 0 -2.055307 -1.395610 2.277345 26 6 0 -2.088641 0.096819 2.211964 27 7 0 -2.885469 0.888160 3.023821 28 6 0 -1.445394 0.980465 1.383674 29 6 0 -2.720164 2.179242 2.663363 30 7 0 -1.865110 2.269702 1.654054 31 1 0 -2.266652 -3.910456 2.047999 32 1 0 -4.200232 -1.764326 2.243656 33 1 0 -1.946648 -1.731861 3.315784 34 1 0 -1.171424 -1.738862 1.729523 35 1 0 -3.486883 0.565438 3.771389 36 1 0 -0.741283 0.778353 0.590089 37 1 0 -3.229052 3.004088 3.139137 38 7 0 -7.079796 0.603236 -0.215304 39 6 0 -7.355437 1.409906 -1.394127 40 6 0 -8.376843 0.784226 -2.371122 41 8 0 -8.958509 1.498103 -3.187460 42 6 0 -6.048328 1.695953 -2.169676 43 6 0 -5.151343 2.699829 -1.513925 44 7 0 -5.533606 3.982146 -1.159139 45 6 0 -3.831978 2.615603 -1.146693 46 6 0 -4.475650 4.608291 -0.597388 47 7 0 -3.421510 3.805458 -0.568360 48 1 0 -6.176457 0.139665 -0.133619 49 1 0 -7.813339 2.349816 -1.069828 50 1 0 -5.483032 0.763730 -2.267382 51 1 0 -6.317209 2.023526 -3.180687 52 1 0 -6.442519 4.401798 -1.306328 53 1 0 -3.168518 1.769370 -1.236864 54 1 0 -4.516522 5.621065 -0.226993 55 30 0 -1.517500 3.921564 0.376218 56 6 0 5.173730 2.923313 -1.208968 57 8 0 5.237257 2.350160 -2.297801 58 6 0 6.388513 3.133769 -0.320352 59 1 0 6.887187 4.068054 -0.604145 60 1 0 6.128411 3.193095 0.740500 61 1 0 7.092060 2.313275 -0.477312 62 7 0 2.480994 4.336291 -3.729889 63 1 0 2.332951 3.394856 -4.062162 64 1 0 2.379540 5.097477 -4.388475 65 6 0 -3.707977 10.130092 0.907886 66 8 0 -4.436029 9.783578 1.837298 67 6 0 -4.064431 11.274827 -0.026091 68 1 0 -3.703210 12.216617 0.403524 69 1 0 -3.623047 11.161509 -1.020486 70 1 0 -5.151062 11.337127 -0.115048 71 7 0 0.473560 8.966262 1.686553 72 1 0 0.665560 8.298169 0.953190 73 1 0 1.270240 9.302156 2.213602 74 6 0 -4.253436 -4.354311 1.699888 75 8 0 -5.370708 -3.913329 1.435350 76 6 0 -3.962818 -5.832902 1.876444 77 1 0 -3.730536 -6.275251 0.900595 78 1 0 -3.118651 -6.018239 2.546546 79 1 0 -4.854760 -6.325820 2.268639 80 7 0 -2.963026 -2.344181 -0.731389 81 1 0 -2.517980 -3.228898 -0.531131 82 1 0 -3.111627 -2.094919 -1.700497 83 6 0 -7.978907 0.538783 0.811932 84 8 0 -9.049253 1.148295 0.777567 85 6 0 -7.586935 -0.372228 1.960610 86 1 0 -8.007811 -1.369826 1.785415 87 1 0 -6.503122 -0.475080 2.061311 88 1 0 -8.009894 0.014854 2.890029 89 7 0 -8.532945 -0.557036 -2.300442 90 1 0 -8.032125 -1.110707 -1.620720 91 1 0 -9.160949 -1.021287 -2.941924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0504136 0.0303335 0.0227216 Leave Link 202 at Sat Jan 4 23:29:08 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7416.7089164112 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6970 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.22D-10 GePol: Maximum weight of points = 0.21396 GePol: Number of points with low weight = 446 GePol: Fraction of low-weight points (<1% of avg) = 6.40% GePol: Cavity surface area = 889.335 Ang**2 GePol: Cavity volume = 985.182 Ang**3 Leave Link 301 at Sat Jan 4 23:29:08 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26363 LenP2D= 80217. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.10D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 791 791 791 791 791 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:29:09 2025, MaxMem= 4026531840 cpu: 21.8 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:29:09 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.013908 0.010735 0.038226 Rot= 0.999999 0.001351 -0.000269 -0.000165 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.38387517882 Leave Link 401 at Sat Jan 4 23:29:12 2025, MaxMem= 4026531840 cpu: 64.9 elap: 2.7 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 145742700. Iteration 1 A*A^-1 deviation from unit magnitude is 1.84D-14 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 5.76D-15 for 5490 851. Iteration 1 A^-1*A deviation from unit magnitude is 1.80D-14 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 8.07D-14 for 4855 4822. E= -3298.60561567811 DIIS: error= 3.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.60561567811 IErMin= 1 ErrMin= 3.79D-03 ErrMax= 3.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-02 BMatP= 3.50D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.759 Goal= None Shift= 0.000 GapD= 0.759 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.81D-04 MaxDP=4.22D-02 OVMax= 3.73D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.81D-04 CP: 9.99D-01 E= -3298.66512707814 Delta-E= -0.059511400023 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.66512707814 IErMin= 2 ErrMin= 1.08D-03 ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-04 BMatP= 3.50D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: -0.601D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.594D-01 0.106D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.65D-05 MaxDP=7.95D-03 DE=-5.95D-02 OVMax= 1.11D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.96D-05 CP: 9.99D-01 1.08D+00 E= -3298.66520858166 Delta-E= -0.000081503520 Rises=F Damp=F DIIS: error= 1.70D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.66520858166 IErMin= 2 ErrMin= 1.08D-03 ErrMax= 1.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-04 BMatP= 5.58D-04 IDIUse=3 WtCom= 1.95D-01 WtEn= 8.05D-01 Coeff-Com: -0.462D-01 0.647D+00 0.399D+00 Coeff-En: 0.000D+00 0.462D+00 0.538D+00 Coeff: -0.901D-02 0.498D+00 0.511D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.13D-05 MaxDP=7.97D-03 DE=-8.15D-05 OVMax= 1.32D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.00D-05 CP: 9.99D-01 1.09D+00 3.06D-01 E= -3298.66574443826 Delta-E= -0.000535856605 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.66574443826 IErMin= 4 ErrMin= 1.01D-03 ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 5.58D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: -0.136D-01 0.157D+00 0.362D+00 0.494D+00 Coeff-En: 0.000D+00 0.000D+00 0.289D+00 0.711D+00 Coeff: -0.135D-01 0.155D+00 0.361D+00 0.497D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=3.72D-03 DE=-5.36D-04 OVMax= 5.14D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.36D-06 CP: 9.99D-01 1.09D+00 5.55D-01 5.97D-01 E= -3298.66599704927 Delta-E= -0.000252611009 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.66599704927 IErMin= 5 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-06 BMatP= 3.21D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.285D-02 0.208D-01 0.166D+00 0.286D+00 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.285D-02 0.208D-01 0.166D+00 0.286D+00 0.530D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=4.18D-04 DE=-2.53D-04 OVMax= 4.28D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 9.99D-01 1.09D+00 5.64D-01 6.50D-01 6.79D-01 E= -3298.66600360580 Delta-E= -0.000006556527 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.66600360580 IErMin= 6 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-07 BMatP= 7.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D-03-0.136D-01 0.240D-01 0.601D-01 0.234D+00 0.695D+00 Coeff: 0.547D-03-0.136D-01 0.240D-01 0.601D-01 0.234D+00 0.695D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=9.91D-07 MaxDP=8.83D-05 DE=-6.56D-06 OVMax= 1.71D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.79D-07 CP: 9.99D-01 1.09D+00 5.68D-01 6.58D-01 7.27D-01 CP: 7.44D-01 E= -3298.66600398071 Delta-E= -0.000000374912 Rises=F Damp=F DIIS: error= 7.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.66600398071 IErMin= 7 ErrMin= 7.94D-06 ErrMax= 7.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-08 BMatP= 4.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-03-0.881D-02 0.239D-02 0.146D-01 0.933D-01 0.373D+00 Coeff-Com: 0.526D+00 Coeff: 0.472D-03-0.881D-02 0.239D-02 0.146D-01 0.933D-01 0.373D+00 Coeff: 0.526D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=4.59D-05 DE=-3.75D-07 OVMax= 5.84D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 9.99D-01 1.09D+00 5.68D-01 6.60D-01 7.34D-01 CP: 7.98D-01 6.84D-01 E= -3298.66600403084 Delta-E= -0.000000050133 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.66600403084 IErMin= 8 ErrMin= 3.07D-06 ErrMax= 3.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-09 BMatP= 5.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03-0.327D-02-0.126D-02 0.146D-02 0.251D-01 0.125D+00 Coeff-Com: 0.290D+00 0.563D+00 Coeff: 0.196D-03-0.327D-02-0.126D-02 0.146D-02 0.251D-01 0.125D+00 Coeff: 0.290D+00 0.563D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.95D-05 DE=-5.01D-08 OVMax= 2.35D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.48D-08 CP: 9.99D-01 1.09D+00 5.68D-01 6.60D-01 7.38D-01 CP: 8.04D-01 7.49D-01 7.84D-01 E= -3298.66600403500 Delta-E= -0.000000004160 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.66600403500 IErMin= 9 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 6.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-04-0.963D-04-0.125D-02-0.217D-02-0.466D-02-0.356D-02 Coeff-Com: 0.631D-01 0.342D+00 0.606D+00 Coeff: 0.196D-04-0.963D-04-0.125D-02-0.217D-02-0.466D-02-0.356D-02 Coeff: 0.631D-01 0.342D+00 0.606D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.98D-08 MaxDP=5.62D-06 DE=-4.16D-09 OVMax= 9.72D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.82D-08 CP: 9.99D-01 1.09D+00 5.68D-01 6.60D-01 7.39D-01 CP: 8.09D-01 7.70D-01 8.67D-01 6.85D-01 E= -3298.66600403636 Delta-E= -0.000000001355 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.66600403636 IErMin=10 ErrMin= 2.54D-07 ErrMax= 2.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-11 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-05 0.204D-03-0.502D-03-0.115D-02-0.412D-02-0.111D-01 Coeff-Com: 0.891D-02 0.122D+00 0.292D+00 0.594D+00 Coeff: -0.527D-05 0.204D-03-0.502D-03-0.115D-02-0.412D-02-0.111D-01 Coeff: 0.891D-02 0.122D+00 0.292D+00 0.594D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=1.46D-06 DE=-1.36D-09 OVMax= 2.55D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.45D-09 CP: 9.99D-01 1.09D+00 5.68D-01 6.60D-01 7.38D-01 CP: 8.09D-01 7.75D-01 8.80D-01 7.35D-01 7.71D-01 E= -3298.66600403643 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 7.57D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.66600403643 IErMin=11 ErrMin= 7.57D-08 ErrMax= 7.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 7.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-05 0.119D-03-0.128D-03-0.372D-03-0.168D-02-0.563D-02 Coeff-Com: -0.247D-02 0.264D-01 0.891D-01 0.333D+00 0.562D+00 Coeff: -0.482D-05 0.119D-03-0.128D-03-0.372D-03-0.168D-02-0.563D-02 Coeff: -0.247D-02 0.264D-01 0.891D-01 0.333D+00 0.562D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.77D-09 MaxDP=5.16D-07 DE=-7.46D-11 OVMax= 8.31D-07 Error on total polarization charges = 0.01258 SCF Done: E(RB3LYP) = -3298.66600404 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0283 KE= 3.207760270839D+03 PE=-2.260180850624D+04 EE= 8.678673314953D+03 Leave Link 502 at Sat Jan 4 23:30:31 2025, MaxMem= 4026531840 cpu: 1770.1 elap: 78.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:30:31 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 26363 LenP2D= 80217. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 309 Leave Link 701 at Sat Jan 4 23:30:34 2025, MaxMem= 4026531840 cpu: 70.7 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:30:34 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:30:45 2025, MaxMem= 4026531840 cpu: 277.9 elap: 11.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.39944811D-01-8.74947352D+00 2.24473991D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000407216 -0.001566229 -0.000630439 2 6 -0.000575372 0.000201533 0.000258824 3 6 -0.000077414 0.000417582 0.000330466 4 8 -0.000664830 -0.000060382 0.000194193 5 6 0.000372248 -0.000218358 0.000348469 6 16 -0.000096986 0.000066930 -0.000727562 7 1 0.000253601 0.000905385 -0.000263667 8 1 -0.000189356 0.000223437 -0.000160459 9 1 0.000162931 0.000157930 0.000174228 10 1 -0.000102481 -0.000033570 -0.000165409 11 7 -0.000242562 -0.000286333 0.000976094 12 6 0.000295495 -0.000706676 -0.001118753 13 6 0.001096522 0.001791279 0.000297041 14 8 -0.000016888 -0.000507076 -0.000256234 15 6 0.000418601 -0.000028034 -0.000633799 16 16 -0.001503135 0.000197630 0.001991977 17 1 0.000250641 0.000468849 0.000239190 18 1 0.000400203 0.000236992 0.000421989 19 1 0.000043966 0.000241083 -0.000368313 20 1 0.000179799 -0.000086757 0.000101555 21 7 -0.000229355 0.000134347 -0.000178324 22 6 -0.001484197 -0.001613371 -0.001188134 23 6 0.001557131 0.001609472 -0.001983850 24 8 -0.003735717 0.000131788 0.000233030 25 6 0.001047465 0.001420821 0.000062243 26 6 0.001161001 0.001004875 0.001379141 27 7 0.000300458 -0.000291546 0.000260473 28 6 -0.002622840 -0.000333046 -0.001954927 29 6 -0.001583153 0.000368882 -0.001253914 30 7 0.003780197 -0.000572641 0.002221917 31 1 -0.000092055 0.000014700 0.001000661 32 1 -0.000054180 -0.000694512 0.000367708 33 1 -0.000116406 -0.000350768 -0.000279038 34 1 0.000393856 -0.000095621 0.000202089 35 1 0.000169025 0.000021014 0.000041869 36 1 -0.000240458 0.000176285 -0.000234210 37 1 -0.000165205 -0.000071086 -0.000091947 38 7 0.000024094 -0.000037422 -0.001239000 39 6 0.000788998 -0.001909641 0.000770324 40 6 -0.000871078 -0.001180592 -0.000125152 41 8 0.000153826 0.000029718 0.000147746 42 6 0.000893728 0.001751770 0.000531431 43 6 0.002500648 -0.001368260 -0.000345587 44 7 0.000029253 0.000447390 -0.000481517 45 6 -0.001644773 -0.000344230 0.001189519 46 6 0.000298333 0.001540826 0.001049862 47 7 -0.000182798 -0.001885282 -0.001204915 48 1 0.000488859 0.000390333 0.000969332 49 1 -0.001022098 -0.000721545 -0.000890440 50 1 0.000190885 -0.000204458 -0.001587239 51 1 -0.000404641 0.000727983 0.000493782 52 1 -0.000014359 0.000158579 -0.000010991 53 1 -0.000236712 -0.000092725 0.000520918 54 1 -0.000170099 -0.000039658 0.000283988 55 30 0.000130522 0.000301027 -0.001404500 56 6 -0.001186832 0.000684044 0.001266832 57 8 0.000763837 -0.000380338 -0.000701236 58 6 -0.000026708 -0.000409910 -0.000336455 59 1 0.000105065 0.000004386 0.000005182 60 1 0.000161028 0.000229125 0.000059248 61 1 0.000000960 -0.000059824 -0.000023440 62 7 0.000719297 -0.000169857 0.000289156 63 1 -0.000190591 0.000036449 -0.000058407 64 1 -0.000047333 0.000004355 -0.000128910 65 6 0.001928706 -0.000440044 -0.001208695 66 8 -0.000935227 0.000230716 0.000754501 67 6 -0.000454731 -0.000395936 0.000248164 68 1 -0.000054622 0.000061086 0.000000191 69 1 0.000096129 0.000238606 -0.000069015 70 1 -0.000053144 -0.000007368 -0.000013432 71 7 -0.001775592 -0.000538366 -0.000915290 72 1 0.000079185 -0.000118206 0.000184281 73 1 -0.000514501 -0.000240392 0.000385461 74 6 0.001999424 0.000280181 -0.000035236 75 8 -0.001099942 0.000044413 -0.000015759 76 6 -0.000651359 0.000266230 0.000153776 77 1 -0.000011071 -0.000068339 -0.000014705 78 1 0.000178963 -0.000155388 -0.000108746 79 1 -0.000044873 -0.000029148 0.000011533 80 7 -0.000481007 -0.000878360 0.000721756 81 1 0.000045113 -0.000009330 0.000290484 82 1 -0.000335476 0.000373189 0.000243760 83 6 0.001371567 -0.000356445 -0.000477034 84 8 -0.000143422 -0.000296071 0.000160320 85 6 0.000183848 0.000080224 0.000013650 86 1 0.000067954 0.000107833 0.000235027 87 1 0.000207342 0.000061570 -0.000146027 88 1 -0.000006809 0.000192449 0.000077385 89 7 0.001242614 0.001783932 0.000621056 90 1 -0.000434648 -0.000079344 0.000371556 91 1 -0.000153491 0.000115256 -0.000122670 ------------------------------------------------------------------- Cartesian Forces: Max 0.003780197 RMS 0.000797254 Leave Link 716 at Sat Jan 4 23:30:45 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 0.008932620 RMS 0.001442991 Search for a local minimum. Step number 14 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14430D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.67D-03 DEPred=-2.75D-03 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 2.4236D+00 1.1290D+00 Trust test= 9.71D-01 RLast= 3.76D-01 DXMaxT set to 1.44D+00 ITU= 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00300 0.00318 0.00324 Eigenvalues --- 0.00364 0.00366 0.00383 0.00420 0.00455 Eigenvalues --- 0.00475 0.00486 0.00499 0.00507 0.00580 Eigenvalues --- 0.00657 0.00660 0.00660 0.00662 0.00803 Eigenvalues --- 0.01120 0.01182 0.01203 0.01210 0.01271 Eigenvalues --- 0.01322 0.01334 0.01341 0.01367 0.01374 Eigenvalues --- 0.01400 0.01412 0.01421 0.01456 0.01500 Eigenvalues --- 0.01558 0.01798 0.02005 0.02069 0.02107 Eigenvalues --- 0.02130 0.02138 0.02220 0.02251 0.02328 Eigenvalues --- 0.02346 0.02354 0.02357 0.02382 0.02387 Eigenvalues --- 0.02478 0.02482 0.02502 0.02546 0.02552 Eigenvalues --- 0.02552 0.02573 0.02651 0.02802 0.02882 Eigenvalues --- 0.02968 0.03810 0.03823 0.04189 0.04322 Eigenvalues --- 0.04460 0.04621 0.04638 0.04676 0.04866 Eigenvalues --- 0.05064 0.05124 0.05366 0.05429 0.05732 Eigenvalues --- 0.05860 0.05921 0.06046 0.06262 0.06322 Eigenvalues --- 0.06578 0.06917 0.06985 0.07062 0.07069 Eigenvalues --- 0.07075 0.07086 0.07524 0.07532 0.07536 Eigenvalues --- 0.07540 0.09228 0.09563 0.09578 0.10579 Eigenvalues --- 0.11192 0.11253 0.11748 0.11833 0.12214 Eigenvalues --- 0.12955 0.13058 0.13395 0.13822 0.13862 Eigenvalues --- 0.14850 0.15542 0.15816 0.15913 0.15921 Eigenvalues --- 0.15978 0.15986 0.15990 0.15995 0.15997 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16011 0.16022 0.16054 0.16334 Eigenvalues --- 0.16918 0.17005 0.17259 0.17561 0.18049 Eigenvalues --- 0.18140 0.18789 0.18974 0.19651 0.20293 Eigenvalues --- 0.20975 0.21923 0.21970 0.22015 0.22065 Eigenvalues --- 0.22092 0.22252 0.22621 0.22736 0.22792 Eigenvalues --- 0.23428 0.23555 0.23808 0.24529 0.24795 Eigenvalues --- 0.24892 0.24925 0.24943 0.24977 0.24982 Eigenvalues --- 0.24993 0.24995 0.24997 0.24998 0.24999 Eigenvalues --- 0.25000 0.25010 0.25053 0.25122 0.25188 Eigenvalues --- 0.25277 0.25356 0.25472 0.28846 0.28955 Eigenvalues --- 0.29089 0.29326 0.29379 0.29425 0.29470 Eigenvalues --- 0.29695 0.30893 0.31537 0.31552 0.31553 Eigenvalues --- 0.31661 0.31992 0.32968 0.33301 0.33394 Eigenvalues --- 0.33464 0.34699 0.34754 0.34782 0.34810 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34823 0.35315 0.35527 Eigenvalues --- 0.35906 0.35938 0.35976 0.36005 0.36023 Eigenvalues --- 0.36030 0.36044 0.36056 0.36092 0.36110 Eigenvalues --- 0.36112 0.36139 0.36181 0.36197 0.36456 Eigenvalues --- 0.37150 0.41570 0.42533 0.44894 0.45230 Eigenvalues --- 0.45960 0.45968 0.45972 0.45972 0.45973 Eigenvalues --- 0.45974 0.45975 0.45979 0.47925 0.48221 Eigenvalues --- 0.50825 0.51245 0.51328 0.51369 0.51474 Eigenvalues --- 0.51569 0.53929 0.54061 0.54244 0.55001 Eigenvalues --- 0.55026 0.55111 0.56032 0.56291 0.56676 Eigenvalues --- 0.58328 0.58344 0.58419 0.91502 0.91506 Eigenvalues --- 0.91526 0.93220 0.97062 0.97496 0.97804 Eigenvalues --- 0.97888 2.65657 RFO step: Lambda=-3.00010060D-03 EMin= 2.30111589D-03 Quartic linear search produced a step of -0.08146. Iteration 1 RMS(Cart)= 0.15561949 RMS(Int)= 0.00348959 Iteration 2 RMS(Cart)= 0.00782540 RMS(Int)= 0.00004288 Iteration 3 RMS(Cart)= 0.00002522 RMS(Int)= 0.00004168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004168 ITry= 1 IFail=0 DXMaxC= 7.23D-01 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75674 0.00010 0.00009 0.00002 0.00011 2.75686 R2 1.91020 0.00025 -0.00006 0.00085 0.00078 1.91099 R3 2.57673 -0.00029 0.00002 -0.00059 -0.00057 2.57616 R4 2.91714 -0.00020 0.00001 -0.00075 -0.00075 2.91639 R5 2.90586 -0.00052 0.00001 -0.00204 -0.00203 2.90383 R6 2.06563 -0.00011 -0.00002 -0.00041 -0.00042 2.06521 R7 2.32633 -0.00007 0.00000 0.00008 0.00008 2.32641 R8 2.55706 -0.00016 -0.00002 -0.00007 -0.00009 2.55697 R9 3.49240 0.00015 -0.00009 0.00075 0.00066 3.49305 R10 2.06850 0.00002 -0.00000 0.00001 0.00001 2.06851 R11 2.06984 -0.00011 0.00001 -0.00053 -0.00052 2.06932 R12 4.43062 0.00000 -0.00011 0.00121 0.00110 4.43172 R13 2.76354 -0.00080 0.00030 -0.00333 -0.00303 2.76050 R14 1.91161 0.00011 -0.00005 0.00047 0.00042 1.91203 R15 2.58425 -0.00065 0.00004 -0.00150 -0.00146 2.58279 R16 2.92246 -0.00089 -0.00002 -0.00277 -0.00279 2.91967 R17 2.90321 -0.00024 -0.00011 0.00008 -0.00003 2.90318 R18 2.06132 -0.00005 -0.00005 0.00002 -0.00003 2.06128 R19 2.32389 -0.00046 0.00012 -0.00043 -0.00031 2.32357 R20 2.57199 -0.00180 -0.00080 -0.00044 -0.00124 2.57075 R21 3.50023 0.00022 -0.00004 0.00064 0.00059 3.50082 R22 2.06371 0.00005 0.00001 0.00005 0.00005 2.06377 R23 2.07275 0.00002 0.00005 -0.00015 -0.00010 2.07265 R24 4.39288 0.00043 0.00025 -0.00298 -0.00273 4.39015 R25 2.74743 -0.00041 -0.00012 -0.00035 -0.00046 2.74697 R26 1.91152 0.00014 -0.00005 0.00059 0.00053 1.91205 R27 2.58715 -0.00050 0.00002 -0.00097 -0.00095 2.58619 R28 2.91324 0.00131 0.00027 0.00185 0.00212 2.91536 R29 2.92983 0.00405 0.00046 0.00406 0.00452 2.93435 R30 2.06632 0.00003 -0.00011 0.00061 0.00050 2.06682 R31 2.33428 0.00205 0.00015 0.00133 0.00148 2.33576 R32 2.54824 -0.00097 -0.00052 -0.00106 -0.00158 2.54667 R33 2.82369 -0.00048 0.00031 -0.00223 -0.00192 2.82177 R34 2.07287 -0.00017 -0.00007 -0.00006 -0.00013 2.07274 R35 2.06938 0.00024 0.00001 0.00050 0.00051 2.06990 R36 2.61866 -0.00121 -0.00008 -0.00014 -0.00023 2.61844 R37 2.59152 0.00133 0.00018 -0.00180 -0.00161 2.58991 R38 2.55228 -0.00114 0.00005 -0.00010 -0.00007 2.55221 R39 1.91293 -0.00008 -0.00002 -0.00016 -0.00018 1.91274 R40 2.61261 -0.00079 -0.00001 -0.00235 -0.00235 2.61026 R41 2.04090 -0.00002 -0.00001 0.00003 0.00002 2.04092 R42 2.50558 0.00031 -0.00002 0.00055 0.00053 2.50611 R43 2.04029 -0.00002 -0.00001 0.00006 0.00005 2.04034 R44 4.00084 -0.00023 -0.00020 -0.00343 -0.00362 3.99722 R45 2.74909 -0.00001 -0.00026 0.00130 0.00104 2.75013 R46 1.92492 0.00033 -0.00009 0.00149 0.00140 1.92632 R47 2.58262 -0.00121 0.00006 -0.00095 -0.00089 2.58173 R48 2.92100 -0.00079 -0.00013 -0.00184 -0.00197 2.91903 R49 2.92257 -0.00111 -0.00015 0.00232 0.00217 2.92474 R50 2.06860 -0.00046 -0.00008 -0.00042 -0.00049 2.06811 R51 2.32549 -0.00015 0.00005 0.00000 0.00005 2.32554 R52 2.55522 -0.00183 -0.00030 -0.00201 -0.00231 2.55291 R53 2.82977 -0.00174 -0.00027 -0.00027 -0.00054 2.82923 R54 2.06849 0.00042 0.00002 0.00077 0.00078 2.06927 R55 2.07159 -0.00014 0.00006 -0.00078 -0.00072 2.07087 R56 2.61598 0.00251 0.00007 0.00151 0.00159 2.61757 R57 2.59291 -0.00583 -0.00022 -0.00309 -0.00330 2.58961 R58 2.55420 0.00233 0.00016 0.00008 0.00023 2.55443 R59 1.91217 0.00008 -0.00002 0.00008 0.00006 1.91223 R60 2.61760 -0.00325 -0.00031 -0.00092 -0.00123 2.61637 R61 2.03917 -0.00012 -0.00005 -0.00016 -0.00020 2.03897 R62 2.50458 0.00028 0.00009 0.00035 0.00043 2.50501 R63 2.03931 0.00007 -0.00001 0.00020 0.00019 2.03950 R64 4.02248 -0.00311 -0.00117 -0.00491 -0.00609 4.01640 R65 2.32835 0.00083 0.00013 0.00006 0.00018 2.32854 R66 2.87190 0.00000 0.00016 -0.00122 -0.00106 2.87085 R67 2.07190 0.00005 0.00002 -0.00003 -0.00001 2.07190 R68 2.06714 0.00004 -0.00008 0.00049 0.00042 2.06756 R69 2.06389 0.00005 0.00004 -0.00007 -0.00003 2.06387 R70 1.90724 0.00001 0.00001 0.00004 0.00005 1.90729 R71 1.91174 0.00009 -0.00001 0.00016 0.00015 1.91189 R72 2.32516 0.00106 0.00012 0.00037 0.00048 2.32564 R73 2.87200 -0.00006 0.00019 -0.00163 -0.00143 2.87057 R74 2.07183 0.00003 0.00002 -0.00008 -0.00006 2.07177 R75 2.06705 0.00008 -0.00007 0.00061 0.00054 2.06759 R76 2.06367 0.00006 0.00004 -0.00006 -0.00002 2.06364 R77 1.90950 -0.00004 -0.00008 0.00010 0.00002 1.90952 R78 1.91349 -0.00029 0.00003 -0.00050 -0.00047 1.91302 R79 2.32424 0.00102 0.00013 0.00015 0.00028 2.32453 R80 2.86707 -0.00011 0.00017 -0.00177 -0.00159 2.86548 R81 2.07174 0.00004 0.00002 -0.00008 -0.00006 2.07168 R82 2.06664 0.00010 -0.00005 0.00053 0.00048 2.06712 R83 2.06348 0.00005 0.00003 -0.00002 0.00001 2.06349 R84 1.90936 0.00009 0.00000 0.00028 0.00029 1.90965 R85 1.91169 -0.00009 0.00007 -0.00040 -0.00033 1.91136 R86 2.32853 -0.00003 0.00013 -0.00055 -0.00042 2.32811 R87 2.86781 -0.00002 0.00007 -0.00136 -0.00130 2.86651 R88 2.07270 -0.00016 -0.00001 -0.00022 -0.00023 2.07248 R89 2.06610 0.00019 -0.00014 -0.00196 -0.00210 2.06400 R90 2.06365 0.00013 0.00006 0.00014 0.00020 2.06386 R91 1.90796 0.00008 -0.00001 0.00019 0.00018 1.90814 R92 1.90986 0.00012 0.00006 -0.00014 -0.00009 1.90977 A1 2.05421 -0.00021 0.00000 -0.00172 -0.00176 2.05245 A2 2.13982 0.00040 -0.00012 0.00179 0.00163 2.14145 A3 2.08070 -0.00021 0.00018 -0.00221 -0.00207 2.07863 A4 1.91359 -0.00006 -0.00004 -0.00115 -0.00119 1.91240 A5 1.89815 0.00075 0.00004 0.00408 0.00412 1.90227 A6 1.86692 -0.00032 0.00003 -0.00119 -0.00116 1.86576 A7 1.93492 -0.00070 0.00019 -0.00535 -0.00516 1.92975 A8 1.92668 0.00035 -0.00018 0.00316 0.00297 1.92965 A9 1.92213 0.00001 -0.00004 0.00064 0.00060 1.92272 A10 2.11090 -0.00007 0.00008 -0.00119 -0.00111 2.10980 A11 2.02239 -0.00016 -0.00003 0.00032 0.00029 2.02268 A12 2.14980 0.00022 -0.00005 0.00088 0.00083 2.15063 A13 1.97318 -0.00104 -0.00015 -0.00505 -0.00520 1.96798 A14 1.88213 0.00040 0.00003 0.00342 0.00346 1.88559 A15 1.89627 0.00009 -0.00001 -0.00126 -0.00128 1.89499 A16 1.91261 0.00039 0.00009 0.00257 0.00267 1.91528 A17 1.91011 0.00030 0.00013 -0.00040 -0.00029 1.90982 A18 1.88753 -0.00012 -0.00010 0.00097 0.00087 1.88840 A19 1.76799 -0.00032 0.00019 -0.00068 -0.00049 1.76751 A20 2.05747 0.00006 -0.00017 0.00199 0.00182 2.05929 A21 2.15124 0.00003 0.00008 -0.00120 -0.00112 2.15012 A22 2.07377 -0.00009 0.00009 -0.00082 -0.00072 2.07305 A23 1.89043 -0.00047 -0.00010 -0.00125 -0.00135 1.88907 A24 1.92198 0.00062 -0.00013 0.00355 0.00342 1.92539 A25 1.84466 -0.00006 -0.00008 0.00108 0.00100 1.84566 A26 2.04072 -0.00023 0.00013 -0.00135 -0.00122 2.03950 A27 1.84642 0.00005 -0.00010 -0.00221 -0.00231 1.84412 A28 1.90860 0.00008 0.00026 0.00021 0.00046 1.90906 A29 2.09938 0.00077 0.00015 0.00104 0.00116 2.10054 A30 2.04110 -0.00183 -0.00024 -0.00346 -0.00374 2.03737 A31 2.13770 0.00109 0.00008 0.00380 0.00386 2.14156 A32 1.95770 -0.00058 0.00010 -0.00212 -0.00202 1.95568 A33 1.86994 0.00021 -0.00004 0.00149 0.00145 1.87140 A34 1.93042 0.00010 -0.00003 -0.00018 -0.00021 1.93021 A35 1.92008 0.00037 0.00012 0.00256 0.00268 1.92276 A36 1.92237 0.00006 -0.00003 -0.00103 -0.00106 1.92131 A37 1.86011 -0.00013 -0.00013 -0.00053 -0.00066 1.85945 A38 1.82018 -0.00080 0.00023 -0.00619 -0.00596 1.81421 A39 2.07991 0.00031 -0.00002 -0.00005 -0.00017 2.07974 A40 2.11409 -0.00062 -0.00004 -0.00127 -0.00141 2.11269 A41 2.08738 0.00028 0.00007 -0.00016 -0.00019 2.08719 A42 1.97299 0.00022 -0.00025 0.00557 0.00533 1.97831 A43 1.90272 -0.00307 -0.00050 -0.00502 -0.00552 1.89721 A44 1.89939 0.00044 -0.00068 -0.00273 -0.00341 1.89598 A45 1.94077 0.00447 0.00195 0.00070 0.00265 1.94342 A46 1.83293 -0.00199 -0.00028 -0.00070 -0.00098 1.83195 A47 1.91321 -0.00005 -0.00031 0.00232 0.00200 1.91521 A48 2.10252 -0.00056 -0.00011 0.00151 0.00097 2.10349 A49 2.03120 -0.00055 0.00022 -0.00195 -0.00215 2.02905 A50 2.14652 0.00122 0.00002 0.00419 0.00379 2.15032 A51 1.99041 0.00260 0.00165 0.00172 0.00337 1.99378 A52 1.88072 -0.00307 -0.00158 0.00015 -0.00145 1.87926 A53 1.90307 0.00153 0.00079 -0.00116 -0.00035 1.90272 A54 1.92816 0.00046 -0.00059 0.00349 0.00289 1.93105 A55 1.88514 -0.00179 0.00011 -0.00334 -0.00320 1.88194 A56 1.87292 0.00022 -0.00050 -0.00106 -0.00156 1.87136 A57 2.16225 -0.00169 -0.00011 0.00230 0.00218 2.16442 A58 2.29100 0.00075 0.00021 -0.00439 -0.00419 2.28681 A59 1.82927 0.00092 -0.00006 0.00165 0.00157 1.83084 A60 1.89563 -0.00049 0.00003 -0.00109 -0.00110 1.89453 A61 2.20463 0.00023 -0.00007 0.00047 0.00040 2.20502 A62 2.18287 0.00027 -0.00001 0.00077 0.00076 2.18363 A63 1.91809 -0.00120 0.00003 -0.00092 -0.00084 1.91724 A64 2.25110 0.00081 0.00009 0.00038 0.00052 2.25161 A65 2.11313 0.00037 -0.00007 0.00032 0.00030 2.11344 A66 1.92550 0.00056 0.00004 -0.00080 -0.00080 1.92469 A67 2.15917 -0.00034 -0.00004 0.00035 0.00033 2.15949 A68 2.19849 -0.00021 -0.00002 0.00051 0.00051 2.19900 A69 1.85566 0.00023 -0.00003 0.00162 0.00148 1.85714 A70 2.16481 0.00231 0.00073 -0.00266 -0.00201 2.16280 A71 2.23771 -0.00291 -0.00059 -0.00409 -0.00474 2.23296 A72 2.07758 -0.00070 -0.00022 0.00764 0.00742 2.08500 A73 2.10664 0.00241 0.00022 -0.00997 -0.00976 2.09688 A74 2.09635 -0.00177 -0.00003 0.00194 0.00190 2.09825 A75 1.99646 0.00195 0.00013 -0.00476 -0.00461 1.99185 A76 1.92706 -0.00531 -0.00063 0.01559 0.01495 1.94201 A77 1.89158 0.00117 -0.00043 0.00086 0.00038 1.89196 A78 1.89272 0.00275 0.00061 -0.00617 -0.00555 1.88718 A79 1.83216 -0.00162 -0.00038 -0.00528 -0.00568 1.82648 A80 1.92122 0.00131 0.00075 -0.00130 -0.00060 1.92061 A81 2.09072 0.00040 0.00016 0.00066 0.00081 2.09153 A82 2.03171 -0.00118 -0.00018 -0.00356 -0.00375 2.02796 A83 2.15981 0.00078 -0.00001 0.00330 0.00327 2.16308 A84 1.99397 -0.00192 0.00042 -0.00315 -0.00275 1.99122 A85 1.90046 -0.00145 -0.00007 0.00734 0.00726 1.90772 A86 1.88646 0.00269 0.00047 -0.00787 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-0.01308 -0.01129 -3.09308 D164 0.07573 -0.00215 0.00086 -0.02194 -0.02108 0.05466 D165 1.16100 -0.00150 0.00256 -0.01598 -0.01342 1.14758 D166 -1.96466 -0.00223 0.00163 -0.02484 -0.02321 -1.98787 D167 -3.13824 -0.00018 -0.00006 -0.01567 -0.01573 3.12922 D168 -0.01726 -0.00032 -0.00044 -0.00110 -0.00153 -0.01880 D169 -0.00914 0.00034 0.00066 -0.00869 -0.00805 -0.01718 D170 3.11184 0.00019 0.00029 0.00588 0.00615 3.11799 D171 3.14070 0.00098 0.00039 -0.00410 -0.00369 3.13701 D172 -0.03471 0.00006 0.00030 -0.00084 -0.00053 -0.03525 D173 0.01267 0.00030 -0.00041 -0.01161 -0.01202 0.00066 D174 3.12044 -0.00062 -0.00049 -0.00836 -0.00885 3.11159 D175 0.00232 -0.00089 -0.00070 0.02700 0.02627 0.02859 D176 -3.13292 0.00057 -0.00061 0.01344 0.01282 -3.12010 D177 -3.11908 -0.00075 -0.00033 0.01270 0.01236 -3.10672 D178 0.02887 0.00071 -0.00024 -0.00086 -0.00110 0.02777 D179 -0.01152 -0.00084 -0.00000 0.02769 0.02772 0.01620 D180 2.98325 -0.00050 0.00039 0.00211 0.00246 2.98571 D181 -3.12180 0.00001 0.00008 0.02466 0.02479 -3.09702 D182 -0.12703 0.00035 0.00047 -0.00091 -0.00048 -0.12751 D183 0.00551 0.00103 0.00043 -0.03322 -0.03278 -0.02727 D184 -2.96024 0.00269 -0.00012 -0.00317 -0.00330 -2.96354 D185 3.14051 -0.00048 0.00033 -0.01916 -0.01883 3.12168 D186 0.17476 0.00118 -0.00023 0.01090 0.01065 0.18541 D187 0.95577 -0.00145 0.00003 0.04919 0.04922 1.00499 D188 -2.98176 0.00016 0.00009 0.06360 0.06368 -2.91808 D189 -0.94614 -0.00277 0.00094 0.04947 0.05038 -0.89576 D190 -2.38087 -0.00217 0.00064 0.01597 0.01664 -2.36424 D191 -0.03522 -0.00056 0.00069 0.03038 0.03109 -0.00413 D192 2.00040 -0.00349 0.00155 0.01625 0.01779 2.01820 D193 -1.60140 -0.00012 0.00047 -0.01371 -0.01324 -1.61465 D194 0.49864 -0.00014 0.00040 -0.01350 -0.01309 0.48555 D195 2.62342 -0.00003 0.00052 -0.01284 -0.01233 2.61109 D196 1.52788 -0.00010 0.00038 -0.01201 -0.01163 1.51625 D197 -2.65526 -0.00012 0.00032 -0.01180 -0.01148 -2.66674 D198 -0.53048 -0.00002 0.00043 -0.01114 -0.01072 -0.54120 D199 -1.59736 -0.00013 0.00036 -0.01292 -0.01256 -1.60992 D200 0.50189 -0.00015 0.00029 -0.01287 -0.01257 0.48931 D201 2.62753 -0.00005 0.00039 -0.01210 -0.01171 2.61582 D202 1.52565 -0.00007 0.00046 -0.01104 -0.01058 1.51507 D203 -2.65829 -0.00009 0.00039 -0.01098 -0.01059 -2.66888 D204 -0.53264 0.00001 0.00049 -0.01021 -0.00973 -0.54237 D205 -1.58280 -0.00016 0.00028 -0.01324 -0.01296 -1.59576 D206 0.51782 -0.00021 0.00021 -0.01338 -0.01317 0.50465 D207 2.64216 -0.00010 0.00030 -0.01250 -0.01220 2.62996 D208 1.52590 0.00002 0.00034 -0.00551 -0.00517 1.52073 D209 -2.65667 -0.00003 0.00027 -0.00565 -0.00538 -2.66205 D210 -0.53233 0.00008 0.00036 -0.00477 -0.00441 -0.53673 D211 -1.61291 -0.00028 -0.00011 -0.00600 -0.00610 -1.61901 D212 0.47797 -0.00020 -0.00077 -0.00115 -0.00191 0.47606 D213 2.61207 -0.00037 -0.00007 -0.00539 -0.00544 2.60663 D214 1.48926 0.00014 0.00178 -0.02337 -0.02160 1.46766 D215 -2.70305 0.00022 0.00112 -0.01852 -0.01741 -2.72046 D216 -0.56895 0.00005 0.00182 -0.02276 -0.02094 -0.58989 Item Value Threshold Converged? Maximum Force 0.008933 0.000450 NO RMS Force 0.001443 0.000300 NO Maximum Displacement 0.723216 0.001800 NO RMS Displacement 0.157021 0.001200 NO Predicted change in Energy=-1.871624D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:30:45 2025, MaxMem= 4026531840 cpu: 2.7 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 4.030797 3.512254 -0.698723 2 6 0 2.780175 3.500845 -1.449790 3 6 0 2.679215 4.781295 -2.305354 4 8 0 2.734225 5.895344 -1.784360 5 6 0 1.605091 3.416786 -0.463190 6 16 0 -0.025111 3.207528 -1.309002 7 1 0 4.048968 4.024211 0.173170 8 1 0 2.800731 2.613674 -2.087638 9 1 0 1.785167 2.570295 0.207025 10 1 0 1.588507 4.331691 0.138294 11 7 0 -2.445496 9.506641 0.591566 12 6 0 -1.929058 8.437103 1.442040 13 6 0 -0.761261 9.005860 2.278616 14 8 0 -0.984094 9.613115 3.324302 15 6 0 -1.636136 7.183418 0.603779 16 16 0 -1.026816 5.777372 1.644802 17 1 0 -1.851311 9.851380 -0.151293 18 1 0 -2.723415 8.217338 2.156540 19 1 0 -2.565551 6.905356 0.102232 20 1 0 -0.910116 7.408927 -0.186796 21 7 0 -3.250737 -3.539373 1.681282 22 6 0 -3.391035 -2.094055 1.614814 23 6 0 -3.704494 -1.574766 0.196316 24 8 0 -4.385129 -0.555359 0.037205 25 6 0 -2.101597 -1.441981 2.183415 26 6 0 -2.105985 0.050961 2.155130 27 7 0 -2.875075 0.839836 2.995437 28 6 0 -1.464621 0.936953 1.329298 29 6 0 -2.705189 2.133107 2.645240 30 7 0 -1.852892 2.227158 1.633565 31 1 0 -2.345474 -3.937511 1.895184 32 1 0 -4.252371 -1.798378 2.220524 33 1 0 -1.966962 -1.808894 3.208268 34 1 0 -1.240633 -1.785898 1.600116 35 1 0 -3.469637 0.513386 3.746725 36 1 0 -0.783084 0.736825 0.515741 37 1 0 -3.201884 2.957122 3.135185 38 7 0 -7.055473 0.663106 -0.077745 39 6 0 -7.319134 1.315178 -1.351796 40 6 0 -8.280227 0.533254 -2.274259 41 8 0 -8.856208 1.115393 -3.192837 42 6 0 -6.007711 1.574606 -2.131703 43 6 0 -5.115836 2.600023 -1.503552 44 7 0 -5.504100 3.893145 -1.194114 45 6 0 -3.803442 2.529092 -1.115635 46 6 0 -4.457965 4.535085 -0.627784 47 7 0 -3.397482 3.740990 -0.583274 48 1 0 -6.133124 0.267979 0.101838 49 1 0 -7.832449 2.261638 -1.155778 50 1 0 -5.441239 0.640633 -2.208224 51 1 0 -6.280229 1.876951 -3.149165 52 1 0 -6.412456 4.306107 -1.362374 53 1 0 -3.140207 1.679347 -1.162978 54 1 0 -4.507891 5.554534 -0.277031 55 30 0 -1.506546 3.891808 0.375308 56 6 0 5.198478 3.024023 -1.205272 57 8 0 5.261306 2.475004 -2.306620 58 6 0 6.413745 3.222152 -0.315443 59 1 0 6.912991 4.159359 -0.588371 60 1 0 6.155804 3.268750 0.746799 61 1 0 7.115973 2.402944 -0.484473 62 7 0 2.545401 4.592122 -3.638455 63 1 0 2.466571 3.671730 -4.045074 64 1 0 2.420973 5.393836 -4.242909 65 6 0 -3.666485 10.090520 0.782064 66 8 0 -4.446876 9.732273 1.663661 67 6 0 -3.974323 11.234378 -0.168887 68 1 0 -3.659639 12.178813 0.290426 69 1 0 -3.462111 11.134992 -1.130588 70 1 0 -5.052942 11.279887 -0.333339 71 7 0 0.485174 8.893319 1.745347 72 1 0 0.690743 8.203761 1.035908 73 1 0 1.265652 9.208422 2.307811 74 6 0 -4.339495 -4.360322 1.564699 75 8 0 -5.461227 -3.905753 1.345160 76 6 0 -4.050723 -5.843505 1.691517 77 1 0 -3.854141 -6.259762 0.696568 78 1 0 -3.184985 -6.051328 2.327021 79 1 0 -4.931910 -6.342576 2.099921 80 7 0 -3.171407 -2.273152 -0.825547 81 1 0 -2.729035 -3.169163 -0.674990 82 1 0 -3.378735 -1.995654 -1.775832 83 6 0 -8.004625 0.668121 0.904887 84 8 0 -9.101815 1.202832 0.737440 85 6 0 -7.641172 -0.085763 2.170003 86 1 0 -8.012755 -1.114856 2.094775 87 1 0 -6.562385 -0.124078 2.336421 88 1 0 -8.129829 0.388173 3.024042 89 7 0 -8.396328 -0.790321 -2.029898 90 1 0 -7.909202 -1.227846 -1.261222 91 1 0 -8.995646 -1.354649 -2.616139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0521501 0.0301311 0.0227410 Leave Link 202 at Sat Jan 4 23:30:46 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7443.2456028950 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6936 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.23D-11 GePol: Maximum weight of points = 0.21396 GePol: Number of points with low weight = 468 GePol: Fraction of low-weight points (<1% of avg) = 6.75% GePol: Cavity surface area = 889.912 Ang**2 GePol: Cavity volume = 982.866 Ang**3 Leave Link 301 at Sat Jan 4 23:30:46 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26452 LenP2D= 80597. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.09D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 791 791 791 791 791 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:30:47 2025, MaxMem= 4026531840 cpu: 22.2 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:30:47 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.007527 -0.005261 0.011269 Rot= 0.999998 0.000104 0.001268 -0.001261 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.38429739961 Leave Link 401 at Sat Jan 4 23:30:49 2025, MaxMem= 4026531840 cpu: 65.1 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 144324288. Iteration 1 A*A^-1 deviation from unit magnitude is 1.55D-14 for 1722. Iteration 1 A*A^-1 deviation from orthogonality is 5.23D-15 for 6375 556. Iteration 1 A^-1*A deviation from unit magnitude is 1.53D-14 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-13 for 6099 6074. E= -3298.58733311123 DIIS: error= 4.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.58733311123 IErMin= 1 ErrMin= 4.68D-03 ErrMax= 4.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-02 BMatP= 4.93D-02 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 GapD= 0.758 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.25D-04 MaxDP=2.99D-02 OVMax= 3.40D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.25D-04 CP: 9.99D-01 E= -3298.66649779102 Delta-E= -0.079164679790 Rises=F Damp=F DIIS: error= 6.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.66649779102 IErMin= 2 ErrMin= 6.46D-04 ErrMax= 6.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-04 BMatP= 4.93D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.46D-03 Coeff-Com: -0.576D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.572D-01 0.106D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.87D-05 MaxDP=6.48D-03 DE=-7.92D-02 OVMax= 8.66D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.06D-05 CP: 9.99D-01 1.08D+00 E= -3298.66666868415 Delta-E= -0.000170893121 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.66666868415 IErMin= 2 ErrMin= 6.46D-04 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 7.25D-04 IDIUse=3 WtCom= 2.26D-01 WtEn= 7.74D-01 Coeff-Com: -0.431D-01 0.629D+00 0.414D+00 Coeff-En: 0.000D+00 0.428D+00 0.572D+00 Coeff: -0.974D-02 0.473D+00 0.536D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.43D-05 MaxDP=7.40D-03 DE=-1.71D-04 OVMax= 1.18D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.15D-05 CP: 9.99D-01 1.09D+00 2.73D-01 E= -3298.66720283880 Delta-E= -0.000534154653 Rises=F Damp=F DIIS: error= 8.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.66720283880 IErMin= 2 ErrMin= 6.46D-04 ErrMax= 8.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-04 BMatP= 7.25D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.04D-03 Coeff-Com: -0.125D-01 0.154D+00 0.378D+00 0.481D+00 Coeff-En: 0.000D+00 0.000D+00 0.318D+00 0.682D+00 Coeff: -0.124D-01 0.153D+00 0.377D+00 0.483D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=3.38D-03 DE=-5.34D-04 OVMax= 4.94D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.03D-06 CP: 9.99D-01 1.09D+00 5.56D-01 5.70D-01 E= -3298.66753019087 Delta-E= -0.000327352074 Rises=F Damp=F DIIS: error= 7.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.66753019087 IErMin= 5 ErrMin= 7.53D-05 ErrMax= 7.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-06 BMatP= 4.31D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-02 0.328D-01 0.181D+00 0.277D+00 0.513D+00 Coeff: -0.338D-02 0.328D-01 0.181D+00 0.277D+00 0.513D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=3.83D-04 DE=-3.27D-04 OVMax= 5.12D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 9.99D-01 1.09D+00 5.55D-01 6.22D-01 6.65D-01 E= -3298.66753772524 Delta-E= -0.000007534363 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.66753772524 IErMin= 6 ErrMin= 2.28D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-07 BMatP= 9.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-03-0.935D-02 0.230D-01 0.494D-01 0.220D+00 0.716D+00 Coeff: 0.311D-03-0.935D-02 0.230D-01 0.494D-01 0.220D+00 0.716D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=1.31D-04 DE=-7.53D-06 OVMax= 1.48D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.06D-07 CP: 9.99D-01 1.09D+00 5.59D-01 6.28D-01 7.30D-01 CP: 7.59D-01 E= -3298.66753808096 Delta-E= -0.000000355727 Rises=F Damp=F DIIS: error= 9.58D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.66753808096 IErMin= 7 ErrMin= 9.58D-06 ErrMax= 9.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 4.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-03-0.784D-02 0.191D-02 0.116D-01 0.100D+00 0.436D+00 Coeff-Com: 0.458D+00 Coeff: 0.400D-03-0.784D-02 0.191D-02 0.116D-01 0.100D+00 0.436D+00 Coeff: 0.458D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=4.40D-05 DE=-3.56D-07 OVMax= 5.70D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.63D-07 CP: 9.99D-01 1.09D+00 5.60D-01 6.30D-01 7.30D-01 CP: 8.19D-01 5.90D-01 E= -3298.66753817202 Delta-E= -0.000000091059 Rises=F Damp=F DIIS: error= 3.36D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.66753817202 IErMin= 8 ErrMin= 3.36D-06 ErrMax= 3.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-09 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03-0.315D-02-0.158D-02 0.642D-03 0.286D-01 0.151D+00 Coeff-Com: 0.246D+00 0.578D+00 Coeff: 0.181D-03-0.315D-02-0.158D-02 0.642D-03 0.286D-01 0.151D+00 Coeff: 0.246D+00 0.578D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=1.63D-05 DE=-9.11D-08 OVMax= 2.20D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 9.99D-01 1.09D+00 5.60D-01 6.31D-01 7.35D-01 CP: 8.23D-01 6.62D-01 7.83D-01 E= -3298.66753817812 Delta-E= -0.000000006101 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.66753817812 IErMin= 9 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 7.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-04-0.143D-03-0.121D-02-0.190D-02-0.435D-02-0.446D-02 Coeff-Com: 0.430D-01 0.323D+00 0.646D+00 Coeff: 0.194D-04-0.143D-03-0.121D-02-0.190D-02-0.435D-02-0.446D-02 Coeff: 0.430D-01 0.323D+00 0.646D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.96D-08 MaxDP=6.64D-06 DE=-6.10D-09 OVMax= 9.69D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.95D-08 CP: 9.99D-01 1.09D+00 5.60D-01 6.31D-01 7.36D-01 CP: 8.30D-01 6.73D-01 8.84D-01 7.71D-01 E= -3298.66753817902 Delta-E= -0.000000000897 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.66753817902 IErMin=10 ErrMin= 1.90D-07 ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-11 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-05 0.148D-03-0.448D-03-0.915D-03-0.394D-02-0.123D-01 Coeff-Com: 0.286D-02 0.108D+00 0.296D+00 0.610D+00 Coeff: -0.287D-05 0.148D-03-0.448D-03-0.915D-03-0.394D-02-0.123D-01 Coeff: 0.286D-02 0.108D+00 0.296D+00 0.610D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=1.16D-06 DE=-8.97D-10 OVMax= 1.96D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.30D-09 CP: 9.99D-01 1.09D+00 5.60D-01 6.31D-01 7.36D-01 CP: 8.30D-01 6.79D-01 9.00D-01 8.05D-01 7.31D-01 E= -3298.66753817914 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.66753817914 IErMin=11 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 7.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-05 0.103D-03-0.125D-03-0.323D-03-0.180D-02-0.667D-02 Coeff-Com: -0.307D-02 0.262D-01 0.995D-01 0.357D+00 0.529D+00 Coeff: -0.384D-05 0.103D-03-0.125D-03-0.323D-03-0.180D-02-0.667D-02 Coeff: -0.307D-02 0.262D-01 0.995D-01 0.357D+00 0.529D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.63D-09 MaxDP=3.60D-07 DE=-1.20D-10 OVMax= 6.60D-07 Error on total polarization charges = 0.01272 SCF Done: E(RB3LYP) = -3298.66753818 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0283 KE= 3.207803151951D+03 PE=-2.265477271374D+04 EE= 8.705056420715D+03 Leave Link 502 at Sat Jan 4 23:32:08 2025, MaxMem= 4026531840 cpu: 1779.8 elap: 79.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:32:08 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= 42778 NPrTT= 267116 LenC2= 26452 LenP2D= 80597. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 308 Leave Link 701 at Sat Jan 4 23:32:11 2025, MaxMem= 4026531840 cpu: 70.3 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:32:12 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:32:23 2025, MaxMem= 4026531840 cpu: 283.3 elap: 11.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 6.22577116D-01-8.65826198D+00 4.25015810D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000011806 -0.000912146 -0.000731423 2 6 -0.000906967 0.000069757 0.000362341 3 6 -0.000938015 0.000007452 0.000350432 4 8 -0.000158942 0.000176427 0.000151678 5 6 0.000381718 -0.000176301 0.000337103 6 16 -0.000333664 0.000260702 -0.000221960 7 1 0.000083907 0.000771739 -0.000469377 8 1 0.000157567 0.000264250 0.000062372 9 1 0.000095687 0.000037917 -0.000012416 10 1 -0.000115392 -0.000081190 -0.000061171 11 7 -0.000230030 -0.000169314 0.000608696 12 6 0.000289823 -0.000704189 -0.000597119 13 6 0.000761610 -0.000397809 0.000843226 14 8 0.000257332 0.000216882 -0.000654612 15 6 0.000705703 0.000134716 -0.000655142 16 16 -0.001936794 -0.000231033 0.001492843 17 1 0.000175826 0.000179552 0.000294785 18 1 0.000064753 0.000126591 0.000107219 19 1 -0.000134734 0.000037874 -0.000184106 20 1 0.000015466 -0.000018200 -0.000080749 21 7 -0.000134111 0.000768850 -0.001426907 22 6 0.000554641 0.000406822 0.000404455 23 6 -0.003651487 -0.003871242 -0.001047170 24 8 0.001965083 -0.000060410 0.000174936 25 6 0.000705351 0.000515382 0.000098806 26 6 0.000373482 0.000086980 0.001563545 27 7 -0.000828476 -0.000389829 -0.001069801 28 6 -0.001621149 -0.000129447 -0.001254803 29 6 0.000901055 0.000479187 0.000302470 30 7 0.001244578 0.000444119 0.000878192 31 1 -0.000213850 0.000202852 0.000563341 32 1 -0.000042026 0.000040561 -0.000014564 33 1 -0.000120293 -0.000207680 -0.000139195 34 1 0.000161463 -0.000267208 0.000127582 35 1 -0.000061447 -0.000049072 -0.000055159 36 1 0.000204341 0.000204583 0.000090206 37 1 0.000254351 -0.000023286 0.000184075 38 7 -0.000136320 0.000994804 -0.000066035 39 6 0.001260574 -0.001975815 0.000362816 40 6 -0.001017919 -0.000185214 0.001278136 41 8 0.000044516 -0.000307917 -0.000511930 42 6 0.000503036 0.001693483 0.001246146 43 6 0.000830310 -0.000876854 -0.000525896 44 7 -0.000793041 0.000082367 0.001221661 45 6 0.000209382 -0.000012912 -0.000639594 46 6 0.001315836 0.001900508 -0.002577818 47 7 -0.001184417 -0.002121748 0.003228679 48 1 -0.000027219 -0.000427941 -0.001163414 49 1 -0.000413823 -0.000192355 -0.000655882 50 1 -0.000240285 0.000407770 -0.000113384 51 1 -0.000798938 0.000342219 0.000168923 52 1 -0.000075040 -0.000159483 0.000191866 53 1 -0.000217946 0.000267433 -0.000078590 54 1 0.000097620 0.000143755 -0.000277001 55 30 0.000734973 0.000243327 -0.001787344 56 6 -0.000889559 0.000478336 0.001235107 57 8 0.000779141 -0.000244733 -0.000401725 58 6 0.000474193 -0.000542573 -0.000359162 59 1 0.000147945 -0.000013831 -0.000042508 60 1 0.000166214 0.000117095 -0.000131111 61 1 0.000152510 -0.000033081 0.000093060 62 7 0.000591725 -0.000071523 0.000318413 63 1 -0.000085865 0.000032832 -0.000177060 64 1 0.000150456 0.000031424 -0.000153476 65 6 0.001769868 -0.000508308 -0.001323738 66 8 -0.000777142 0.000424395 0.000491916 67 6 -0.000798150 0.000072637 0.000213067 68 1 -0.000132676 0.000149701 -0.000028433 69 1 -0.000096360 0.000153047 0.000167783 70 1 -0.000080303 0.000115210 -0.000113198 71 7 -0.000866866 0.000318654 -0.000429131 72 1 -0.000003810 -0.000098155 0.000197906 73 1 -0.000055692 -0.000020038 0.000287034 74 6 0.001416023 0.000144211 0.001302277 75 8 -0.000522639 -0.000185377 -0.000373631 76 6 -0.000784835 -0.000236642 -0.000161213 77 1 -0.000029284 -0.000196423 -0.000017633 78 1 -0.000039679 -0.000091738 -0.000208805 79 1 -0.000006573 -0.000147672 0.000024890 80 7 0.000193691 0.001375735 0.000881770 81 1 0.000574030 0.000357714 0.000330239 82 1 -0.000154248 0.000139137 -0.000086801 83 6 0.001439936 -0.001377776 -0.003009130 84 8 -0.001914945 0.000774110 0.001587022 85 6 -0.000060130 0.001007293 0.000269574 86 1 0.000051709 0.000172447 -0.000037583 87 1 0.001017522 -0.000253930 0.000313647 88 1 0.000054554 0.000053092 0.000240910 89 7 0.000635119 0.000690833 -0.000554649 90 1 -0.000301934 0.000020005 0.000131243 91 1 -0.000019798 -0.000166374 -0.000100838 ------------------------------------------------------------------- Cartesian Forces: Max 0.003871242 RMS 0.000777610 Leave Link 716 at Sat Jan 4 23:32:23 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 0.004621832 RMS 0.000776661 Search for a local minimum. Step number 15 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .77666D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -1.53D-03 DEPred=-1.87D-03 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 4.86D-01 DXNew= 2.4236D+00 1.4585D+00 Trust test= 8.20D-01 RLast= 4.86D-01 DXMaxT set to 1.46D+00 ITU= 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00231 0.00273 0.00303 0.00322 Eigenvalues --- 0.00365 0.00372 0.00384 0.00424 0.00451 Eigenvalues --- 0.00459 0.00486 0.00498 0.00507 0.00604 Eigenvalues --- 0.00656 0.00660 0.00660 0.00663 0.00832 Eigenvalues --- 0.01129 0.01184 0.01206 0.01224 0.01292 Eigenvalues --- 0.01332 0.01344 0.01365 0.01368 0.01399 Eigenvalues --- 0.01413 0.01420 0.01447 0.01501 0.01527 Eigenvalues --- 0.01606 0.01793 0.01980 0.02058 0.02100 Eigenvalues --- 0.02131 0.02147 0.02204 0.02222 0.02306 Eigenvalues --- 0.02352 0.02354 0.02357 0.02388 0.02425 Eigenvalues --- 0.02473 0.02482 0.02500 0.02551 0.02552 Eigenvalues --- 0.02555 0.02592 0.02802 0.02869 0.02930 Eigenvalues --- 0.03195 0.03807 0.03820 0.04119 0.04405 Eigenvalues --- 0.04446 0.04633 0.04666 0.04700 0.04859 Eigenvalues --- 0.05057 0.05079 0.05373 0.05430 0.05676 Eigenvalues --- 0.05857 0.05918 0.06074 0.06310 0.06368 Eigenvalues --- 0.06605 0.06848 0.06953 0.07054 0.07063 Eigenvalues --- 0.07071 0.07093 0.07528 0.07537 0.07542 Eigenvalues --- 0.07542 0.09234 0.09570 0.09595 0.10560 Eigenvalues --- 0.11179 0.11217 0.11820 0.12025 0.12247 Eigenvalues --- 0.13022 0.13061 0.13395 0.13813 0.13838 Eigenvalues --- 0.14784 0.15539 0.15802 0.15896 0.15904 Eigenvalues --- 0.15964 0.15980 0.15985 0.15992 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16007 0.16010 0.16033 0.16050 0.16330 Eigenvalues --- 0.16770 0.16992 0.17268 0.17642 0.17950 Eigenvalues --- 0.18166 0.18794 0.19032 0.19638 0.20626 Eigenvalues --- 0.21308 0.21923 0.21956 0.22029 0.22055 Eigenvalues --- 0.22101 0.22167 0.22645 0.22728 0.23332 Eigenvalues --- 0.23430 0.23631 0.23811 0.24482 0.24817 Eigenvalues --- 0.24874 0.24914 0.24950 0.24970 0.24984 Eigenvalues --- 0.24989 0.24996 0.24997 0.24998 0.24999 Eigenvalues --- 0.25000 0.25014 0.25064 0.25168 0.25258 Eigenvalues --- 0.25323 0.25479 0.26251 0.28954 0.29060 Eigenvalues --- 0.29207 0.29373 0.29402 0.29444 0.29579 Eigenvalues --- 0.29931 0.31065 0.31551 0.31552 0.31554 Eigenvalues --- 0.31832 0.31991 0.33000 0.33304 0.33410 Eigenvalues --- 0.33474 0.34689 0.34717 0.34761 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34823 0.35379 0.35805 Eigenvalues --- 0.35928 0.35934 0.35976 0.36006 0.36023 Eigenvalues --- 0.36030 0.36049 0.36060 0.36095 0.36109 Eigenvalues --- 0.36112 0.36139 0.36190 0.36436 0.36705 Eigenvalues --- 0.38853 0.41455 0.43148 0.44880 0.45619 Eigenvalues --- 0.45966 0.45969 0.45972 0.45972 0.45973 Eigenvalues --- 0.45974 0.45977 0.45996 0.47959 0.48255 Eigenvalues --- 0.50819 0.51245 0.51329 0.51369 0.51472 Eigenvalues --- 0.51570 0.53751 0.54072 0.54196 0.54980 Eigenvalues --- 0.55024 0.55198 0.56032 0.56289 0.56689 Eigenvalues --- 0.58341 0.58363 0.58491 0.91502 0.91505 Eigenvalues --- 0.91613 0.93228 0.97078 0.97494 0.97809 Eigenvalues --- 0.98016 2.47536 RFO step: Lambda=-2.42755642D-03 EMin= 2.11712028D-03 Quartic linear search produced a step of -0.03733. Iteration 1 RMS(Cart)= 0.13385897 RMS(Int)= 0.00242606 Iteration 2 RMS(Cart)= 0.00688536 RMS(Int)= 0.00004566 Iteration 3 RMS(Cart)= 0.00001687 RMS(Int)= 0.00004542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004542 ITry= 1 IFail=0 DXMaxC= 7.48D-01 DCOld= 1.00D+10 DXMaxT= 1.46D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75686 0.00037 -0.00000 0.00106 0.00105 2.75791 R2 1.91099 -0.00001 -0.00003 0.00059 0.00056 1.91155 R3 2.57616 0.00064 0.00002 0.00224 0.00227 2.57843 R4 2.91639 -0.00010 0.00003 -0.00082 -0.00079 2.91560 R5 2.90383 -0.00030 0.00008 -0.00273 -0.00265 2.90118 R6 2.06521 -0.00025 0.00002 -0.00094 -0.00093 2.06428 R7 2.32641 0.00022 -0.00000 0.00050 0.00049 2.32690 R8 2.55697 -0.00006 0.00000 -0.00013 -0.00012 2.55685 R9 3.49305 0.00025 -0.00002 0.00134 0.00132 3.49437 R10 2.06851 -0.00002 -0.00000 0.00001 0.00001 2.06852 R11 2.06932 -0.00010 0.00002 -0.00059 -0.00057 2.06875 R12 4.43172 -0.00035 -0.00004 -0.00126 -0.00130 4.43042 R13 2.76050 0.00019 0.00011 -0.00189 -0.00178 2.75873 R14 1.91203 -0.00005 -0.00002 0.00023 0.00021 1.91224 R15 2.58279 0.00020 0.00005 0.00102 0.00107 2.58386 R16 2.91967 0.00021 0.00010 -0.00194 -0.00183 2.91784 R17 2.90318 -0.00012 0.00000 -0.00060 -0.00060 2.90258 R18 2.06128 -0.00000 0.00000 -0.00005 -0.00005 2.06123 R19 2.32357 -0.00049 0.00001 -0.00043 -0.00042 2.32316 R20 2.57075 -0.00089 0.00005 -0.00216 -0.00212 2.56864 R21 3.50082 0.00021 -0.00002 0.00094 0.00092 3.50174 R22 2.06377 0.00019 -0.00000 0.00075 0.00075 2.06451 R23 2.07265 0.00006 0.00000 0.00021 0.00021 2.07286 R24 4.39015 -0.00005 0.00010 -0.00613 -0.00603 4.38412 R25 2.74697 -0.00030 0.00002 -0.00039 -0.00038 2.74659 R26 1.91205 -0.00015 -0.00002 0.00011 0.00009 1.91215 R27 2.58619 0.00035 0.00004 0.00142 0.00146 2.58765 R28 2.91536 -0.00071 -0.00008 0.00008 -0.00000 2.91536 R29 2.93435 0.00116 -0.00017 0.00352 0.00335 2.93770 R30 2.06682 0.00004 -0.00002 0.00056 0.00054 2.06736 R31 2.33576 -0.00116 -0.00006 0.00064 0.00059 2.33635 R32 2.54667 -0.00158 0.00006 -0.00349 -0.00343 2.54323 R33 2.82177 0.00133 0.00007 -0.00016 -0.00009 2.82168 R34 2.07274 -0.00008 0.00000 -0.00022 -0.00021 2.07253 R35 2.06990 0.00014 -0.00002 0.00076 0.00074 2.07064 R36 2.61844 -0.00061 0.00001 -0.00053 -0.00053 2.61791 R37 2.58991 0.00174 0.00006 0.00025 0.00029 2.59020 R38 2.55221 0.00004 0.00000 0.00017 0.00018 2.55240 R39 1.91274 0.00001 0.00001 0.00008 0.00009 1.91283 R40 2.61026 0.00107 0.00009 -0.00112 -0.00103 2.60923 R41 2.04092 0.00002 -0.00000 0.00007 0.00007 2.04099 R42 2.50611 -0.00020 -0.00002 -0.00019 -0.00020 2.50591 R43 2.04034 -0.00005 -0.00000 -0.00006 -0.00006 2.04027 R44 3.99722 0.00112 0.00014 0.00115 0.00129 3.99851 R45 2.75013 -0.00198 -0.00004 -0.00334 -0.00338 2.74675 R46 1.92632 -0.00006 -0.00005 0.00115 0.00110 1.92742 R47 2.58173 -0.00087 0.00003 0.00046 0.00050 2.58223 R48 2.91903 0.00024 0.00007 -0.00161 -0.00153 2.91749 R49 2.92474 -0.00130 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-0.01483 -1.62476 D200 0.48931 -0.00004 0.00047 -0.01459 -0.01413 0.47519 D201 2.61582 -0.00001 0.00044 -0.01386 -0.01343 2.60239 D202 1.51507 -0.00012 0.00039 -0.01687 -0.01648 1.49859 D203 -2.66888 -0.00009 0.00040 -0.01617 -0.01577 -2.68465 D204 -0.54237 -0.00006 0.00036 -0.01544 -0.01507 -0.55744 D205 -1.59576 0.00003 0.00048 -0.01286 -0.01238 -1.60815 D206 0.50465 0.00000 0.00049 -0.01299 -0.01250 0.49215 D207 2.62996 0.00006 0.00046 -0.01176 -0.01131 2.61865 D208 1.52073 -0.00016 0.00019 -0.01521 -0.01501 1.50571 D209 -2.66205 -0.00020 0.00020 -0.01533 -0.01513 -2.67718 D210 -0.53673 -0.00013 0.00016 -0.01410 -0.01394 -0.55067 D211 -1.61901 -0.00055 0.00023 -0.02925 -0.02901 -1.64802 D212 0.47606 -0.00064 0.00007 -0.02791 -0.02782 0.44824 D213 2.60663 -0.00054 0.00020 -0.02765 -0.02743 2.57920 D214 1.46766 0.00047 0.00081 -0.01852 -0.01773 1.44993 D215 -2.72046 0.00039 0.00065 -0.01717 -0.01653 -2.73700 D216 -0.58989 0.00049 0.00078 -0.01691 -0.01614 -0.60604 Item Value Threshold Converged? Maximum Force 0.004622 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.748084 0.001800 NO RMS Displacement 0.137358 0.001200 NO Predicted change in Energy=-1.518841D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:32:24 2025, MaxMem= 4026531840 cpu: 2.7 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.973227 3.605514 -0.736734 2 6 0 2.702355 3.624085 -1.453990 3 6 0 2.537090 4.981095 -2.169291 4 8 0 2.491268 6.030834 -1.527297 5 6 0 1.551622 3.405400 -0.461547 6 16 0 -0.078313 3.207111 -1.312025 7 1 0 4.015392 4.096283 0.146781 8 1 0 2.737785 2.806363 -2.177416 9 1 0 1.774515 2.513866 0.133145 10 1 0 1.506899 4.266310 0.213196 11 7 0 -2.285653 9.510282 0.570013 12 6 0 -1.850282 8.418987 1.436445 13 6 0 -0.682083 8.930472 2.306959 14 8 0 -0.903325 9.572860 3.331518 15 6 0 -1.595517 7.145724 0.615997 16 16 0 -1.109478 5.719154 1.694155 17 1 0 -1.638813 9.847748 -0.131187 18 1 0 -2.674531 8.244669 2.129250 19 1 0 -2.516589 6.917408 0.074666 20 1 0 -0.823993 7.323508 -0.143185 21 7 0 -3.241166 -3.607571 1.787935 22 6 0 -3.411534 -2.168671 1.673873 23 6 0 -3.733566 -1.699437 0.239940 24 8 0 -4.396592 -0.673446 0.049462 25 6 0 -2.131567 -1.477002 2.221553 26 6 0 -2.157712 0.014812 2.163615 27 7 0 -2.924367 0.809508 3.000191 28 6 0 -1.541436 0.892886 1.310419 29 6 0 -2.752612 2.100677 2.642849 30 7 0 -1.910252 2.186395 1.622287 31 1 0 -2.334954 -3.975832 2.046846 32 1 0 -4.278539 -1.871721 2.271330 33 1 0 -1.987967 -1.819898 3.253362 34 1 0 -1.265925 -1.821476 1.644807 35 1 0 -3.506080 0.488990 3.764048 36 1 0 -0.869103 0.687222 0.490563 37 1 0 -3.235798 2.929428 3.138210 38 7 0 -7.071669 0.653184 -0.168180 39 6 0 -7.366641 1.319586 -1.425803 40 6 0 -8.306894 0.517296 -2.350891 41 8 0 -8.884988 1.082998 -3.278600 42 6 0 -6.074248 1.633840 -2.215945 43 6 0 -5.173845 2.623106 -1.543723 44 7 0 -5.554110 3.909236 -1.194115 45 6 0 -3.867216 2.525478 -1.143731 46 6 0 -4.501296 4.530261 -0.617220 47 7 0 -3.451184 3.721725 -0.584734 48 1 0 -6.143223 0.258692 -0.017676 49 1 0 -7.912205 2.245088 -1.217641 50 1 0 -5.507797 0.710075 -2.373228 51 1 0 -6.380964 2.005329 -3.200096 52 1 0 -6.457560 4.335472 -1.355889 53 1 0 -3.213623 1.669870 -1.207472 54 1 0 -4.539447 5.543767 -0.247894 55 30 0 -1.564119 3.862988 0.378768 56 6 0 5.130710 3.145231 -1.293585 57 8 0 5.169916 2.633034 -2.413801 58 6 0 6.372620 3.320134 -0.435247 59 1 0 6.867519 4.261145 -0.703282 60 1 0 6.148275 3.345266 0.635220 61 1 0 7.066692 2.502695 -0.643092 62 7 0 2.483598 4.934992 -3.520471 63 1 0 2.485187 4.063025 -4.028863 64 1 0 2.330359 5.789705 -4.039991 65 6 0 -3.500252 10.125431 0.696139 66 8 0 -4.339351 9.783251 1.529405 67 6 0 -3.730160 11.286070 -0.257159 68 1 0 -3.433367 12.219882 0.234785 69 1 0 -3.159173 11.193278 -1.185710 70 1 0 -4.795443 11.349890 -0.489510 71 7 0 0.572074 8.715191 1.829110 72 1 0 0.753115 7.992843 1.146155 73 1 0 1.345002 8.962138 2.434505 74 6 0 -4.314019 -4.453725 1.698144 75 8 0 -5.441991 -4.030116 1.449620 76 6 0 -4.005962 -5.926758 1.887326 77 1 0 -3.808402 -6.383127 0.910233 78 1 0 -3.135127 -6.098087 2.526671 79 1 0 -4.879576 -6.418870 2.320126 80 7 0 -3.177288 -2.412980 -0.756375 81 1 0 -2.715754 -3.293619 -0.575142 82 1 0 -3.379680 -2.163361 -1.715437 83 6 0 -7.996862 0.648721 0.837404 84 8 0 -9.096509 1.190079 0.708108 85 6 0 -7.605719 -0.111361 2.090972 86 1 0 -8.002840 -1.131598 2.031373 87 1 0 -6.523564 -0.174223 2.222005 88 1 0 -8.054729 0.374728 2.960251 89 7 0 -8.383308 -0.808400 -2.110079 90 1 0 -7.904686 -1.226460 -1.325367 91 1 0 -8.961675 -1.389454 -2.701141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0530963 0.0296379 0.0227368 Leave Link 202 at Sat Jan 4 23:32:24 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7439.9799526326 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6974 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.14D-11 GePol: Maximum weight of points = 0.21396 GePol: Number of points with low weight = 488 GePol: Fraction of low-weight points (<1% of avg) = 7.00% GePol: Cavity surface area = 892.275 Ang**2 GePol: Cavity volume = 986.478 Ang**3 Leave Link 301 at Sat Jan 4 23:32:24 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26398 LenP2D= 80451. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.09D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 791 791 791 791 791 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:32:25 2025, MaxMem= 4026531840 cpu: 21.8 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:32:25 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.020806 -0.001530 0.001262 Rot= 1.000000 -0.000415 0.000215 -0.000817 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.38636009294 Leave Link 401 at Sat Jan 4 23:32:28 2025, MaxMem= 4026531840 cpu: 65.1 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 145910028. Iteration 1 A*A^-1 deviation from unit magnitude is 1.44D-14 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 5.18D-15 for 5532 5430. Iteration 1 A^-1*A deviation from unit magnitude is 1.31D-14 for 2888. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-14 for 4983 4962. E= -3298.61814026354 DIIS: error= 5.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.61814026354 IErMin= 1 ErrMin= 5.67D-03 ErrMax= 5.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-02 BMatP= 3.08D-02 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.760 Goal= None Shift= 0.000 GapD= 0.760 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.42D-04 MaxDP=2.22D-02 OVMax= 3.24D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.42D-04 CP: 9.99D-01 E= -3298.66851944239 Delta-E= -0.050379178860 Rises=F Damp=F DIIS: error= 6.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.66851944239 IErMin= 2 ErrMin= 6.76D-04 ErrMax= 6.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-04 BMatP= 3.08D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.76D-03 Coeff-Com: -0.575D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.571D-01 0.106D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.58D-05 MaxDP=5.35D-03 DE=-5.04D-02 OVMax= 6.76D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.90D-05 CP: 9.99D-01 1.08D+00 E= -3298.66866657289 Delta-E= -0.000147130495 Rises=F Damp=F DIIS: error= 9.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.66866657289 IErMin= 2 ErrMin= 6.76D-04 ErrMax= 9.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-04 BMatP= 4.45D-04 IDIUse=3 WtCom= 2.48D-01 WtEn= 7.52D-01 Coeff-Com: -0.425D-01 0.622D+00 0.420D+00 Coeff-En: 0.000D+00 0.396D+00 0.604D+00 Coeff: -0.105D-01 0.452D+00 0.558D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.39D-05 MaxDP=6.26D-03 DE=-1.47D-04 OVMax= 7.85D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.59D-05 CP: 9.99D-01 1.09D+00 2.82D-01 E= -3298.66895017958 Delta-E= -0.000283606689 Rises=F Damp=F DIIS: error= 7.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.66895017958 IErMin= 2 ErrMin= 6.76D-04 ErrMax= 7.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-04 BMatP= 4.45D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.11D-03 Coeff-Com: -0.130D-01 0.161D+00 0.394D+00 0.458D+00 Coeff-En: 0.000D+00 0.000D+00 0.348D+00 0.652D+00 Coeff: -0.129D-01 0.159D+00 0.394D+00 0.460D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=2.90D-03 DE=-2.84D-04 OVMax= 3.79D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.96D-06 CP: 9.99D-01 1.09D+00 5.75D-01 5.62D-01 E= -3298.66918109311 Delta-E= -0.000230913527 Rises=F Damp=F DIIS: error= 6.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.66918109311 IErMin= 5 ErrMin= 6.83D-05 ErrMax= 6.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-06 BMatP= 3.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-02 0.356D-01 0.190D+00 0.267D+00 0.511D+00 Coeff: -0.359D-02 0.356D-01 0.190D+00 0.267D+00 0.511D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=4.22D-04 DE=-2.31D-04 OVMax= 3.81D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 9.99D-01 1.09D+00 5.76D-01 6.10D-01 6.89D-01 E= -3298.66918627289 Delta-E= -0.000005179787 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.66918627289 IErMin= 6 ErrMin= 1.38D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 6.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-03-0.103D-01 0.180D-01 0.399D-01 0.204D+00 0.748D+00 Coeff: 0.407D-03-0.103D-01 0.180D-01 0.399D-01 0.204D+00 0.748D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.53D-07 MaxDP=8.70D-05 DE=-5.18D-06 OVMax= 1.10D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.78D-07 CP: 9.99D-01 1.09D+00 5.81D-01 6.19D-01 7.40D-01 CP: 7.87D-01 E= -3298.66918650679 Delta-E= -0.000000233897 Rises=F Damp=F DIIS: error= 7.33D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.66918650679 IErMin= 7 ErrMin= 7.33D-06 ErrMax= 7.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-08 BMatP= 2.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-03-0.761D-02 0.419D-03 0.881D-02 0.897D-01 0.424D+00 Coeff-Com: 0.484D+00 Coeff: 0.405D-03-0.761D-02 0.419D-03 0.881D-02 0.897D-01 0.424D+00 Coeff: 0.484D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=3.24D-05 DE=-2.34D-07 OVMax= 4.15D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.23D-07 CP: 9.99D-01 1.09D+00 5.81D-01 6.21D-01 7.47D-01 CP: 8.40D-01 6.80D-01 E= -3298.66918654666 Delta-E= -0.000000039872 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.66918654666 IErMin= 8 ErrMin= 2.62D-06 ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-09 BMatP= 5.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-03-0.279D-02-0.232D-02-0.724D-03 0.211D-01 0.131D+00 Coeff-Com: 0.274D+00 0.579D+00 Coeff: 0.170D-03-0.279D-02-0.232D-02-0.724D-03 0.211D-01 0.131D+00 Coeff: 0.274D+00 0.579D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=1.18D-05 DE=-3.99D-08 OVMax= 1.84D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.58D-08 CP: 9.99D-01 1.09D+00 5.81D-01 6.22D-01 7.52D-01 CP: 8.51D-01 7.46D-01 7.74D-01 E= -3298.66918655133 Delta-E= -0.000000004664 Rises=F Damp=F DIIS: error= 8.19D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.66918655133 IErMin= 9 ErrMin= 8.19D-07 ErrMax= 8.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-10 BMatP= 5.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-04-0.951D-04-0.139D-02-0.209D-02-0.531D-02-0.705D-02 Coeff-Com: 0.613D-01 0.325D+00 0.630D+00 Coeff: 0.180D-04-0.951D-04-0.139D-02-0.209D-02-0.531D-02-0.705D-02 Coeff: 0.613D-01 0.325D+00 0.630D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.35D-08 MaxDP=3.12D-06 DE=-4.66D-09 OVMax= 6.73D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 9.99D-01 1.09D+00 5.82D-01 6.22D-01 7.53D-01 CP: 8.56D-01 7.68D-01 8.62D-01 7.63D-01 E= -3298.66918655200 Delta-E= -0.000000000673 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.66918655200 IErMin=10 ErrMin= 2.05D-07 ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-11 BMatP= 8.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-05 0.183D-03-0.524D-03-0.102D-02-0.452D-02-0.146D-01 Coeff-Com: 0.757D-02 0.114D+00 0.316D+00 0.583D+00 Coeff: -0.440D-05 0.183D-03-0.524D-03-0.102D-02-0.452D-02-0.146D-01 Coeff: 0.757D-02 0.114D+00 0.316D+00 0.583D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.09D-06 DE=-6.73D-10 OVMax= 1.60D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.48D-09 CP: 9.99D-01 1.09D+00 5.82D-01 6.22D-01 7.53D-01 CP: 8.56D-01 7.76D-01 8.80D-01 7.96D-01 6.76D-01 E= -3298.66918655227 Delta-E= -0.000000000275 Rises=F Damp=F DIIS: error= 6.20D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.66918655227 IErMin=11 ErrMin= 6.20D-08 ErrMax= 6.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-12 BMatP= 6.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-05 0.110D-03-0.131D-03-0.325D-03-0.186D-02-0.712D-02 Coeff-Com: -0.267D-02 0.254D-01 0.100D+00 0.316D+00 0.570D+00 Coeff: -0.441D-05 0.110D-03-0.131D-03-0.325D-03-0.186D-02-0.712D-02 Coeff: -0.267D-02 0.254D-01 0.100D+00 0.316D+00 0.570D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.26D-09 MaxDP=3.35D-07 DE=-2.75D-10 OVMax= 5.19D-07 Error on total polarization charges = 0.01286 SCF Done: E(RB3LYP) = -3298.66918655 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0283 KE= 3.207795445057D+03 PE=-2.264850062014D+04 EE= 8.702056035900D+03 Leave Link 502 at Sat Jan 4 23:33:46 2025, MaxMem= 4026531840 cpu: 1776.9 elap: 78.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:33:47 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= 42778 NPrTT= 267116 LenC2= 26398 LenP2D= 80451. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 307 Leave Link 701 at Sat Jan 4 23:33:50 2025, MaxMem= 4026531840 cpu: 71.2 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:33:50 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:34:01 2025, MaxMem= 4026531840 cpu: 282.4 elap: 11.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 9.42271667D-01-8.53102082D+00 4.52588199D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000636523 -0.000383283 -0.000854601 2 6 -0.001449020 -0.000164068 0.000500031 3 6 0.000154423 -0.000171556 0.000107422 4 8 -0.000374606 0.000569006 0.000120812 5 6 0.000581598 -0.000200442 0.000320089 6 16 -0.000429071 0.000084087 0.000488588 7 1 0.000168533 0.000632721 -0.000437219 8 1 0.000418792 0.000340947 -0.000027161 9 1 -0.000073019 -0.000065516 -0.000233382 10 1 -0.000081060 -0.000232775 0.000082580 11 7 -0.001142808 0.000612042 0.000007272 12 6 -0.000105492 -0.000098345 0.000078291 13 6 -0.000012575 -0.001623511 0.000899190 14 8 0.000248131 0.000495330 -0.000588607 15 6 0.001040957 0.000403022 -0.000780717 16 16 -0.002514466 -0.000681145 0.001289209 17 1 -0.000158850 0.000168474 0.000102305 18 1 -0.000344075 -0.000084477 -0.000143740 19 1 -0.000225752 -0.000163746 0.000133284 20 1 -0.000096192 -0.000049832 -0.000155202 21 7 -0.000646926 -0.000580943 -0.001596264 22 6 -0.000691834 0.000211664 0.000745725 23 6 0.001105015 0.001934962 0.000430599 24 8 -0.001181081 -0.001536527 0.000568292 25 6 -0.000067401 0.000209900 -0.000744052 26 6 -0.001692108 -0.000479916 -0.000494106 27 7 0.000535328 -0.000271542 0.000280540 28 6 0.001470057 0.000174482 0.001219052 29 6 0.001057941 0.000203974 0.000692303 30 7 -0.001006810 0.000800628 -0.000743208 31 1 -0.000371796 -0.000023246 0.000258550 32 1 0.000171380 0.000433740 0.000092875 33 1 -0.000126195 0.000063996 0.000080353 34 1 -0.000142672 -0.000014924 0.000099179 35 1 0.000066453 -0.000030326 0.000028112 36 1 0.000206416 0.000071184 0.000185779 37 1 0.000104812 -0.000019775 0.000058170 38 7 0.000588652 0.001565417 0.000042622 39 6 0.000096880 -0.002449171 -0.000692147 40 6 0.000946842 0.000139753 -0.000912363 41 8 -0.000608110 -0.000044789 -0.000021778 42 6 -0.000130904 0.002460445 0.001894001 43 6 -0.000687133 -0.000586134 0.000612178 44 7 -0.000169057 0.000472664 -0.000662177 45 6 0.000208217 0.000973414 -0.001569092 46 6 0.001064649 0.000451717 -0.001664628 47 7 -0.000768431 -0.001604127 0.003520533 48 1 -0.000778413 -0.000819212 -0.000024810 49 1 0.000470701 -0.000095964 0.000696571 50 1 -0.000063756 0.000174638 -0.000063857 51 1 0.000018038 -0.000274276 -0.000227531 52 1 -0.000100212 -0.000138891 -0.000049414 53 1 0.000279647 -0.000005727 -0.000260841 54 1 0.000175581 -0.000006223 -0.000041086 55 30 0.001090982 -0.000271751 -0.002517811 56 6 -0.000190578 -0.000117361 0.000817934 57 8 -0.000024873 0.000085450 -0.000183083 58 6 -0.000007522 -0.000158280 -0.000063220 59 1 0.000065523 -0.000037492 -0.000099351 60 1 0.000015362 0.000101555 -0.000049254 61 1 -0.000021257 0.000003381 0.000065327 62 7 0.000048311 0.000087145 0.000303887 63 1 -0.000039544 -0.000094701 -0.000023125 64 1 0.000302764 0.000044433 -0.000120464 65 6 0.001225536 -0.000131983 -0.000890600 66 8 -0.000144821 -0.000095310 0.000367850 67 6 -0.000102418 -0.000058487 0.000029627 68 1 -0.000111919 0.000074638 0.000010864 69 1 -0.000006592 0.000058273 0.000094214 70 1 0.000018676 -0.000006501 -0.000059571 71 7 0.000850881 0.000714199 0.000158244 72 1 -0.000010023 -0.000314940 0.000212074 73 1 0.000372420 0.000447575 -0.000123258 74 6 0.001089246 0.000141589 0.001102174 75 8 -0.000276974 0.000239088 -0.000422419 76 6 -0.000140099 0.000003683 -0.000147955 77 1 -0.000068021 -0.000078014 -0.000004142 78 1 0.000012355 -0.000068920 -0.000107512 79 1 0.000051970 0.000001729 0.000037687 80 7 -0.000473754 -0.000716042 -0.000440563 81 1 -0.000083173 -0.000034068 -0.000071063 82 1 0.000261183 0.000058414 -0.000142036 83 6 0.000767914 -0.000426317 -0.000360486 84 8 -0.000767316 -0.000004413 0.000320986 85 6 0.000315321 0.000817798 0.000028768 86 1 -0.000067979 0.000000381 -0.000042064 87 1 0.001255663 -0.000234664 -0.000008963 88 1 0.000015454 0.000026608 -0.000045258 89 7 -0.000367828 -0.000332213 -0.000276685 90 1 -0.000284533 -0.000241785 -0.000156177 91 1 -0.000146078 -0.000230493 0.000158900 ------------------------------------------------------------------- Cartesian Forces: Max 0.003520533 RMS 0.000658882 Leave Link 716 at Sat Jan 4 23:34:01 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 0.005129207 RMS 0.000897351 Search for a local minimum. Step number 16 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .89735D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -1.65D-03 DEPred=-1.52D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-01 DXNew= 2.4529D+00 1.4940D+00 Trust test= 1.09D+00 RLast= 4.98D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00110 0.00232 0.00295 0.00308 0.00327 Eigenvalues --- 0.00365 0.00382 0.00386 0.00418 0.00436 Eigenvalues --- 0.00462 0.00487 0.00498 0.00507 0.00605 Eigenvalues --- 0.00650 0.00660 0.00660 0.00663 0.00820 Eigenvalues --- 0.01131 0.01172 0.01204 0.01237 0.01282 Eigenvalues --- 0.01332 0.01351 0.01373 0.01388 0.01402 Eigenvalues --- 0.01419 0.01424 0.01452 0.01496 0.01554 Eigenvalues --- 0.01741 0.01790 0.01952 0.02055 0.02120 Eigenvalues --- 0.02131 0.02139 0.02185 0.02284 0.02327 Eigenvalues --- 0.02350 0.02353 0.02381 0.02386 0.02405 Eigenvalues --- 0.02476 0.02484 0.02493 0.02550 0.02552 Eigenvalues --- 0.02554 0.02653 0.02804 0.02830 0.03059 Eigenvalues --- 0.03238 0.03798 0.03965 0.04211 0.04453 Eigenvalues --- 0.04662 0.04708 0.04721 0.04785 0.04952 Eigenvalues --- 0.05049 0.05058 0.05380 0.05440 0.05849 Eigenvalues --- 0.05912 0.05939 0.06061 0.06323 0.06387 Eigenvalues --- 0.06603 0.06827 0.06956 0.07036 0.07046 Eigenvalues --- 0.07056 0.07077 0.07527 0.07540 0.07543 Eigenvalues --- 0.07545 0.09280 0.09577 0.09652 0.10565 Eigenvalues --- 0.11146 0.11159 0.11844 0.11873 0.12253 Eigenvalues --- 0.13036 0.13086 0.13414 0.13793 0.13811 Eigenvalues --- 0.14778 0.15544 0.15793 0.15865 0.15917 Eigenvalues --- 0.15938 0.15980 0.15990 0.15995 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16006 0.16015 0.16045 0.16081 0.16349 Eigenvalues --- 0.16751 0.16996 0.17244 0.17722 0.17846 Eigenvalues --- 0.18247 0.18805 0.19041 0.19654 0.20537 Eigenvalues --- 0.21612 0.21958 0.21978 0.22021 0.22068 Eigenvalues --- 0.22091 0.22166 0.22666 0.22740 0.23122 Eigenvalues --- 0.23428 0.23613 0.23711 0.24509 0.24784 Eigenvalues --- 0.24886 0.24925 0.24940 0.24969 0.24978 Eigenvalues --- 0.24990 0.24996 0.24997 0.24999 0.25000 Eigenvalues --- 0.25011 0.25060 0.25153 0.25255 0.25265 Eigenvalues --- 0.25399 0.25482 0.25757 0.28953 0.29075 Eigenvalues --- 0.29219 0.29371 0.29403 0.29475 0.29677 Eigenvalues --- 0.29817 0.31013 0.31551 0.31553 0.31555 Eigenvalues --- 0.31787 0.32006 0.33022 0.33302 0.33395 Eigenvalues --- 0.33488 0.34701 0.34756 0.34771 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34826 0.35328 0.35763 Eigenvalues --- 0.35929 0.35956 0.35973 0.36006 0.36024 Eigenvalues --- 0.36030 0.36048 0.36061 0.36094 0.36107 Eigenvalues --- 0.36112 0.36139 0.36190 0.36443 0.36650 Eigenvalues --- 0.38406 0.41551 0.42953 0.44914 0.45517 Eigenvalues --- 0.45960 0.45968 0.45972 0.45973 0.45973 Eigenvalues --- 0.45974 0.45975 0.45992 0.47935 0.48230 Eigenvalues --- 0.50820 0.51245 0.51329 0.51369 0.51471 Eigenvalues --- 0.51576 0.53959 0.54081 0.54226 0.54986 Eigenvalues --- 0.55031 0.55150 0.56037 0.56299 0.57187 Eigenvalues --- 0.58332 0.58397 0.58557 0.91501 0.91504 Eigenvalues --- 0.91550 0.93070 0.97068 0.97485 0.97816 Eigenvalues --- 0.97930 2.57045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 RFO step: Lambda=-2.94589105D-03. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -1.65D-03 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3225388686D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 8.48D-03 Info= 0 Equed=N FErr= 2.75D-14 BErr= 6.52D-17 Old DIIS coefficients: 3.00597 -2.00597 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.31468523 RMS(Int)= 0.01984696 Iteration 2 RMS(Cart)= 0.18100535 RMS(Int)= 0.00506952 Iteration 3 RMS(Cart)= 0.01241624 RMS(Int)= 0.00025490 Iteration 4 RMS(Cart)= 0.00005855 RMS(Int)= 0.00025394 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025394 ITry= 1 IFail=0 DXMaxC= 2.59D+00 DCOld= 1.00D+10 DXMaxT= 1.49D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75791 0.00015 0.00211 0.00062 0.00273 2.76064 R2 1.91155 -0.00007 0.00112 -0.00017 0.00095 1.91250 R3 2.57843 -0.00029 0.00453 0.00061 0.00514 2.58356 R4 2.91560 0.00020 -0.00158 0.00055 -0.00104 2.91456 R5 2.90118 -0.00014 -0.00530 -0.00108 -0.00639 2.89479 R6 2.06428 -0.00022 -0.00186 -0.00107 -0.00292 2.06136 R7 2.32690 0.00056 0.00099 0.00094 0.00193 2.32883 R8 2.55685 -0.00017 -0.00025 -0.00020 -0.00044 2.55640 R9 3.49437 0.00022 0.00263 0.00105 0.00368 3.49804 R10 2.06852 -0.00009 0.00002 -0.00048 -0.00046 2.06806 R11 2.06875 -0.00013 -0.00115 -0.00087 -0.00202 2.06673 R12 4.43042 -0.00078 -0.00260 -0.00972 -0.01231 4.41811 R13 2.75873 0.00080 -0.00356 0.00220 -0.00135 2.75737 R14 1.91224 -0.00012 0.00042 -0.00044 -0.00001 1.91223 R15 2.58386 -0.00089 0.00214 -0.00089 0.00125 2.58512 R16 2.91784 0.00131 -0.00366 0.00481 0.00115 2.91899 R17 2.90258 0.00011 -0.00120 0.00137 0.00017 2.90276 R18 2.06123 0.00018 -0.00010 0.00051 0.00041 2.06165 R19 2.32316 -0.00028 -0.00083 -0.00035 -0.00119 2.32197 R20 2.56864 0.00090 -0.00423 0.00385 -0.00038 2.56825 R21 3.50174 0.00033 0.00183 0.00120 0.00303 3.50477 R22 2.06451 0.00016 0.00149 0.00030 0.00179 2.06631 R23 2.07286 0.00003 0.00042 -0.00012 0.00030 2.07316 R24 4.38412 -0.00016 -0.01205 -0.00858 -0.02063 4.36349 R25 2.74659 0.00025 -0.00075 0.00146 0.00071 2.74730 R26 1.91215 -0.00026 0.00019 -0.00074 -0.00055 1.91160 R27 2.58765 -0.00071 0.00291 -0.00039 0.00252 2.59017 R28 2.91536 -0.00034 -0.00001 -0.00235 -0.00236 2.91300 R29 2.93770 0.00090 0.00671 -0.00019 0.00652 2.94423 R30 2.06736 0.00003 0.00108 0.00022 0.00129 2.06865 R31 2.33635 -0.00073 0.00118 -0.00085 0.00033 2.33668 R32 2.54323 0.00073 -0.00687 0.00217 -0.00470 2.53854 R33 2.82168 -0.00028 -0.00019 0.00013 -0.00006 2.82162 R34 2.07253 0.00004 -0.00042 0.00003 -0.00040 2.07213 R35 2.07064 -0.00016 0.00148 -0.00078 0.00070 2.07134 R36 2.61791 -0.00083 -0.00106 -0.00014 -0.00122 2.61669 R37 2.59020 0.00142 0.00059 0.00007 0.00065 2.59085 R38 2.55240 -0.00044 0.00037 0.00071 0.00108 2.55348 R39 1.91283 -0.00001 0.00017 -0.00026 -0.00009 1.91274 R40 2.60923 0.00038 -0.00207 0.00046 -0.00160 2.60763 R41 2.04099 -0.00003 0.00013 -0.00010 0.00004 2.04102 R42 2.50591 0.00004 -0.00040 0.00021 -0.00017 2.50574 R43 2.04027 -0.00004 -0.00013 -0.00006 -0.00018 2.04009 R44 3.99851 0.00016 0.00258 -0.00174 0.00083 3.99934 R45 2.74675 -0.00022 -0.00677 -0.00027 -0.00704 2.73971 R46 1.92742 -0.00039 0.00220 -0.00006 0.00214 1.92955 R47 2.58223 -0.00110 0.00099 -0.00016 0.00083 2.58306 R48 2.91749 0.00137 -0.00307 0.00585 0.00278 2.92027 R49 2.92350 -0.00137 -0.00247 0.00089 -0.00159 2.92191 R50 2.06796 -0.00018 -0.00031 -0.00091 -0.00122 2.06674 R51 2.32586 0.00028 0.00066 0.00051 0.00117 2.32703 R52 2.55029 0.00079 -0.00524 0.00296 -0.00227 2.54802 R53 2.82908 -0.00092 -0.00030 -0.00104 -0.00134 2.82773 R54 2.06918 -0.00017 -0.00018 -0.00091 -0.00109 2.06810 R55 2.07064 0.00011 -0.00047 -0.00010 -0.00057 2.07006 R56 2.61913 0.00068 0.00313 -0.00041 0.00270 2.62184 R57 2.58886 -0.00148 -0.00150 0.00187 0.00038 2.58923 R58 2.55421 0.00136 -0.00044 -0.00057 -0.00103 2.55318 R59 1.91233 0.00004 0.00021 -0.00013 0.00008 1.91241 R60 2.61614 -0.00137 -0.00047 0.00058 0.00013 2.61627 R61 2.03820 0.00019 -0.00153 0.00057 -0.00096 2.03724 R62 2.50524 -0.00022 0.00046 -0.00050 -0.00003 2.50520 R63 2.03972 -0.00003 0.00045 0.00002 0.00046 2.04019 R64 4.01286 -0.00120 -0.00707 0.00090 -0.00618 4.00668 R65 2.32887 0.00013 0.00066 -0.00079 -0.00013 2.32873 R66 2.87193 -0.00006 0.00218 -0.00036 0.00182 2.87375 R67 2.07205 0.00002 0.00030 -0.00015 0.00015 2.07220 R68 2.06738 -0.00005 -0.00035 -0.00028 -0.00063 2.06676 R69 2.06417 -0.00003 0.00060 -0.00000 0.00060 2.06476 R70 1.90740 0.00009 0.00022 0.00031 0.00053 1.90793 R71 1.91219 0.00005 0.00061 0.00009 0.00069 1.91288 R72 2.32636 0.00037 0.00145 -0.00039 0.00106 2.32742 R73 2.87134 0.00004 0.00153 -0.00018 0.00135 2.87269 R74 2.07190 0.00004 0.00026 -0.00012 0.00014 2.07204 R75 2.06737 -0.00009 -0.00046 -0.00036 -0.00082 2.06655 R76 2.06395 -0.00000 0.00061 0.00008 0.00069 2.06464 R77 1.90946 0.00008 -0.00012 0.00033 0.00021 1.90967 R78 1.91311 0.00032 0.00019 0.00079 0.00098 1.91410 R79 2.32485 0.00042 0.00064 -0.00041 0.00023 2.32508 R80 2.86623 0.00008 0.00151 -0.00002 0.00149 2.86772 R81 2.07183 0.00002 0.00030 -0.00018 0.00012 2.07194 R82 2.06704 -0.00004 -0.00015 -0.00023 -0.00038 2.06666 R83 2.06378 -0.00003 0.00058 -0.00000 0.00057 2.06435 R84 1.90982 -0.00002 0.00035 0.00005 0.00040 1.91022 R85 1.91140 0.00010 0.00008 0.00010 0.00018 1.91158 R86 2.32905 0.00065 0.00189 0.00026 0.00215 2.33120 R87 2.86725 0.00004 0.00148 -0.00082 0.00067 2.86792 R88 2.07194 0.00003 -0.00108 0.00004 -0.00104 2.07090 R89 2.06334 0.00126 -0.00132 0.00100 -0.00032 2.06302 R90 2.06451 -0.00003 0.00131 0.00012 0.00142 2.06594 R91 1.90818 -0.00015 0.00008 -0.00041 -0.00033 1.90785 R92 1.90992 0.00012 0.00030 0.00000 0.00030 1.91022 A1 2.04810 -0.00011 -0.00871 -0.00178 -0.01109 2.03700 A2 2.14413 0.00013 0.00537 0.00052 0.00527 2.14940 A3 2.07689 -0.00003 -0.00349 -0.00044 -0.00459 2.07230 A4 1.90956 -0.00071 -0.00569 -0.00628 -0.01185 1.89771 A5 1.91048 0.00091 0.01644 0.00859 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-0.03688 -0.05405 -0.09094 -2.74481 D49 0.56705 0.00017 -0.05845 0.00450 -0.05396 0.51309 D50 -0.52989 -0.00038 -0.04358 -0.05269 -0.09626 -0.62615 D51 2.69104 0.00032 -0.06515 0.00585 -0.05929 2.63174 D52 -3.09977 0.00024 0.02227 0.01911 0.04140 -3.05837 D53 -0.98457 0.00009 0.02908 0.01438 0.04346 -0.94111 D54 1.03651 0.00006 0.02993 0.01463 0.04455 1.08106 D55 1.01367 0.00031 0.01676 0.01813 0.03489 1.04856 D56 3.12886 0.00015 0.02356 0.01340 0.03696 -3.11737 D57 -1.13325 0.00013 0.02441 0.01364 0.03805 -1.09520 D58 -1.07390 -0.00003 0.02778 0.01259 0.04038 -1.03352 D59 1.04129 -0.00019 0.03459 0.00785 0.04244 1.08374 D60 3.06238 -0.00021 0.03544 0.00810 0.04353 3.10591 D61 -0.37324 -0.00063 0.00487 -0.05512 -0.04993 -0.42317 D62 -3.03664 -0.00076 0.07790 -0.05363 0.02397 -3.01267 D63 2.84972 0.00007 -0.01723 0.00486 -0.01207 2.83765 D64 0.18632 -0.00006 0.05579 0.00636 0.06183 0.24815 D65 2.78689 0.00054 0.07843 0.12402 0.20244 2.98933 D66 0.70291 0.00038 0.07417 0.12507 0.19924 0.90216 D67 -1.34393 0.00056 0.07166 0.12683 0.19850 -1.14543 D68 1.38169 -0.00184 -0.15282 -0.07430 -0.22700 1.15470 D69 -2.70569 0.00087 -0.14941 -0.07022 -0.22021 -2.92590 D70 -0.85249 -0.00305 -0.17020 -0.07629 -0.24602 -1.09852 D71 2.01147 0.00080 0.07243 0.00590 0.07822 2.08968 D72 -0.15764 -0.00043 0.07613 0.01312 0.08913 -0.06851 D73 -2.24000 -0.00004 0.07791 0.01031 0.08810 -2.15190 D74 -1.25836 0.00056 -0.00183 -0.01925 -0.02095 -1.27931 D75 2.85573 -0.00066 0.00187 -0.01202 -0.01003 2.84569 D76 0.77337 -0.00028 0.00364 -0.01483 -0.01107 0.76230 D77 0.06665 0.00019 0.02715 0.01597 0.04312 0.10977 D78 -3.10212 0.00001 0.02184 0.00566 0.02749 -3.07463 D79 3.07933 -0.00003 -0.04771 -0.00922 -0.05692 3.02242 D80 -0.08944 -0.00021 -0.05302 -0.01952 -0.07255 -0.16199 D81 2.64355 -0.00111 0.08675 -0.07312 0.01361 2.65716 D82 -0.57532 -0.00017 -0.01468 0.02212 0.00747 -0.56785 D83 -1.49828 -0.00054 0.07816 -0.07636 0.00178 -1.49649 D84 1.56604 0.00040 -0.02327 0.01888 -0.00436 1.56168 D85 0.57585 -0.00079 0.08415 -0.07738 0.00675 0.58259 D86 -2.64302 0.00014 -0.01727 0.01786 0.00060 -2.64242 D87 3.13738 -0.00032 0.02087 -0.00984 0.01105 -3.13476 D88 -0.99379 -0.00057 0.02057 -0.01073 0.00983 -0.98396 D89 1.02540 -0.00046 0.00951 -0.00904 0.00050 1.02590 D90 0.94620 -0.00018 0.02143 -0.00050 0.02093 0.96712 D91 3.09822 -0.00044 0.02113 -0.00139 0.01970 3.11792 D92 -1.16578 -0.00032 0.01007 0.00030 0.01038 -1.15541 D93 -1.07720 -0.00008 0.01571 -0.00323 0.01247 -1.06473 D94 1.07482 -0.00034 0.01541 -0.00413 0.01125 1.08607 D95 3.09400 -0.00023 0.00435 -0.00244 0.00192 3.09593 D96 0.18181 -0.00039 0.01038 -0.03288 -0.02251 0.15930 D97 3.10970 -0.00024 0.02344 -0.02801 -0.00457 3.10513 D98 -3.03935 0.00052 -0.09408 0.06505 -0.02903 -3.06839 D99 -0.11147 0.00067 -0.08102 0.06992 -0.01110 -0.12256 D100 1.27369 -0.00156 0.02244 0.01980 0.04221 1.31590 D101 -1.81013 -0.00141 0.02071 0.00472 0.02540 -1.78474 D102 -0.84909 -0.00059 0.02472 0.01876 0.04348 -0.80561 D103 2.35027 -0.00044 0.02300 0.00368 0.02667 2.37694 D104 -2.88731 -0.00077 0.03117 0.01695 0.04817 -2.83914 D105 0.31205 -0.00062 0.02945 0.00187 0.03135 0.34340 D106 -3.09903 0.00145 -0.05257 0.02314 -0.02944 -3.12847 D107 0.05991 0.00043 -0.01268 0.00729 -0.00544 0.05447 D108 -0.00253 0.00137 -0.05123 0.03485 -0.01636 -0.01889 D109 -3.12678 0.00035 -0.01134 0.01901 0.00764 -3.11913 D110 3.10082 -0.00184 0.06652 -0.04185 0.02465 3.12547 D111 -0.02862 -0.00015 -0.00061 0.00239 0.00171 -0.02691 D112 0.00877 -0.00167 0.06505 -0.05483 0.01018 0.01895 D113 -3.12067 0.00003 -0.00208 -0.01059 -0.01276 -3.13343 D114 -0.00486 -0.00058 0.01905 -0.00191 0.01715 0.01229 D115 -3.13733 -0.00075 0.03328 -0.01755 0.01570 -3.12162 D116 3.11964 0.00042 -0.02025 0.01370 -0.00657 3.11307 D117 -0.01283 0.00025 -0.00602 -0.00194 -0.00802 -0.02084 D118 -0.01182 0.00136 -0.05498 0.05474 -0.00020 -0.01202 D119 -2.91032 0.00206 -0.05695 0.04481 -0.01230 -2.92262 D120 3.11876 -0.00017 0.00596 0.01462 0.02059 3.13935 D121 0.22026 0.00053 0.00399 0.00469 0.00849 0.22875 D122 0.01013 -0.00046 0.02147 -0.03188 -0.01042 -0.00029 D123 2.89921 -0.00057 0.03065 -0.02393 0.00657 2.90579 D124 -3.14085 -0.00028 0.00684 -0.01580 -0.00893 3.13341 D125 -0.25176 -0.00039 0.01603 -0.00785 0.00806 -0.24370 D126 -0.21256 -0.00157 -0.03466 -0.02327 -0.05808 -0.27064 D127 -2.53082 -0.00233 -0.04804 -0.02440 -0.07233 -2.60315 D128 1.61186 -0.00244 -0.03195 -0.00910 -0.04106 1.57079 D129 -3.05927 -0.00106 -0.04159 -0.03362 -0.07533 -3.13460 D130 0.90566 -0.00182 -0.05497 -0.03476 -0.08958 0.81608 D131 -1.23485 -0.00192 -0.03889 -0.01945 -0.05831 -1.29317 D132 1.88177 -0.00027 -0.07394 -0.02283 -0.09676 1.78501 D133 -0.25395 -0.00113 -0.06259 -0.02982 -0.09237 -0.34632 D134 -2.37497 0.00057 -0.07613 -0.01693 -0.09313 -2.46810 D135 -1.34754 -0.00073 -0.08194 -0.01585 -0.09777 -1.44531 D136 2.79992 -0.00159 -0.07059 -0.02285 -0.09338 2.70654 D137 0.67891 0.00010 -0.08413 -0.00996 -0.09414 0.58477 D138 0.01117 0.00067 -0.00900 0.00172 -0.00739 0.00379 D139 3.10949 0.00116 0.01269 0.00448 0.01730 3.12679 D140 3.06407 0.00024 -0.01768 0.00906 -0.00875 3.05531 D141 -0.12080 0.00073 0.00401 0.01182 0.01594 -0.10486 D142 2.83861 0.00145 0.07022 -0.01382 0.05639 2.89500 D143 -0.35845 0.00182 0.03208 0.02658 0.05865 -0.29980 D144 -1.27574 -0.00177 0.06586 -0.00678 0.05909 -1.21665 D145 1.81038 -0.00140 0.02772 0.03361 0.06136 1.87174 D146 0.76713 -0.00025 0.05780 -0.01059 0.04719 0.81433 D147 -2.42993 0.00012 0.01966 0.02980 0.04946 -2.38047 D148 -1.13807 0.00175 0.10331 -0.00766 0.09572 -1.04235 D149 0.97869 0.00039 0.12259 -0.00754 0.11508 1.09377 D150 3.00950 0.00048 0.12225 -0.00614 0.11602 3.12553 D151 2.95157 0.00047 0.11728 -0.01881 0.09856 3.05012 D152 -1.21486 -0.00088 0.13655 -0.01869 0.11792 -1.09694 D153 0.81595 -0.00079 0.13621 -0.01729 0.11886 0.93481 D154 0.97212 -0.00005 0.12892 -0.02264 0.10632 1.07845 D155 3.08888 -0.00140 0.14820 -0.02251 0.12568 -3.06862 D156 -1.16349 -0.00131 0.14786 -0.02111 0.12662 -1.03686 D157 0.07822 -0.00013 0.06895 -0.02182 0.04708 0.12530 D158 -3.10995 -0.00035 0.01560 -0.04406 -0.02840 -3.13835 D159 -3.12137 0.00029 0.02907 0.02057 0.04958 -3.07179 D160 -0.02636 0.00007 -0.02428 -0.00167 -0.02590 -0.05226 D161 -1.01581 -0.00358 -0.08928 -0.02003 -0.10936 -1.12518 D162 2.13052 -0.00372 -0.09210 -0.00654 -0.09858 2.03193 D163 3.13700 -0.00106 -0.10620 -0.01913 -0.12538 3.01162 D164 0.00015 -0.00120 -0.10902 -0.00564 -0.11461 -0.11446 D165 1.08830 -0.00120 -0.11855 -0.02074 -0.13935 0.94895 D166 -2.04855 -0.00134 -0.12137 -0.00725 -0.12857 -2.17712 D167 -3.13465 -0.00020 0.03863 -0.02324 0.01529 -3.11936 D168 -0.01626 -0.00031 0.00507 -0.00408 0.00104 -0.01522 D169 0.00325 -0.00009 0.04087 -0.03373 0.00706 0.01031 D170 3.12164 -0.00021 0.00730 -0.01457 -0.00719 3.11445 D171 3.12163 0.00134 -0.03076 0.03528 0.00446 3.12608 D172 -0.04109 -0.00000 -0.01168 -0.00070 -0.01219 -0.05328 D173 -0.01591 0.00122 -0.03313 0.04684 0.01384 -0.00207 D174 3.10456 -0.00013 -0.01405 0.01087 -0.00280 3.10176 D175 0.01111 -0.00113 -0.03495 0.00840 -0.02647 -0.01536 D176 -3.13412 0.00030 -0.02804 0.01526 -0.01240 3.13666 D177 -3.10779 -0.00101 -0.00213 -0.01029 -0.01250 -3.12029 D178 0.03016 0.00042 0.00478 -0.00343 0.00157 0.03172 D179 0.02278 -0.00189 0.01316 -0.04280 -0.02978 -0.00699 D180 3.00013 -0.00131 0.02883 -0.03205 -0.00206 2.99806 D181 -3.09925 -0.00065 -0.00447 -0.00948 -0.01429 -3.11354 D182 -0.12191 -0.00006 0.01120 0.00127 0.01343 -0.10848 D183 -0.02052 0.00184 0.01350 0.02057 0.03417 0.01365 D184 -2.97014 0.00195 -0.01319 0.00605 -0.00619 -2.97632 D185 3.12485 0.00036 0.00633 0.01344 0.01964 -3.13870 D186 0.17523 0.00047 -0.02036 -0.00108 -0.02072 0.15451 D187 1.00213 -0.00088 -0.00573 0.03392 0.02837 1.03050 D188 -2.90794 -0.00030 0.02028 0.03486 0.05514 -2.85280 D189 -0.90431 -0.00283 -0.01710 0.01964 0.00255 -0.90176 D190 -2.35377 -0.00061 0.02093 0.04899 0.06997 -2.28380 D191 0.01934 -0.00003 0.04694 0.04993 0.09674 0.11608 D192 2.02297 -0.00256 0.00956 0.03471 0.04415 2.06712 D193 -1.63335 -0.00010 -0.03740 -0.01383 -0.05121 -1.68456 D194 0.46722 -0.00010 -0.03665 -0.01341 -0.05004 0.41718 D195 2.59394 -0.00005 -0.03430 -0.01376 -0.04804 2.54590 D196 1.50021 -0.00011 -0.03208 -0.01447 -0.04656 1.45364 D197 -2.68241 -0.00011 -0.03133 -0.01405 -0.04539 -2.72780 D198 -0.55569 -0.00007 -0.02897 -0.01440 -0.04339 -0.59908 D199 -1.62476 -0.00010 -0.02967 -0.01331 -0.04298 -1.66774 D200 0.47519 -0.00007 -0.02825 -0.01239 -0.04064 0.43454 D201 2.60239 -0.00007 -0.02686 -0.01352 -0.04038 2.56201 D202 1.49859 -0.00009 -0.03295 -0.01113 -0.04408 1.45451 D203 -2.68465 -0.00005 -0.03154 -0.01020 -0.04174 -2.72639 D204 -0.55744 -0.00006 -0.03014 -0.01134 -0.04148 -0.59892 D205 -1.60815 0.00001 -0.02476 -0.00606 -0.03083 -1.63897 D206 0.49215 0.00002 -0.02500 -0.00543 -0.03043 0.46172 D207 2.61865 0.00003 -0.02261 -0.00628 -0.02890 2.58976 D208 1.50571 -0.00018 -0.03002 -0.01673 -0.04675 1.45897 D209 -2.67718 -0.00017 -0.03026 -0.01610 -0.04635 -2.72353 D210 -0.55067 -0.00015 -0.02788 -0.01695 -0.04482 -0.59549 D211 -1.64802 -0.00032 -0.05803 -0.01937 -0.07732 -1.72534 D212 0.44824 -0.00043 -0.05564 -0.01914 -0.07470 0.37354 D213 2.57920 -0.00031 -0.05486 -0.01856 -0.07335 2.50585 D214 1.44993 0.00021 -0.03545 -0.01669 -0.05222 1.39771 D215 -2.73700 0.00010 -0.03307 -0.01645 -0.04960 -2.78660 D216 -0.60604 0.00021 -0.03229 -0.01588 -0.04825 -0.65429 Item Value Threshold Converged? Maximum Force 0.005129 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 2.590359 0.001800 NO RMS Displacement 0.475010 0.001200 NO Predicted change in Energy=-3.169768D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:34:02 2025, MaxMem= 4026531840 cpu: 2.8 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.775270 4.126369 -0.700343 2 6 0 2.453545 4.092923 -1.321676 3 6 0 1.966928 5.541706 -1.528995 4 8 0 1.599098 6.225364 -0.571899 5 6 0 1.452868 3.342807 -0.437054 6 16 0 -0.155241 3.099971 -1.321097 7 1 0 3.830612 4.520103 0.230335 8 1 0 2.581299 3.578488 -2.275054 9 1 0 1.880439 2.379561 -0.142127 10 1 0 1.281045 3.939176 0.463458 11 7 0 -1.660347 9.389645 0.364913 12 6 0 -1.469671 8.277855 1.290468 13 6 0 -0.246406 8.594711 2.178837 14 8 0 -0.341751 9.399942 3.102039 15 6 0 -1.453782 6.934390 0.545912 16 16 0 -1.354801 5.507313 1.726321 17 1 0 -0.906793 9.618076 -0.270642 18 1 0 -2.328842 8.306781 1.962195 19 1 0 -2.368358 6.876041 -0.050546 20 1 0 -0.617754 6.896210 -0.163428 21 7 0 -3.360639 -3.784934 1.895023 22 6 0 -3.548112 -2.353981 1.719545 23 6 0 -3.837106 -1.950634 0.260095 24 8 0 -4.497597 -0.935604 0.010219 25 6 0 -2.280494 -1.628425 2.261883 26 6 0 -2.306403 -0.138482 2.167782 27 7 0 -3.044988 0.680151 3.005461 28 6 0 -1.700207 0.716568 1.283979 29 6 0 -2.851139 1.964292 2.632280 30 7 0 -2.037350 2.019913 1.586870 31 1 0 -2.477003 -4.117735 2.257951 32 1 0 -4.429408 -2.042195 2.289136 33 1 0 -2.150217 -1.941326 3.304711 34 1 0 -1.405211 -1.989676 1.709775 35 1 0 -3.607278 0.379946 3.791724 36 1 0 -1.040400 0.488745 0.459792 37 1 0 -3.298889 2.809362 3.133126 38 7 0 -7.111639 0.566030 -0.240271 39 6 0 -7.482403 1.207374 -1.486510 40 6 0 -8.417279 0.351433 -2.370505 41 8 0 -9.011969 0.866328 -3.317926 42 6 0 -6.243161 1.575107 -2.334929 43 6 0 -5.300295 2.511833 -1.647416 44 7 0 -5.640756 3.811413 -1.300857 45 6 0 -4.000475 2.368963 -1.238268 46 6 0 -4.569261 4.399144 -0.724751 47 7 0 -3.556378 3.546243 -0.660730 48 1 0 -6.186559 0.142093 -0.156006 49 1 0 -8.060733 2.110749 -1.273053 50 1 0 -5.699580 0.667602 -2.615363 51 1 0 -6.629701 2.033267 -3.251796 52 1 0 -6.526578 4.268731 -1.475014 53 1 0 -3.377884 1.490719 -1.295558 54 1 0 -4.568232 5.417578 -0.366462 55 30 0 -1.691901 3.693256 0.338044 56 6 0 4.933763 3.917644 -1.395658 57 8 0 4.950509 3.567576 -2.577084 58 6 0 6.213053 4.152963 -0.607849 59 1 0 6.579569 5.166180 -0.811568 60 1 0 6.074497 4.050573 0.472176 61 1 0 6.974849 3.446432 -0.945949 62 7 0 2.051857 6.019147 -2.791880 63 1 0 2.318108 5.433784 -3.570221 64 1 0 1.728893 6.957598 -2.991038 65 6 0 -2.787422 10.164880 0.355126 66 8 0 -3.738983 9.969606 1.112284 67 6 0 -2.777050 11.310818 -0.643679 68 1 0 -2.448013 12.226049 -0.137369 69 1 0 -2.111530 11.131784 -1.492753 70 1 0 -3.793882 11.475365 -1.007910 71 7 0 0.940451 8.053059 1.798007 72 1 0 0.966341 7.217881 1.229655 73 1 0 1.712542 8.166940 2.443657 74 6 0 -4.427768 -4.642911 1.833200 75 8 0 -5.547072 -4.242586 1.515816 76 6 0 -4.126168 -6.102172 2.120431 77 1 0 -3.936257 -6.624873 1.175515 78 1 0 -3.253496 -6.237191 2.765602 79 1 0 -5.000645 -6.560067 2.588380 80 7 0 -3.250954 -2.701413 -0.687169 81 1 0 -2.772248 -3.558725 -0.447037 82 1 0 -3.433122 -2.499220 -1.661435 83 6 0 -7.951340 0.623142 0.836782 84 8 0 -9.037544 1.206334 0.793616 85 6 0 -7.474786 -0.098299 2.084037 86 1 0 -7.960350 -1.079300 2.136922 87 1 0 -6.393828 -0.250597 2.096328 88 1 0 -7.776773 0.473094 2.965796 89 7 0 -8.473107 -0.962181 -2.071582 90 1 0 -8.015186 -1.325820 -1.248568 91 1 0 -9.066028 -1.571659 -2.618203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0605325 0.0280958 0.0227527 Leave Link 202 at Sat Jan 4 23:34:02 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7499.9286485804 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6892 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.47D-11 GePol: Maximum weight of points = 0.21392 GePol: Number of points with low weight = 517 GePol: Fraction of low-weight points (<1% of avg) = 7.50% GePol: Cavity surface area = 871.861 Ang**2 GePol: Cavity volume = 979.018 Ang**3 Leave Link 301 at Sat Jan 4 23:34:02 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26511 LenP2D= 81146. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.07D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 791 791 791 791 791 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:34:03 2025, MaxMem= 4026531840 cpu: 22.0 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:34:03 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.048519 -0.034416 -0.012172 Rot= 0.999999 -0.000993 -0.000324 -0.001358 Ang= -0.20 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.38834847534 Leave Link 401 at Sat Jan 4 23:34:06 2025, MaxMem= 4026531840 cpu: 66.1 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 142498992. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 6885. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 4945 1198. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 6885. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-12 for 6309 6270. E= -3298.14320680183 DIIS: error= 1.45D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.14320680183 IErMin= 1 ErrMin= 1.45D-02 ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-01 BMatP= 3.18D-01 IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.90D-03 MaxDP=1.18D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.90D-03 CP: 9.94D-01 E= -3297.44616020306 Delta-E= 0.697046598769 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.35D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3298.14320680183 IErMin= 1 ErrMin= 1.45D-02 ErrMax= 3.35D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D+00 BMatP= 3.18D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.833D+00 0.167D+00 Coeff: 0.833D+00 0.167D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.19D-03 MaxDP=1.15D-01 DE= 6.97D-01 OVMax= 1.08D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.08D-03 CP: 9.95D-01 2.59D-01 E= -3298.58661215454 Delta-E= -1.140451951480 Rises=F Damp=F DIIS: error= 8.63D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.58661215454 IErMin= 3 ErrMin= 8.63D-03 ErrMax= 8.63D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-01 BMatP= 3.18D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-01 0.205D+00 0.778D+00 Coeff: 0.177D-01 0.205D+00 0.778D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.48D-04 MaxDP=5.81D-02 DE=-1.14D+00 OVMax= 4.97D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.09D-04 CP: 9.92D-01 3.93D-01 8.17D-01 E= -3298.65405332257 Delta-E= -0.067441168037 Rises=F Damp=F DIIS: error= 5.47D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.65405332257 IErMin= 4 ErrMin= 5.47D-03 ErrMax= 5.47D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.57D-02 BMatP= 1.16D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-01 0.103D+00 0.466D+00 0.456D+00 Coeff: -0.249D-01 0.103D+00 0.466D+00 0.456D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.87D-04 MaxDP=2.99D-02 DE=-6.74D-02 OVMax= 2.62D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 9.69D-05 CP: 9.94D-01 3.93D-01 8.62D-01 5.10D-01 E= -3298.67394660064 Delta-E= -0.019893278066 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.67394660064 IErMin= 5 ErrMin= 1.50D-03 ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-03 BMatP= 2.57D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.287D-01 0.152D+00 0.233D+00 0.597D+00 Coeff: -0.107D-01 0.287D-01 0.152D+00 0.233D+00 0.597D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.16D-05 MaxDP=7.58D-03 DE=-1.99D-02 OVMax= 1.34D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.64D-05 CP: 9.93D-01 3.97D-01 8.55D-01 5.62D-01 6.84D-01 E= -3298.67483826262 Delta-E= -0.000891661983 Rises=F Damp=F DIIS: error= 7.01D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.67483826262 IErMin= 6 ErrMin= 7.01D-04 ErrMax= 7.01D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.61D-04 BMatP= 1.34D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-02 0.352D-02 0.272D-01 0.776D-01 0.358D+00 0.537D+00 Coeff: -0.245D-02 0.352D-02 0.272D-01 0.776D-01 0.358D+00 0.537D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=2.68D-03 DE=-8.92D-04 OVMax= 4.51D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 9.39D-06 CP: 9.93D-01 3.96D-01 8.59D-01 5.61D-01 7.36D-01 CP: 6.44D-01 E= -3298.67503863157 Delta-E= -0.000200368948 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.67503863157 IErMin= 7 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-05 BMatP= 2.61D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-03 0.546D-04 0.417D-02 0.242D-01 0.136D+00 0.257D+00 Coeff-Com: 0.579D+00 Coeff: -0.530D-03 0.546D-04 0.417D-02 0.242D-01 0.136D+00 0.257D+00 Coeff: 0.579D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.47D-06 MaxDP=3.99D-04 DE=-2.00D-04 OVMax= 7.49D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 9.93D-01 3.96D-01 8.59D-01 5.64D-01 7.46D-01 CP: 6.46D-01 7.12D-01 E= -3298.67504528015 Delta-E= -0.000006648577 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.67504528015 IErMin= 8 ErrMin= 3.06D-05 ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D-06 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03-0.366D-03-0.815D-03 0.598D-02 0.432D-01 0.969D-01 Coeff-Com: 0.346D+00 0.509D+00 Coeff: -0.107D-03-0.366D-03-0.815D-03 0.598D-02 0.432D-01 0.969D-01 Coeff: 0.346D+00 0.509D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.15D-04 DE=-6.65D-06 OVMax= 2.54D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 9.93D-01 3.96D-01 8.59D-01 5.65D-01 7.47D-01 CP: 6.53D-01 7.62D-01 6.66D-01 E= -3298.67504672475 Delta-E= -0.000001444605 Rises=F Damp=F DIIS: error= 7.77D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.67504672475 IErMin= 9 ErrMin= 7.77D-06 ErrMax= 7.77D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-07 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-05-0.184D-03-0.743D-03 0.817D-03 0.882D-02 0.247D-01 Coeff-Com: 0.121D+00 0.249D+00 0.597D+00 Coeff: 0.294D-05-0.184D-03-0.743D-03 0.817D-03 0.882D-02 0.247D-01 Coeff: 0.121D+00 0.249D+00 0.597D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.80D-07 MaxDP=4.67D-05 DE=-1.44D-06 OVMax= 7.46D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.59D-07 CP: 9.93D-01 3.96D-01 8.59D-01 5.65D-01 7.47D-01 CP: 6.57D-01 7.64D-01 7.11D-01 7.81D-01 E= -3298.67504680640 Delta-E= -0.000000081649 Rises=F Damp=F DIIS: error= 3.84D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.67504680640 IErMin=10 ErrMin= 3.84D-06 ErrMax= 3.84D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.08D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-04-0.474D-04-0.314D-03-0.389D-03-0.118D-02 0.129D-04 Coeff-Com: 0.167D-01 0.605D-01 0.339D+00 0.585D+00 Coeff: 0.121D-04-0.474D-04-0.314D-03-0.389D-03-0.118D-02 0.129D-04 Coeff: 0.167D-01 0.605D-01 0.339D+00 0.585D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=1.73D-05 DE=-8.16D-08 OVMax= 3.36D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 9.93D-01 3.96D-01 8.59D-01 5.65D-01 7.47D-01 CP: 6.57D-01 7.75D-01 7.10D-01 8.46D-01 8.15D-01 E= -3298.67504682177 Delta-E= -0.000000015372 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.67504682177 IErMin=11 ErrMin= 1.85D-06 ErrMax= 1.85D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.24D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.731D-05-0.312D-05-0.909D-04-0.357D-03-0.201D-02-0.352D-02 Coeff-Com: -0.625D-02 0.191D-02 0.122D+00 0.347D+00 0.542D+00 Coeff: 0.731D-05-0.312D-05-0.909D-04-0.357D-03-0.201D-02-0.352D-02 Coeff: -0.625D-02 0.191D-02 0.122D+00 0.347D+00 0.542D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.81D-08 MaxDP=6.89D-06 DE=-1.54D-08 OVMax= 9.65D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.16D-08 CP: 9.93D-01 3.96D-01 8.59D-01 5.65D-01 7.47D-01 CP: 6.57D-01 7.74D-01 7.19D-01 8.66D-01 8.57D-01 CP: 7.58D-01 E= -3298.67504682405 Delta-E= -0.000000002279 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3298.67504682405 IErMin=12 ErrMin= 4.14D-07 ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.31D-10 BMatP= 3.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-05 0.417D-05-0.473D-05-0.127D-03-0.839D-03-0.175D-02 Coeff-Com: -0.515D-02-0.641D-02 0.201D-01 0.998D-01 0.264D+00 0.630D+00 Coeff: 0.257D-05 0.417D-05-0.473D-05-0.127D-03-0.839D-03-0.175D-02 Coeff: -0.515D-02-0.641D-02 0.201D-01 0.998D-01 0.264D+00 0.630D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=2.29D-06 DE=-2.28D-09 OVMax= 3.51D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 9.93D-01 3.96D-01 8.59D-01 5.65D-01 7.48D-01 CP: 6.57D-01 7.75D-01 7.19D-01 8.73D-01 8.80D-01 CP: 7.74D-01 8.28D-01 E= -3298.67504682429 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3298.67504682429 IErMin=13 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.57D-11 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-06 0.238D-05 0.520D-05-0.345D-04-0.257D-03-0.589D-03 Coeff-Com: -0.207D-02-0.330D-02-0.665D-03 0.179D-01 0.868D-01 0.315D+00 Coeff-Com: 0.587D+00 Coeff: 0.460D-06 0.238D-05 0.520D-05-0.345D-04-0.257D-03-0.589D-03 Coeff: -0.207D-02-0.330D-02-0.665D-03 0.179D-01 0.868D-01 0.315D+00 Coeff: 0.587D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.53D-09 MaxDP=7.27D-07 DE=-2.33D-10 OVMax= 1.09D-06 Error on total polarization charges = 0.01313 SCF Done: E(RB3LYP) = -3298.67504682 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0283 KE= 3.207812091712D+03 PE=-2.276910839727D+04 EE= 8.762692610152D+03 Leave Link 502 at Sat Jan 4 23:35:37 2025, MaxMem= 4026531840 cpu: 2071.5 elap: 91.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:35:37 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= 42778 NPrTT= 267116 LenC2= 26511 LenP2D= 81146. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 300 Leave Link 701 at Sat Jan 4 23:35:40 2025, MaxMem= 4026531840 cpu: 70.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:35:40 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:35:52 2025, MaxMem= 4026531840 cpu: 292.9 elap: 12.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 1.68153094D+00-8.60408625D+00 3.57978595D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000866868 0.001760595 -0.000462197 2 6 -0.000818201 -0.001120275 0.001444181 3 6 0.004018141 -0.001197087 -0.003974426 4 8 0.000402299 0.003203977 0.000219778 5 6 0.000324244 0.000700005 -0.000178393 6 16 -0.000608499 -0.001548826 0.001355691 7 1 0.000463570 -0.000158473 0.000290513 8 1 -0.000030730 0.000457503 -0.000734116 9 1 -0.000214783 -0.000124769 -0.001203067 10 1 0.000228349 -0.001418236 0.000375826 11 7 -0.001864993 0.002041923 -0.000737411 12 6 -0.000998663 -0.001623744 0.002422838 13 6 0.002942518 0.001677574 -0.003797236 14 8 -0.001727381 0.001086108 0.003223965 15 6 0.002147904 0.001510235 -0.003082219 16 16 -0.003541062 0.000882978 0.000774201 17 1 -0.000322630 -0.000441325 -0.000202369 18 1 -0.000845371 0.000074368 -0.000174773 19 1 -0.001410228 -0.000280914 0.001573181 20 1 -0.000297353 -0.000650771 0.002205497 21 7 -0.001102488 -0.001624168 -0.000459792 22 6 0.000561380 0.001406049 0.001210049 23 6 0.000151021 0.004642165 0.002217243 24 8 -0.001783229 -0.001335921 0.000503122 25 6 -0.000794661 -0.001286901 -0.000557839 26 6 -0.002379685 -0.001323788 -0.002071468 27 7 0.001657744 0.000031160 0.001652332 28 6 0.002406989 0.000278404 0.001645275 29 6 -0.000146159 -0.000494520 -0.000199922 30 7 -0.001195366 0.000604213 -0.000458479 31 1 0.000037565 -0.000412656 -0.000000907 32 1 0.000476167 0.000796306 -0.000486687 33 1 0.000031384 0.000241815 0.000367192 34 1 -0.000429853 0.000415189 -0.000015027 35 1 -0.000040911 0.000040319 0.000166109 36 1 -0.000141953 -0.000085925 -0.000026734 37 1 -0.000303414 -0.000031275 -0.000151906 38 7 0.000254311 0.001812242 0.000269066 39 6 -0.001245231 -0.004148682 -0.003701957 40 6 -0.000001579 0.001602444 -0.001851820 41 8 0.000063555 0.000262498 0.000187499 42 6 -0.000657198 0.003612729 0.002156580 43 6 -0.001863714 0.001409998 -0.001275662 44 7 0.001342674 0.000317935 -0.002069826 45 6 -0.001823265 0.000817636 0.000984241 46 6 0.000361162 -0.001230651 0.001696755 47 7 0.000570691 0.000155278 -0.000174269 48 1 -0.002123200 -0.000835051 0.001541823 49 1 0.000988352 -0.000093961 0.002661578 50 1 0.000423533 -0.000016646 0.000198882 51 1 0.001508327 -0.001280405 -0.001361805 52 1 -0.000167425 -0.000158436 -0.000369662 53 1 0.000871462 -0.000403943 -0.000129092 54 1 0.000027058 -0.000256187 0.000349489 55 30 0.000822000 -0.000868279 -0.002386743 56 6 0.000717227 -0.000558657 0.000449289 57 8 -0.001059702 0.000505599 0.000345462 58 6 -0.000639320 0.000047373 0.000045884 59 1 -0.000075805 -0.000066406 -0.000159201 60 1 -0.000047415 -0.000009879 0.000069200 61 1 -0.000263831 -0.000009300 0.000009740 62 7 -0.001759212 -0.000280538 0.002461667 63 1 -0.000056897 -0.000399793 0.000190801 64 1 0.000632978 0.000237129 0.000073542 65 6 0.001596572 -0.000481718 -0.000264081 66 8 -0.000061904 -0.000384674 0.000165921 67 6 0.000494836 -0.000218159 0.000184728 68 1 -0.000095750 -0.000023361 0.000022627 69 1 0.000203750 -0.000021320 -0.000110711 70 1 0.000090607 -0.000205329 0.000124712 71 7 -0.000808110 -0.001167167 0.003527261 72 1 0.001877972 -0.002026682 -0.004887349 73 1 0.000373803 0.001430209 -0.000154742 74 6 0.000658259 0.000142539 -0.000733884 75 8 -0.000202369 0.000112921 0.000094350 76 6 0.000360594 0.000524211 0.000229859 77 1 -0.000153289 0.000237490 -0.000048300 78 1 0.000079751 -0.000094983 0.000090685 79 1 0.000106249 0.000185311 0.000017662 80 7 0.000215767 -0.001909495 -0.001513643 81 1 -0.000561263 -0.000324449 -0.000786540 82 1 0.000832523 -0.000149129 -0.000052061 83 6 0.000844573 0.001843775 0.003286125 84 8 0.001101976 -0.001710413 -0.001555517 85 6 0.000448500 0.000318608 -0.000130589 86 1 -0.000226076 -0.000347416 0.000176705 87 1 0.001106878 -0.000240528 -0.000450821 88 1 -0.000087155 -0.000097077 -0.000426357 89 7 -0.000532536 -0.001064136 0.000411796 90 1 -0.000044277 -0.000957609 -0.000465130 91 1 -0.000137950 -0.000226779 0.000363803 ------------------------------------------------------------------- Cartesian Forces: Max 0.004887349 RMS 0.001280441 Leave Link 716 at Sat Jan 4 23:35:52 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007246443 RMS 0.001453371 Search for a local minimum. Step number 17 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14534D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -5.86D-03 DEPred=-3.17D-03 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.34D+00 DXNew= 2.5126D+00 4.0139D+00 Trust test= 1.85D+00 RLast= 1.34D+00 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00259 0.00289 0.00321 0.00360 Eigenvalues --- 0.00379 0.00386 0.00412 0.00432 0.00461 Eigenvalues --- 0.00487 0.00498 0.00506 0.00587 0.00628 Eigenvalues --- 0.00645 0.00660 0.00660 0.00663 0.00816 Eigenvalues --- 0.01129 0.01171 0.01214 0.01268 0.01322 Eigenvalues --- 0.01331 0.01362 0.01384 0.01407 0.01418 Eigenvalues --- 0.01426 0.01428 0.01458 0.01499 0.01554 Eigenvalues --- 0.01746 0.01801 0.01955 0.02061 0.02127 Eigenvalues --- 0.02134 0.02141 0.02204 0.02280 0.02323 Eigenvalues --- 0.02351 0.02364 0.02405 0.02413 0.02451 Eigenvalues --- 0.02475 0.02482 0.02497 0.02551 0.02553 Eigenvalues --- 0.02559 0.02649 0.02808 0.02901 0.03243 Eigenvalues --- 0.03431 0.03774 0.03906 0.04239 0.04477 Eigenvalues --- 0.04700 0.04740 0.04782 0.04907 0.04961 Eigenvalues --- 0.05051 0.05213 0.05375 0.05469 0.05876 Eigenvalues --- 0.05909 0.05992 0.06046 0.06369 0.06409 Eigenvalues --- 0.06601 0.06763 0.06993 0.07015 0.07023 Eigenvalues --- 0.07034 0.07055 0.07530 0.07541 0.07544 Eigenvalues --- 0.07558 0.09369 0.09547 0.09769 0.10546 Eigenvalues --- 0.11008 0.11108 0.11709 0.11854 0.12234 Eigenvalues --- 0.13045 0.13098 0.13427 0.13720 0.13790 Eigenvalues --- 0.14797 0.15470 0.15715 0.15834 0.15887 Eigenvalues --- 0.15919 0.15978 0.15980 0.15985 0.15990 Eigenvalues --- 0.15995 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16011 0.16029 0.16044 0.16081 0.16360 Eigenvalues --- 0.16793 0.17142 0.17143 0.17659 0.18324 Eigenvalues --- 0.18479 0.18919 0.19032 0.19697 0.20569 Eigenvalues --- 0.21712 0.21974 0.22016 0.22055 0.22078 Eigenvalues --- 0.22115 0.22211 0.22692 0.22748 0.23049 Eigenvalues --- 0.23437 0.23604 0.23737 0.24542 0.24759 Eigenvalues --- 0.24869 0.24890 0.24932 0.24967 0.24984 Eigenvalues --- 0.24990 0.24993 0.24997 0.25000 0.25004 Eigenvalues --- 0.25042 0.25083 0.25152 0.25243 0.25310 Eigenvalues --- 0.25349 0.25669 0.26426 0.28935 0.29041 Eigenvalues --- 0.29238 0.29370 0.29433 0.29549 0.29678 Eigenvalues --- 0.29815 0.31080 0.31551 0.31552 0.31556 Eigenvalues --- 0.31815 0.32004 0.33023 0.33303 0.33394 Eigenvalues --- 0.33466 0.34707 0.34756 0.34773 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34816 0.34825 0.35395 0.35771 Eigenvalues --- 0.35930 0.35960 0.35983 0.36007 0.36021 Eigenvalues --- 0.36030 0.36048 0.36061 0.36094 0.36107 Eigenvalues --- 0.36112 0.36138 0.36221 0.36444 0.36755 Eigenvalues --- 0.38954 0.41580 0.43031 0.44902 0.45530 Eigenvalues --- 0.45964 0.45968 0.45972 0.45973 0.45973 Eigenvalues --- 0.45974 0.45983 0.46345 0.47926 0.48230 Eigenvalues --- 0.50820 0.51245 0.51330 0.51370 0.51473 Eigenvalues --- 0.51593 0.53983 0.54064 0.54287 0.54985 Eigenvalues --- 0.55077 0.55278 0.56061 0.56300 0.57296 Eigenvalues --- 0.58329 0.58400 0.58668 0.91497 0.91504 Eigenvalues --- 0.91582 0.93107 0.97182 0.97517 0.97821 Eigenvalues --- 0.97906 2.47964 RFO step: Lambda=-4.69774549D-03 EMin= 1.05960811D-03 Quartic linear search produced a step of -0.08818. Iteration 1 RMS(Cart)= 0.13558067 RMS(Int)= 0.00533565 Iteration 2 RMS(Cart)= 0.02241048 RMS(Int)= 0.00010189 Iteration 3 RMS(Cart)= 0.00029662 RMS(Int)= 0.00003297 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003297 ITry= 1 IFail=0 DXMaxC= 1.25D+00 DCOld= 1.00D+10 DXMaxT= 2.51D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76064 0.00024 -0.00024 0.00234 0.00210 2.76274 R2 1.91250 0.00023 -0.00008 -0.00012 -0.00021 1.91230 R3 2.58356 -0.00153 -0.00045 -0.00037 -0.00082 2.58274 R4 2.91456 0.00060 0.00009 0.00068 0.00077 2.91533 R5 2.89479 0.00258 0.00056 0.00283 0.00339 2.89818 R6 2.06136 0.00042 0.00026 -0.00052 -0.00026 2.06109 R7 2.32883 0.00183 -0.00017 0.00148 0.00131 2.33014 R8 2.55640 -0.00277 0.00004 -0.00343 -0.00339 2.55301 R9 3.49804 0.00216 -0.00032 0.00602 0.00570 3.50374 R10 2.06806 -0.00030 0.00004 -0.00089 -0.00085 2.06720 R11 2.06673 -0.00050 0.00018 -0.00172 -0.00154 2.06519 R12 4.41811 0.00092 0.00109 -0.00174 -0.00066 4.41745 R13 2.75737 0.00073 0.00012 0.00176 0.00188 2.75925 R14 1.91223 -0.00021 0.00000 -0.00095 -0.00094 1.91128 R15 2.58512 -0.00257 -0.00011 -0.00298 -0.00309 2.58203 R16 2.91899 0.00110 -0.00010 0.00312 0.00302 2.92201 R17 2.90276 -0.00058 -0.00002 -0.00169 -0.00171 2.90105 R18 2.06165 0.00056 -0.00004 0.00105 0.00101 2.06266 R19 2.32197 0.00327 0.00010 0.00106 0.00117 2.32314 R20 2.56825 0.00238 0.00003 0.00179 0.00182 2.57008 R21 3.50477 0.00017 -0.00027 0.00132 0.00105 3.50582 R22 2.06631 0.00034 -0.00016 0.00123 0.00107 2.06737 R23 2.07316 -0.00163 -0.00003 -0.00283 -0.00286 2.07030 R24 4.36349 0.00106 0.00182 -0.00082 0.00100 4.36449 R25 2.74730 0.00080 -0.00006 0.00193 0.00187 2.74917 R26 1.91160 0.00017 0.00005 -0.00076 -0.00071 1.91089 R27 2.59017 -0.00136 -0.00022 -0.00114 -0.00136 2.58882 R28 2.91300 0.00010 0.00021 -0.00142 -0.00121 2.91179 R29 2.94423 -0.00091 -0.00058 -0.00118 -0.00175 2.94247 R30 2.06865 -0.00041 -0.00011 -0.00040 -0.00051 2.06814 R31 2.33668 -0.00025 -0.00003 -0.00131 -0.00134 2.33533 R32 2.53854 0.00320 0.00041 0.00057 0.00099 2.53952 R33 2.82162 -0.00158 0.00001 -0.00052 -0.00051 2.82111 R34 2.07213 0.00029 0.00003 0.00000 0.00004 2.07217 R35 2.07134 -0.00047 -0.00006 -0.00066 -0.00072 2.07062 R36 2.61669 -0.00040 0.00011 -0.00026 -0.00015 2.61654 R37 2.59085 0.00087 -0.00006 0.00095 0.00089 2.59174 R38 2.55348 -0.00060 -0.00010 0.00101 0.00092 2.55440 R39 1.91274 0.00014 0.00001 -0.00029 -0.00028 1.91246 R40 2.60763 0.00001 0.00014 -0.00006 0.00008 2.60771 R41 2.04102 -0.00005 -0.00000 -0.00005 -0.00005 2.04097 R42 2.50574 0.00032 0.00001 0.00013 0.00015 2.50589 R43 2.04009 0.00003 0.00002 -0.00009 -0.00008 2.04001 R44 3.99934 0.00019 -0.00007 0.00235 0.00227 4.00161 R45 2.73971 0.00236 0.00062 -0.00135 -0.00073 2.73899 R46 1.92955 -0.00145 -0.00019 -0.00167 -0.00185 1.92770 R47 2.58306 -0.00126 -0.00007 -0.00131 -0.00139 2.58167 R48 2.92027 0.00138 -0.00024 0.00396 0.00372 2.92399 R49 2.92191 0.00078 0.00014 0.00253 0.00267 2.92458 R50 2.06674 -0.00008 0.00011 -0.00071 -0.00060 2.06614 R51 2.32703 -0.00007 -0.00010 0.00011 0.00001 2.32704 R52 2.54802 0.00230 0.00020 0.00108 0.00128 2.54930 R53 2.82773 -0.00068 0.00012 -0.00152 -0.00140 2.82633 R54 2.06810 0.00018 0.00010 -0.00072 -0.00062 2.06747 R55 2.07006 0.00007 0.00005 -0.00006 -0.00001 2.07006 R56 2.62184 0.00018 -0.00024 -0.00008 -0.00032 2.62152 R57 2.58923 -0.00201 -0.00003 0.00120 0.00116 2.59040 R58 2.55318 0.00225 0.00009 0.00017 0.00026 2.55344 R59 1.91241 0.00014 -0.00001 -0.00027 -0.00028 1.91213 R60 2.61627 -0.00163 -0.00001 0.00007 0.00006 2.61633 R61 2.03724 0.00084 0.00008 0.00072 0.00081 2.03805 R62 2.50520 -0.00078 0.00000 -0.00054 -0.00053 2.50467 R63 2.04019 -0.00013 -0.00004 -0.00000 -0.00005 2.04014 R64 4.00668 -0.00099 0.00054 0.00166 0.00220 4.00888 R65 2.32873 -0.00049 0.00001 0.00008 0.00009 2.32883 R66 2.87375 -0.00089 -0.00016 0.00004 -0.00012 2.87363 R67 2.07220 -0.00005 -0.00001 0.00001 -0.00000 2.07219 R68 2.06676 0.00007 0.00006 -0.00029 -0.00023 2.06652 R69 2.06476 -0.00018 -0.00005 -0.00014 -0.00019 2.06457 R70 1.90793 0.00007 -0.00005 0.00028 0.00024 1.90816 R71 1.91288 0.00001 -0.00006 0.00034 0.00028 1.91316 R72 2.32742 0.00021 -0.00009 0.00107 0.00098 2.32840 R73 2.87269 -0.00049 -0.00012 0.00070 0.00058 2.87327 R74 2.07204 -0.00004 -0.00001 0.00004 0.00003 2.07207 R75 2.06655 0.00021 0.00007 -0.00018 -0.00011 2.06644 R76 2.06464 -0.00015 -0.00006 -0.00005 -0.00011 2.06453 R77 1.90967 0.00447 -0.00002 0.00596 0.00594 1.91561 R78 1.91410 0.00034 -0.00009 0.00080 0.00071 1.91481 R79 2.32508 0.00019 -0.00002 0.00052 0.00050 2.32558 R80 2.86772 -0.00068 -0.00013 0.00042 0.00029 2.86801 R81 2.07194 -0.00010 -0.00001 -0.00006 -0.00007 2.07187 R82 2.06666 0.00013 0.00003 -0.00008 -0.00004 2.06662 R83 2.06435 -0.00016 -0.00005 -0.00013 -0.00018 2.06417 R84 1.91022 -0.00018 -0.00004 -0.00006 -0.00010 1.91012 R85 1.91158 -0.00013 -0.00002 0.00007 0.00006 1.91164 R86 2.33120 -0.00173 -0.00019 0.00083 0.00064 2.33184 R87 2.86792 -0.00011 -0.00006 0.00047 0.00042 2.86834 R88 2.07090 0.00042 0.00009 0.00014 0.00023 2.07113 R89 2.06302 0.00113 0.00003 0.00107 0.00110 2.06412 R90 2.06594 -0.00037 -0.00013 -0.00004 -0.00016 2.06577 R91 1.90785 -0.00005 0.00003 -0.00019 -0.00016 1.90769 R92 1.91022 0.00002 -0.00003 0.00034 0.00032 1.91054 A1 2.03700 0.00114 0.00098 0.00023 0.00124 2.03824 A2 2.14940 -0.00132 -0.00046 -0.00104 -0.00147 2.14794 A3 2.07230 0.00021 0.00040 -0.00159 -0.00114 2.07116 A4 1.89771 -0.00361 0.00104 -0.01336 -0.01253 1.88519 A5 1.93545 -0.00069 -0.00220 0.01143 0.00926 1.94471 A6 1.85101 0.00140 0.00102 -0.00765 -0.00667 1.84434 A7 1.90869 0.00616 0.00124 0.02028 0.02153 1.93022 A8 1.94171 -0.00144 -0.00072 -0.00525 -0.00603 1.93568 A9 1.92868 -0.00209 -0.00042 -0.00643 -0.00681 1.92187 A10 2.10701 0.00298 0.00012 0.00644 0.00644 2.11345 A11 2.02329 -0.00081 0.00000 -0.00216 -0.00228 2.02101 A12 2.15073 -0.00220 0.00003 -0.00643 -0.00652 2.14422 A13 1.93472 0.00398 0.00215 0.00181 0.00385 1.93857 A14 1.90860 -0.00253 -0.00157 -0.00961 -0.01121 1.89738 A15 1.88715 0.00110 0.00055 0.01228 0.01277 1.89992 A16 1.93120 -0.00233 -0.00100 -0.01325 -0.01431 1.91690 A17 1.90528 -0.00041 0.00033 0.00957 0.00979 1.91508 A18 1.89594 0.00021 -0.00051 -0.00017 -0.00061 1.89533 A19 1.77091 0.00725 -0.00017 0.01707 0.01690 1.78782 A20 2.06359 -0.00042 -0.00032 -0.00004 -0.00036 2.06324 A21 2.14599 0.00070 0.00026 0.00130 0.00156 2.14754 A22 2.07273 -0.00027 0.00006 -0.00112 -0.00106 2.07167 A23 1.88809 -0.00103 0.00006 -0.00615 -0.00609 1.88200 A24 1.93938 0.00062 -0.00077 0.00202 0.00123 1.94062 A25 1.84153 0.00010 0.00033 -0.00017 0.00017 1.84171 A26 2.03755 -0.00014 0.00003 -0.00267 -0.00265 2.03489 A27 1.83809 0.00121 0.00022 0.01001 0.01024 1.84833 A28 1.90687 -0.00072 0.00022 -0.00242 -0.00221 1.90466 A29 2.10028 -0.00145 0.00017 -0.00266 -0.00247 2.09781 A30 2.03608 0.00052 -0.00012 0.00138 0.00127 2.03734 A31 2.14062 0.00093 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-0.01392 -0.01209 -1.29139 D75 2.84569 -0.00046 0.00088 -0.00996 -0.00908 2.83662 D76 0.76230 -0.00025 0.00098 -0.01134 -0.01038 0.75192 D77 0.10977 -0.00012 -0.00380 0.01376 0.00994 0.11972 D78 -3.07463 0.00008 -0.00242 0.01296 0.01052 -3.06411 D79 3.02242 -0.00004 0.00502 -0.02287 -0.01784 3.00458 D80 -0.16199 0.00017 0.00640 -0.02367 -0.01726 -0.17925 D81 2.65716 -0.00112 -0.00120 -0.01158 -0.01278 2.64437 D82 -0.56785 -0.00000 -0.00066 -0.00469 -0.00535 -0.57320 D83 -1.49649 -0.00006 -0.00016 -0.01276 -0.01291 -1.50941 D84 1.56168 0.00105 0.00038 -0.00587 -0.00548 1.55620 D85 0.58259 -0.00106 -0.00059 -0.01591 -0.01650 0.56609 D86 -2.64242 0.00006 -0.00005 -0.00902 -0.00907 -2.65149 D87 -3.13476 -0.00098 -0.00097 -0.00168 -0.00266 -3.13741 D88 -0.98396 -0.00116 -0.00087 -0.00339 -0.00425 -0.98821 D89 1.02590 -0.00006 -0.00004 -0.00319 -0.00324 1.02266 D90 0.96712 -0.00145 -0.00185 0.00257 0.00073 0.96786 D91 3.11792 -0.00163 -0.00174 0.00087 -0.00087 3.11705 D92 -1.15541 -0.00053 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-0.00405 -0.00623 3.11924 D111 -0.02691 -0.00045 -0.00015 0.00087 0.00072 -0.02619 D112 0.01895 -0.00280 -0.00090 -0.01271 -0.01361 0.00534 D113 -3.13343 0.00019 0.00112 -0.00779 -0.00666 -3.14009 D114 0.01229 -0.00162 -0.00151 -0.00303 -0.00455 0.00774 D115 -3.12162 -0.00186 -0.00138 -0.00250 -0.00388 -3.12551 D116 3.11307 0.00068 0.00058 -0.00060 -0.00003 3.11304 D117 -0.02084 0.00045 0.00071 -0.00007 0.00064 -0.02020 D118 -0.01202 0.00189 0.00002 0.01115 0.01117 -0.00085 D119 -2.92262 0.00300 0.00108 0.00256 0.00367 -2.91895 D120 3.13935 -0.00081 -0.00182 0.00669 0.00487 -3.13897 D121 0.22875 0.00030 -0.00075 -0.00190 -0.00263 0.22612 D122 -0.00029 -0.00014 0.00092 -0.00487 -0.00395 -0.00424 D123 2.90579 -0.00117 -0.00058 0.00367 0.00310 2.90889 D124 3.13341 0.00010 0.00079 -0.00541 -0.00463 3.12878 D125 -0.24370 -0.00093 -0.00071 0.00312 0.00242 -0.24128 D126 -0.27064 -0.00166 0.00512 -0.01987 -0.01475 -0.28540 D127 -2.60315 -0.00357 0.00638 -0.02942 -0.02306 -2.62621 D128 1.57079 -0.00366 0.00362 -0.00687 -0.00323 1.56756 D129 -3.13460 -0.00039 0.00664 -0.02977 -0.02313 3.12546 D130 0.81608 -0.00230 0.00790 -0.03932 -0.03143 0.78465 D131 -1.29317 -0.00239 0.00514 -0.01677 -0.01161 -1.30478 D132 1.78501 -0.00019 0.00853 -0.04509 -0.03655 1.74846 D133 -0.34632 -0.00100 0.00815 -0.05643 -0.04828 -0.39460 D134 -2.46810 0.00054 0.00821 -0.04495 -0.03677 -2.50487 D135 -1.44531 -0.00059 0.00862 -0.04088 -0.03223 -1.47755 D136 2.70654 -0.00140 0.00823 -0.05221 -0.04396 2.66258 D137 0.58477 0.00014 0.00830 -0.04074 -0.03246 0.55231 D138 0.00379 0.00106 0.00065 0.00801 0.00868 0.01247 D139 3.12679 0.00065 -0.00153 0.00631 0.00478 3.13158 D140 3.05531 0.00086 0.00077 0.01278 0.01355 3.06886 D141 -0.10486 0.00046 -0.00141 0.01107 0.00965 -0.09521 D142 2.89500 0.00073 -0.00497 0.01486 0.00987 2.90487 D143 -0.29980 0.00102 -0.00517 0.01668 0.01150 -0.28830 D144 -1.21665 -0.00141 -0.00521 0.02386 0.01866 -1.19799 D145 1.87174 -0.00112 -0.00541 0.02568 0.02029 1.89202 D146 0.81433 0.00014 -0.00416 0.02169 0.01752 0.83185 D147 -2.38047 0.00043 -0.00436 0.02351 0.01915 -2.36132 D148 -1.04235 0.00186 -0.00844 0.01501 0.00657 -1.03578 D149 1.09377 0.00040 -0.01015 0.01315 0.00300 1.09678 D150 3.12553 0.00038 -0.01023 0.01111 0.00088 3.12641 D151 3.05012 -0.00012 -0.00869 0.00095 -0.00774 3.04238 D152 -1.09694 -0.00158 -0.01040 -0.00091 -0.01131 -1.10825 D153 0.93481 -0.00160 -0.01048 -0.00295 -0.01343 0.92138 D154 1.07845 -0.00063 -0.00938 -0.00025 -0.00962 1.06883 D155 -3.06862 -0.00209 -0.01108 -0.00211 -0.01319 -3.08180 D156 -1.03686 -0.00211 -0.01117 -0.00415 -0.01531 -1.05217 D157 0.12530 -0.00048 -0.00415 0.00704 0.00289 0.12819 D158 -3.13835 -0.00034 0.00250 -0.01492 -0.01241 3.13242 D159 -3.07179 -0.00020 -0.00437 0.00905 0.00468 -3.06712 D160 -0.05226 -0.00006 0.00228 -0.01291 -0.01063 -0.06289 D161 -1.12518 -0.00387 0.00964 -0.04527 -0.03563 -1.16081 D162 2.03193 -0.00417 0.00869 -0.04488 -0.03619 1.99574 D163 3.01162 -0.00113 0.01106 -0.04289 -0.03183 2.97978 D164 -0.11446 -0.00143 0.01011 -0.04250 -0.03239 -0.14685 D165 0.94895 -0.00017 0.01229 -0.03979 -0.02751 0.92145 D166 -2.17712 -0.00047 0.01134 -0.03940 -0.02806 -2.20519 D167 -3.11936 -0.00072 -0.00135 -0.00712 -0.00845 -3.12781 D168 -0.01522 -0.00025 -0.00009 -0.00207 -0.00216 -0.01738 D169 0.01031 -0.00054 -0.00062 -0.00738 -0.00800 0.00231 D170 3.11445 -0.00006 0.00063 -0.00233 -0.00170 3.11275 D171 3.12608 0.00100 -0.00039 0.00658 0.00620 3.13229 D172 -0.05328 0.00039 0.00107 0.00450 0.00558 -0.04770 D173 -0.00207 0.00069 -0.00122 0.00696 0.00574 0.00367 D174 3.10176 0.00008 0.00025 0.00487 0.00511 3.10687 D175 -0.01536 0.00019 0.00233 0.00524 0.00757 -0.00778 D176 3.13666 0.00075 0.00109 0.00037 0.00145 3.13811 D177 -3.12029 -0.00026 0.00110 0.00038 0.00149 -3.11880 D178 0.03172 0.00030 -0.00014 -0.00448 -0.00463 0.02709 D179 -0.00699 -0.00060 0.00263 -0.00398 -0.00136 -0.00835 D180 2.99806 -0.00053 0.00018 0.00673 0.00689 3.00496 D181 -3.11354 -0.00005 0.00126 -0.00208 -0.00081 -3.11436 D182 -0.10848 0.00003 -0.00118 0.00863 0.00744 -0.10105 D183 0.01365 0.00024 -0.00301 -0.00082 -0.00384 0.00981 D184 -2.97632 0.00128 0.00055 -0.01560 -0.01506 -2.99139 D185 -3.13870 -0.00034 -0.00173 0.00423 0.00249 -3.13621 D186 0.15451 0.00071 0.00183 -0.01055 -0.00873 0.14577 D187 1.03050 -0.00159 -0.00250 0.01567 0.01319 1.04369 D188 -2.85280 0.00028 -0.00486 0.02634 0.02147 -2.83133 D189 -0.90176 -0.00158 -0.00022 0.00522 0.00497 -0.89679 D190 -2.28380 -0.00224 -0.00617 0.03094 0.02480 -2.25901 D191 0.11608 -0.00037 -0.00853 0.04161 0.03308 0.14916 D192 2.06712 -0.00223 -0.00389 0.02049 0.01658 2.08370 D193 -1.68456 -0.00005 0.00452 -0.02003 -0.01552 -1.70008 D194 0.41718 0.00003 0.00441 -0.01903 -0.01462 0.40256 D195 2.54590 -0.00000 0.00424 -0.01821 -0.01398 2.53192 D196 1.45364 -0.00016 0.00411 -0.02189 -0.01778 1.43586 D197 -2.72780 -0.00008 0.00400 -0.02088 -0.01688 -2.74468 D198 -0.59908 -0.00012 0.00383 -0.02007 -0.01624 -0.61532 D199 -1.66774 -0.00015 0.00379 -0.01990 -0.01611 -1.68385 D200 0.43454 -0.00007 0.00358 -0.01837 -0.01478 0.41976 D201 2.56201 -0.00010 0.00356 -0.01833 -0.01477 2.54724 D202 1.45451 -0.00009 0.00389 -0.01905 -0.01516 1.43935 D203 -2.72639 -0.00001 0.00368 -0.01751 -0.01383 -2.74022 D204 -0.59892 -0.00004 0.00366 -0.01748 -0.01382 -0.61274 D205 -1.63897 -0.00021 0.00272 -0.01679 -0.01407 -1.65304 D206 0.46172 -0.00014 0.00268 -0.01623 -0.01354 0.44817 D207 2.58976 -0.00013 0.00255 -0.01527 -0.01272 2.57703 D208 1.45897 -0.00001 0.00412 -0.01762 -0.01350 1.44547 D209 -2.72353 0.00006 0.00409 -0.01707 -0.01298 -2.73651 D210 -0.59549 0.00008 0.00395 -0.01611 -0.01216 -0.60765 D211 -1.72534 0.00014 0.00682 -0.02736 -0.02055 -1.74589 D212 0.37354 0.00008 0.00659 -0.02767 -0.02109 0.35245 D213 2.50585 0.00014 0.00647 -0.02493 -0.01846 2.48739 D214 1.39771 -0.00030 0.00460 -0.02903 -0.02442 1.37329 D215 -2.78660 -0.00035 0.00437 -0.02934 -0.02496 -2.81156 D216 -0.65429 -0.00029 0.00425 -0.02659 -0.02233 -0.67662 Item Value Threshold Converged? Maximum Force 0.007246 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 1.248768 0.001800 NO RMS Displacement 0.150323 0.001200 NO Predicted change in Energy=-2.814896D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:35:52 2025, MaxMem= 4026531840 cpu: 2.6 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.748076 4.165482 -0.628612 2 6 0 2.414027 4.175749 -1.226599 3 6 0 1.975412 5.645847 -1.389197 4 8 0 1.656661 6.327040 -0.412057 5 6 0 1.407437 3.404762 -0.363787 6 16 0 -0.190657 3.151876 -1.269235 7 1 0 3.838819 4.578251 0.290854 8 1 0 2.522938 3.692352 -2.198224 9 1 0 1.841410 2.436069 -0.099297 10 1 0 1.225679 3.967746 0.555091 11 7 0 -1.627796 9.412724 0.371749 12 6 0 -1.378689 8.287695 1.268545 13 6 0 0.004248 8.503289 1.925752 14 8 0 0.119014 9.253456 2.892904 15 6 0 -1.597562 6.947818 0.551910 16 16 0 -1.549831 5.532199 1.750041 17 1 0 -0.966655 9.585301 -0.373940 18 1 0 -2.110512 8.387201 2.072243 19 1 0 -2.575000 6.988195 0.062178 20 1 0 -0.849879 6.804899 -0.235990 21 7 0 -3.341746 -3.783570 1.924410 22 6 0 -3.544690 -2.353918 1.747350 23 6 0 -3.815476 -1.957135 0.283295 24 8 0 -4.496064 -0.959480 0.021189 25 6 0 -2.295696 -1.609656 2.304682 26 6 0 -2.344237 -0.120937 2.204626 27 7 0 -3.096790 0.690730 3.036495 28 6 0 -1.741667 0.740452 1.323773 29 6 0 -2.925152 1.975814 2.654044 30 7 0 -2.108072 2.039362 1.611556 31 1 0 -2.464994 -4.103348 2.313730 32 1 0 -4.436846 -2.049556 2.303368 33 1 0 -2.176146 -1.916529 3.350602 34 1 0 -1.408261 -1.960451 1.766153 35 1 0 -3.656625 0.385948 3.822560 36 1 0 -1.069826 0.519550 0.507499 37 1 0 -3.390385 2.815952 3.147105 38 7 0 -7.124023 0.500754 -0.301699 39 6 0 -7.507824 1.140093 -1.544571 40 6 0 -8.442065 0.286417 -2.434846 41 8 0 -9.032558 0.805787 -3.382454 42 6 0 -6.274975 1.534723 -2.392799 43 6 0 -5.345309 2.478489 -1.698584 44 7 0 -5.693408 3.782253 -1.376900 45 6 0 -4.053963 2.342170 -1.259405 46 6 0 -4.637562 4.374518 -0.776721 47 7 0 -3.624777 3.524853 -0.681556 48 1 0 -6.208138 0.056787 -0.233581 49 1 0 -8.091571 2.035566 -1.314808 50 1 0 -5.718080 0.637460 -2.678728 51 1 0 -6.664759 1.991179 -3.309138 52 1 0 -6.575229 4.235936 -1.577934 53 1 0 -3.427710 1.464861 -1.295073 54 1 0 -4.644437 5.396431 -0.428619 55 30 0 -1.780822 3.709116 0.351040 56 6 0 4.882737 3.896289 -1.341372 57 8 0 4.858266 3.525573 -2.516399 58 6 0 6.187537 4.093230 -0.585653 59 1 0 6.598451 5.080063 -0.830087 60 1 0 6.068615 4.032275 0.499708 61 1 0 6.906711 3.339984 -0.915836 62 7 0 2.080467 6.156271 -2.635638 63 1 0 2.312103 5.580476 -3.432137 64 1 0 1.815478 7.118656 -2.804618 65 6 0 -2.683439 10.266854 0.523381 66 8 0 -3.520385 10.140217 1.418728 67 6 0 -2.744779 11.408825 -0.478600 68 1 0 -2.293144 12.303346 -0.033449 69 1 0 -2.219319 11.189700 -1.412221 70 1 0 -3.791319 11.634750 -0.696020 71 7 0 1.074142 7.948127 1.295836 72 1 0 0.968428 7.164330 0.661751 73 1 0 1.960762 8.006907 1.782838 74 6 0 -4.398850 -4.652472 1.858982 75 8 0 -5.518754 -4.265106 1.526949 76 6 0 -4.086674 -6.106512 2.161774 77 1 0 -3.896164 -6.637956 1.221911 78 1 0 -3.211922 -6.231420 2.806125 79 1 0 -4.957441 -6.564650 2.636142 80 7 0 -3.199877 -2.697157 -0.654448 81 1 0 -2.708152 -3.544749 -0.406457 82 1 0 -3.361360 -2.493774 -1.632141 83 6 0 -7.932329 0.575044 0.797173 84 8 0 -9.014484 1.167798 0.781925 85 6 0 -7.425967 -0.146512 2.032830 86 1 0 -7.936619 -1.112651 2.116545 87 1 0 -6.349741 -0.331026 2.004983 88 1 0 -7.678118 0.442413 2.918598 89 7 0 -8.506065 -1.029110 -2.143000 90 1 0 -8.057015 -1.401387 -1.319068 91 1 0 -9.108021 -1.630103 -2.689449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0614491 0.0278578 0.0226372 Leave Link 202 at Sat Jan 4 23:35:52 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7503.9510918283 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6862 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.18D-10 GePol: Maximum weight of points = 0.21394 GePol: Number of points with low weight = 453 GePol: Fraction of low-weight points (<1% of avg) = 6.60% GePol: Cavity surface area = 870.650 Ang**2 GePol: Cavity volume = 977.577 Ang**3 Leave Link 301 at Sat Jan 4 23:35:53 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26495 LenP2D= 81173. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.08D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 786 780 780 780 786 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:35:53 2025, MaxMem= 4026531840 cpu: 21.8 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:35:54 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.014506 -0.000809 0.015065 Rot= 1.000000 -0.000240 0.000580 0.000525 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.37743059960 Leave Link 401 at Sat Jan 4 23:35:56 2025, MaxMem= 4026531840 cpu: 66.1 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 141261132. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 6862. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 6354 2977. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 6862. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-11 for 4306 4264. E= -3298.55506299525 DIIS: error= 6.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.55506299525 IErMin= 1 ErrMin= 6.27D-03 ErrMax= 6.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-02 BMatP= 6.65D-02 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.769 Goal= None Shift= 0.000 GapD= 0.769 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.27D-04 MaxDP=4.18D-02 OVMax= 5.30D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.27D-04 CP: 9.98D-01 E= -3298.66287456739 Delta-E= -0.107811572145 Rises=F Damp=F DIIS: error= 9.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.66287456739 IErMin= 2 ErrMin= 9.51D-04 ErrMax= 9.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 6.65D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.51D-03 Coeff-Com: -0.430D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.426D-01 0.104D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=8.49D-05 MaxDP=9.18D-03 DE=-1.08D-01 OVMax= 9.92D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.84D-05 CP: 9.98D-01 1.06D+00 E= -3298.66286914352 Delta-E= 0.000005423866 Rises=F Damp=F DIIS: error= 1.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.66287456739 IErMin= 2 ErrMin= 9.51D-04 ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-03 BMatP= 1.35D-03 IDIUse=3 WtCom= 2.12D-01 WtEn= 7.88D-01 Coeff-Com: -0.398D-01 0.606D+00 0.434D+00 Coeff-En: 0.000D+00 0.501D+00 0.499D+00 Coeff: -0.845D-02 0.523D+00 0.485D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.58D-05 MaxDP=9.55D-03 DE= 5.42D-06 OVMax= 1.36D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.09D-05 CP: 9.98D-01 1.08D+00 4.17D-01 E= -3298.66433665052 Delta-E= -0.001467506994 Rises=F Damp=F DIIS: error= 7.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.66433665052 IErMin= 4 ErrMin= 7.54D-04 ErrMax= 7.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-04 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.54D-03 Coeff-Com: -0.160D-01 0.199D+00 0.305D+00 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.122D+00 0.878D+00 Coeff: -0.158D-01 0.197D+00 0.303D+00 0.515D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=4.33D-03 DE=-1.47D-03 OVMax= 5.74D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 9.98D-01 1.08D+00 5.77D-01 6.29D-01 E= -3298.66456262022 Delta-E= -0.000225969701 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.66456262022 IErMin= 5 ErrMin= 1.80D-04 ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 3.12D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: -0.423D-02 0.415D-01 0.130D+00 0.314D+00 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.423D-02 0.414D-01 0.130D+00 0.313D+00 0.520D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.49D-06 MaxDP=9.39D-04 DE=-2.26D-04 OVMax= 1.42D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.95D-06 CP: 9.98D-01 1.08D+00 5.75D-01 7.06D-01 6.35D-01 E= -3298.66457931511 Delta-E= -0.000016694887 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.66457931511 IErMin= 6 ErrMin= 3.47D-05 ErrMax= 3.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-07 BMatP= 2.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.981D-04-0.485D-02 0.195D-01 0.682D-01 0.221D+00 0.697D+00 Coeff: -0.981D-04-0.485D-02 0.195D-01 0.682D-01 0.221D+00 0.697D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=1.51D-04 DE=-1.67D-05 OVMax= 2.16D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.63D-07 CP: 9.98D-01 1.08D+00 5.81D-01 7.18D-01 6.79D-01 CP: 7.80D-01 E= -3298.66458003636 Delta-E= -0.000000721257 Rises=F Damp=F DIIS: error= 9.78D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.66458003636 IErMin= 7 ErrMin= 9.78D-06 ErrMax= 9.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 8.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-03-0.664D-02-0.229D-02 0.546D-02 0.681D-01 0.366D+00 Coeff-Com: 0.569D+00 Coeff: 0.339D-03-0.664D-02-0.229D-02 0.546D-02 0.681D-01 0.366D+00 Coeff: 0.569D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.16D-07 MaxDP=4.39D-05 DE=-7.21D-07 OVMax= 7.00D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.14D-07 CP: 9.98D-01 1.08D+00 5.81D-01 7.19D-01 6.95D-01 CP: 8.44D-01 6.70D-01 E= -3298.66458016117 Delta-E= -0.000000124805 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.66458016117 IErMin= 8 ErrMin= 3.75D-06 ErrMax= 3.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-03-0.312D-02-0.253D-02-0.186D-02 0.210D-01 0.145D+00 Coeff-Com: 0.298D+00 0.543D+00 Coeff: 0.186D-03-0.312D-02-0.253D-02-0.186D-02 0.210D-01 0.145D+00 Coeff: 0.298D+00 0.543D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=2.20D-05 DE=-1.25D-07 OVMax= 2.65D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 9.98D-01 1.08D+00 5.81D-01 7.19D-01 6.98D-01 CP: 8.50D-01 7.15D-01 8.07D-01 E= -3298.66458016869 Delta-E= -0.000000007525 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.66458016869 IErMin= 9 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-04-0.246D-03-0.101D-02-0.257D-02-0.400D-02-0.225D-02 Coeff-Com: 0.448D-01 0.357D+00 0.609D+00 Coeff: 0.284D-04-0.246D-03-0.101D-02-0.257D-02-0.400D-02-0.225D-02 Coeff: 0.448D-01 0.357D+00 0.609D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=7.46D-08 MaxDP=9.36D-06 DE=-7.53D-09 OVMax= 1.32D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.07D-08 CP: 9.98D-01 1.08D+00 5.81D-01 7.20D-01 6.98D-01 CP: 8.57D-01 7.36D-01 9.07D-01 7.07D-01 E= -3298.66458017141 Delta-E= -0.000000002721 Rises=F Damp=F DIIS: error= 2.99D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.66458017141 IErMin=10 ErrMin= 2.99D-07 ErrMax= 2.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-05 0.138D-03-0.252D-03-0.996D-03-0.338D-02-0.122D-01 Coeff-Com: -0.285D-02 0.114D+00 0.268D+00 0.638D+00 Coeff: -0.146D-05 0.138D-03-0.252D-03-0.996D-03-0.338D-02-0.122D-01 Coeff: -0.285D-02 0.114D+00 0.268D+00 0.638D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=1.70D-06 DE=-2.72D-09 OVMax= 2.88D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 9.98D-01 1.08D+00 5.81D-01 7.20D-01 6.98D-01 CP: 8.57D-01 7.40D-01 9.26D-01 7.57D-01 7.65D-01 E= -3298.66458017139 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3298.66458017141 IErMin=11 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-05 0.952D-04-0.363D-04-0.270D-03-0.139D-02-0.619D-02 Coeff-Com: -0.588D-02 0.242D-01 0.794D-01 0.338D+00 0.572D+00 Coeff: -0.349D-05 0.952D-04-0.363D-04-0.270D-03-0.139D-02-0.619D-02 Coeff: -0.588D-02 0.242D-01 0.794D-01 0.338D+00 0.572D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.40D-09 MaxDP=5.38D-07 DE= 2.73D-11 OVMax= 1.06D-06 Error on total polarization charges = 0.01311 SCF Done: E(RB3LYP) = -3298.66458017 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0283 KE= 3.207940035108D+03 PE=-2.277708745664D+04 EE= 8.766531749533D+03 Leave Link 502 at Sat Jan 4 23:37:15 2025, MaxMem= 4026531840 cpu: 1782.6 elap: 79.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:37:15 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= 42778 NPrTT= 267116 LenC2= 26495 LenP2D= 81173. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 314 Leave Link 701 at Sat Jan 4 23:37:18 2025, MaxMem= 4026531840 cpu: 70.5 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:37:18 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:37:31 2025, MaxMem= 4026531840 cpu: 291.7 elap: 12.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 1.58860804D+00-8.92966147D+00-4.74269464D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000804728 0.002315145 0.001048548 2 6 -0.000732600 -0.000748762 0.001144020 3 6 0.007614113 -0.004904710 -0.012459484 4 8 0.008702891 -0.019143755 -0.020964076 5 6 0.000234182 0.000000455 -0.001333569 6 16 0.000323376 0.000514185 0.001403623 7 1 0.000387610 -0.000477541 0.000736299 8 1 -0.000258492 0.000418136 -0.000737292 9 1 0.000081818 0.000113884 -0.000380016 10 1 0.000147879 -0.000645246 0.000498245 11 7 -0.001835056 0.002073149 -0.001053849 12 6 0.000693962 -0.000566809 0.002150723 13 6 0.011142880 -0.000624899 -0.005554642 14 8 -0.003582068 0.004035934 0.007787730 15 6 0.000426022 0.000420726 -0.000964433 16 16 -0.001642951 0.001264877 0.000113295 17 1 0.000130657 -0.000496638 -0.000325856 18 1 -0.000049007 0.000188802 -0.000233271 19 1 -0.000271745 0.000005821 0.000644096 20 1 -0.000621747 -0.000472744 0.000625973 21 7 -0.000610051 -0.000670082 0.000173944 22 6 0.000806791 0.001071838 0.000642032 23 6 -0.000455573 0.002997150 0.001385092 24 8 -0.001860042 -0.000157723 0.000345968 25 6 -0.000626169 -0.001571941 -0.000031309 26 6 -0.000733980 -0.000492390 -0.001538631 27 7 0.001170212 0.000371265 0.000822076 28 6 0.001288877 -0.000045343 0.000692745 29 6 -0.000279255 -0.000646334 0.000014845 30 7 -0.000790698 0.000107521 0.000243327 31 1 0.000526056 -0.000378261 0.000033893 32 1 0.000223150 0.000334901 -0.000437869 33 1 0.000114398 0.000193529 0.000362856 34 1 -0.000182274 0.000454837 -0.000106756 35 1 -0.000227943 0.000063811 0.000196417 36 1 -0.000273454 -0.000209971 -0.000163484 37 1 -0.000341363 -0.000008719 -0.000157506 38 7 0.000351786 0.000547878 -0.000636813 39 6 -0.001603388 -0.002984075 -0.003430768 40 6 0.000380648 0.001248360 -0.001643746 41 8 0.000232370 0.000592356 0.000345105 42 6 -0.000671531 0.002478178 0.001924730 43 6 -0.001129887 0.001959153 -0.001724145 44 7 0.001730841 -0.000065031 -0.000916578 45 6 -0.001797878 0.000137708 0.001052406 46 6 0.000166731 -0.000092260 0.001138146 47 7 0.000311353 -0.000332857 -0.000418257 48 1 -0.001090276 -0.000525864 0.001475036 49 1 0.000405201 -0.000059131 0.002050591 50 1 0.000565477 -0.000369452 0.000054437 51 1 0.001138801 -0.001133199 -0.001009715 52 1 -0.000203690 0.000052060 -0.000195274 53 1 0.000579054 -0.000311373 -0.000007667 54 1 -0.000039928 -0.000174352 0.000287730 55 30 0.000755128 -0.001154918 -0.001488013 56 6 0.001156264 -0.000697200 -0.001136442 57 8 -0.000527131 0.000487210 0.000780642 58 6 -0.000795513 0.000117216 0.000010934 59 1 -0.000146344 -0.000095282 -0.000207152 60 1 -0.000241876 -0.000075768 0.000055629 61 1 -0.000200441 -0.000057936 -0.000011644 62 7 -0.003022445 -0.001359661 0.005090037 63 1 0.000142400 -0.000356274 0.000084508 64 1 0.000406523 0.000322843 0.000035817 65 6 0.000991019 -0.000774128 -0.000294325 66 8 -0.000314125 0.000085880 0.000080320 67 6 0.000446466 -0.000082556 0.000314349 68 1 -0.000115655 -0.000049329 0.000093281 69 1 0.000241072 -0.000121518 -0.000122834 70 1 0.000004837 -0.000157674 0.000051596 71 7 -0.019708905 0.012775234 0.019564503 72 1 0.001329423 0.006793956 0.004654985 73 1 -0.000044015 0.001557431 -0.000346621 74 6 -0.000293252 0.000253668 -0.000757959 75 8 0.000014022 -0.000310407 0.000052076 76 6 0.000322892 0.000493479 0.000018739 77 1 -0.000190632 0.000225274 -0.000079705 78 1 0.000075938 0.000105761 0.000106693 79 1 0.000015695 0.000135194 0.000045647 80 7 0.000509073 -0.001673255 -0.000986380 81 1 -0.000431065 -0.000304810 -0.000725827 82 1 0.000572454 -0.000133423 0.000087597 83 6 -0.000248590 0.001178394 0.002770115 84 8 0.001694455 -0.001506258 -0.001333624 85 6 0.000537031 0.000162082 0.000131281 86 1 -0.000355966 -0.000200004 0.000135635 87 1 0.000512767 0.000167719 -0.000595717 88 1 -0.000059850 -0.000072356 -0.000202923 89 7 -0.000157438 -0.000520966 0.001018886 90 1 0.000001015 -0.000751900 -0.000141902 91 1 -0.000036594 -0.000057911 0.000278877 ------------------------------------------------------------------- Cartesian Forces: Max 0.020964076 RMS 0.003076627 Leave Link 716 at Sat Jan 4 23:37:31 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. Internal Forces: Max 0.155349042 RMS 0.016703889 Search for a local minimum. Step number 18 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16704D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 17 DE= 1.05D-02 DEPred=-2.81D-03 R=-3.72D+00 Trust test=-3.72D+00 RLast= 5.55D-01 DXMaxT set to 1.26D+00 ITU= -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00258 0.00269 0.00310 0.00360 Eigenvalues --- 0.00374 0.00385 0.00423 0.00435 0.00461 Eigenvalues --- 0.00488 0.00498 0.00506 0.00603 0.00642 Eigenvalues --- 0.00660 0.00660 0.00663 0.00814 0.01117 Eigenvalues --- 0.01161 0.01211 0.01239 0.01301 0.01329 Eigenvalues --- 0.01362 0.01378 0.01398 0.01411 0.01424 Eigenvalues --- 0.01427 0.01442 0.01489 0.01552 0.01653 Eigenvalues --- 0.01746 0.01837 0.01953 0.02078 0.02128 Eigenvalues --- 0.02135 0.02139 0.02214 0.02281 0.02302 Eigenvalues --- 0.02351 0.02371 0.02402 0.02414 0.02441 Eigenvalues --- 0.02472 0.02481 0.02488 0.02551 0.02551 Eigenvalues --- 0.02560 0.02644 0.02710 0.02824 0.02963 Eigenvalues --- 0.03246 0.03740 0.03919 0.04216 0.04329 Eigenvalues --- 0.04521 0.04622 0.04785 0.04891 0.04956 Eigenvalues --- 0.05079 0.05218 0.05377 0.05468 0.05697 Eigenvalues --- 0.05899 0.05973 0.06140 0.06389 0.06474 Eigenvalues --- 0.06628 0.06811 0.06991 0.07001 0.07008 Eigenvalues --- 0.07016 0.07038 0.07535 0.07545 0.07550 Eigenvalues --- 0.07566 0.09435 0.09740 0.10130 0.10542 Eigenvalues --- 0.11021 0.11086 0.11793 0.12226 0.12604 Eigenvalues --- 0.13005 0.13136 0.13259 0.13616 0.14571 Eigenvalues --- 0.14895 0.15336 0.15519 0.15681 0.15843 Eigenvalues --- 0.15929 0.15965 0.15984 0.15985 0.15990 Eigenvalues --- 0.15993 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16007 0.16012 0.16041 0.16128 0.16344 Eigenvalues --- 0.16502 0.16927 0.17172 0.17632 0.17733 Eigenvalues --- 0.18684 0.18776 0.19154 0.20590 0.20852 Eigenvalues --- 0.21600 0.21971 0.21990 0.22050 0.22074 Eigenvalues --- 0.22105 0.22169 0.22561 0.22705 0.22759 Eigenvalues --- 0.23425 0.23512 0.23814 0.24250 0.24668 Eigenvalues --- 0.24859 0.24879 0.24903 0.24944 0.24970 Eigenvalues --- 0.24987 0.24991 0.24994 0.25000 0.25006 Eigenvalues --- 0.25038 0.25122 0.25181 0.25234 0.25312 Eigenvalues --- 0.25393 0.25720 0.28816 0.29009 0.29205 Eigenvalues --- 0.29319 0.29332 0.29455 0.29600 0.29809 Eigenvalues --- 0.30940 0.31550 0.31552 0.31554 0.31747 Eigenvalues --- 0.31999 0.33012 0.33298 0.33392 0.33465 Eigenvalues --- 0.34678 0.34723 0.34759 0.34809 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34823 0.35266 0.35753 0.35918 Eigenvalues --- 0.35932 0.35970 0.36004 0.36021 0.36030 Eigenvalues --- 0.36048 0.36054 0.36094 0.36103 0.36112 Eigenvalues --- 0.36138 0.36155 0.36431 0.36565 0.38017 Eigenvalues --- 0.41495 0.42921 0.44882 0.45481 0.45619 Eigenvalues --- 0.45965 0.45968 0.45972 0.45973 0.45973 Eigenvalues --- 0.45974 0.45983 0.47916 0.48229 0.50820 Eigenvalues --- 0.51245 0.51328 0.51369 0.51470 0.51548 Eigenvalues --- 0.53430 0.54042 0.54133 0.54833 0.54941 Eigenvalues --- 0.55119 0.56026 0.56295 0.56723 0.58328 Eigenvalues --- 0.58338 0.58480 0.91494 0.91503 0.91538 Eigenvalues --- 0.93055 0.96757 0.96993 0.97471 0.97786 Eigenvalues --- 2.31649 2.96990 RFO step: Lambda=-2.94794434D-02 EMin= 8.46170037D-04 Quartic linear search produced a step of -0.69529. Iteration 1 RMS(Cart)= 0.29532785 RMS(Int)= 0.00971838 Iteration 2 RMS(Cart)= 0.06291778 RMS(Int)= 0.00052362 Iteration 3 RMS(Cart)= 0.00121106 RMS(Int)= 0.00034653 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00034653 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034653 ITry= 1 IFail=0 DXMaxC= 1.93D+00 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76274 -0.00058 -0.00146 0.00540 0.00393 2.76667 R2 1.91230 0.00051 0.00014 -0.00018 -0.00004 1.91225 R3 2.58274 -0.00030 0.00057 -0.00667 -0.00610 2.57664 R4 2.91533 -0.02519 -0.00054 0.00112 0.00058 2.91591 R5 2.89818 0.01043 -0.00236 0.02207 0.01972 2.91790 R6 2.06109 0.00045 0.00018 0.00149 0.00167 2.06277 R7 2.33014 -0.02944 -0.00091 0.00400 0.00309 2.33323 R8 2.55301 -0.00552 0.00236 -0.01495 -0.01259 2.54041 R9 3.50374 -0.00651 -0.00396 0.02184 0.01788 3.52162 R10 2.06720 -0.00016 0.00059 -0.00304 -0.00245 2.06476 R11 2.06519 0.00006 0.00107 -0.00498 -0.00391 2.06128 R12 4.41745 0.03254 0.00046 0.01755 0.01801 4.43546 R13 2.75925 0.00123 -0.00131 0.00870 0.00739 2.76665 R14 1.91128 0.00024 0.00066 -0.00285 -0.00219 1.90909 R15 2.58203 -0.00163 0.00215 -0.01369 -0.01154 2.57048 R16 2.92201 0.00479 -0.00210 0.01270 0.01060 2.93261 R17 2.90105 0.03246 0.00119 -0.00180 -0.00061 2.90043 R18 2.06266 -0.00012 -0.00070 0.00420 0.00350 2.06616 R19 2.32314 0.00825 -0.00081 0.00824 0.00743 2.33057 R20 2.57008 -0.03418 -0.00127 0.00664 0.00537 2.57545 R21 3.50582 0.00161 -0.00073 0.00268 0.00195 3.50777 R22 2.06737 -0.00004 -0.00074 0.00324 0.00250 2.06988 R23 2.07030 -0.00081 0.00199 -0.01260 -0.01061 2.05969 R24 4.36449 0.03558 -0.00069 0.02452 0.02382 4.38831 R25 2.74917 0.00008 -0.00130 0.00674 0.00544 2.75461 R26 1.91089 0.00059 0.00050 -0.00119 -0.00069 1.91020 R27 2.58882 -0.00052 0.00095 -0.00688 -0.00594 2.58288 R28 2.91179 0.00037 0.00084 -0.00361 -0.00277 2.90902 R29 2.94247 -0.00035 0.00122 -0.01376 -0.01254 2.92994 R30 2.06814 -0.00031 0.00036 -0.00322 -0.00286 2.06527 R31 2.33533 0.00082 0.00093 -0.00456 -0.00362 2.33171 R32 2.53952 0.00259 -0.00069 0.00953 0.00884 2.54836 R33 2.82111 -0.00109 0.00035 -0.00307 -0.00272 2.81839 R34 2.07217 0.00031 -0.00003 0.00109 0.00107 2.07324 R35 2.07062 -0.00024 0.00050 -0.00368 -0.00317 2.06744 R36 2.61654 -0.00017 0.00011 0.00063 0.00070 2.61724 R37 2.59174 0.00028 -0.00062 0.00246 0.00179 2.59353 R38 2.55440 -0.00091 -0.00064 0.00295 0.00233 2.55673 R39 1.91246 0.00026 0.00019 -0.00034 -0.00015 1.91231 R40 2.60771 0.00009 -0.00006 0.00169 0.00163 2.60934 R41 2.04097 -0.00000 0.00004 -0.00027 -0.00023 2.04074 R42 2.50589 0.00023 -0.00010 0.00087 0.00081 2.50671 R43 2.04001 0.00007 0.00005 -0.00006 -0.00000 2.04001 R44 4.00161 0.00025 -0.00158 0.00781 0.00623 4.00784 R45 2.73899 0.00199 0.00051 0.00581 0.00632 2.74530 R46 1.92770 -0.00065 0.00129 -0.00841 -0.00712 1.92057 R47 2.58167 -0.00051 0.00096 -0.00558 -0.00462 2.57705 R48 2.92399 -0.00045 -0.00259 0.01458 0.01200 2.93599 R49 2.92458 0.00041 -0.00186 0.01508 0.01322 2.93780 R50 2.06614 0.00016 0.00042 -0.00140 -0.00099 2.06515 R51 2.32704 -0.00013 -0.00000 -0.00008 -0.00009 2.32695 R52 2.54930 0.00157 -0.00089 0.00956 0.00867 2.55796 R53 2.82633 -0.00041 0.00097 -0.00383 -0.00286 2.82347 R54 2.06747 0.00058 0.00043 -0.00144 -0.00101 2.06647 R55 2.07006 -0.00004 0.00000 0.00060 0.00061 2.07066 R56 2.62152 0.00048 0.00022 -0.00409 -0.00387 2.61765 R57 2.59040 -0.00238 -0.00081 0.00488 0.00408 2.59448 R58 2.55344 0.00164 -0.00018 0.00233 0.00213 2.55557 R59 1.91213 0.00024 0.00019 -0.00049 -0.00029 1.91184 R60 2.61633 -0.00164 -0.00004 0.00007 0.00003 2.61636 R61 2.03805 0.00059 -0.00056 0.00465 0.00409 2.04213 R62 2.50467 -0.00041 0.00037 -0.00266 -0.00230 2.50237 R63 2.04014 -0.00007 0.00003 -0.00065 -0.00061 2.03953 R64 4.00888 -0.00122 -0.00153 0.01118 0.00965 4.01854 R65 2.32883 -0.00088 -0.00006 -0.00063 -0.00069 2.32813 R66 2.87363 -0.00129 0.00009 -0.00423 -0.00414 2.86948 R67 2.07219 -0.00009 0.00000 -0.00027 -0.00026 2.07193 R68 2.06652 0.00008 0.00016 -0.00040 -0.00024 2.06628 R69 2.06457 -0.00009 0.00013 -0.00111 -0.00097 2.06360 R70 1.90816 0.00017 -0.00016 0.00070 0.00054 1.90870 R71 1.91316 0.00020 -0.00019 0.00048 0.00029 1.91345 R72 2.32840 0.00026 -0.00068 0.00227 0.00159 2.32999 R73 2.87327 -0.00055 -0.00040 -0.00068 -0.00109 2.87218 R74 2.07207 -0.00005 -0.00002 -0.00011 -0.00013 2.07194 R75 2.06644 0.00025 0.00007 0.00047 0.00054 2.06698 R76 2.06453 -0.00004 0.00008 -0.00085 -0.00077 2.06376 R77 1.91561 -0.00830 -0.00413 0.02574 0.02161 1.93722 R78 1.91481 -0.00012 -0.00050 0.00258 0.00209 1.91689 R79 2.32558 -0.00013 -0.00035 0.00114 0.00079 2.32637 R80 2.86801 -0.00085 -0.00020 -0.00228 -0.00248 2.86553 R81 2.07187 -0.00008 0.00005 -0.00056 -0.00051 2.07137 R82 2.06662 0.00012 0.00003 0.00026 0.00029 2.06692 R83 2.06417 -0.00005 0.00012 -0.00103 -0.00091 2.06326 R84 1.91012 -0.00013 0.00007 -0.00082 -0.00076 1.90937 R85 1.91164 -0.00021 -0.00004 0.00000 -0.00004 1.91160 R86 2.33184 -0.00220 -0.00044 -0.00064 -0.00109 2.33075 R87 2.86834 -0.00023 -0.00029 -0.00043 -0.00072 2.86762 R88 2.07113 0.00035 -0.00016 0.00233 0.00217 2.07330 R89 2.06412 0.00049 -0.00076 0.00470 0.00393 2.06805 R90 2.06577 -0.00019 0.00011 -0.00178 -0.00166 2.06411 R91 1.90769 0.00017 0.00011 -0.00054 -0.00042 1.90727 R92 1.91054 -0.00009 -0.00022 0.00077 0.00055 1.91109 A1 2.03824 0.00125 -0.00086 0.01293 0.01207 2.05031 A2 2.14794 -0.00159 0.00102 -0.01232 -0.01130 2.13664 A3 2.07116 0.00040 0.00080 -0.00024 0.00056 2.07172 A4 1.88519 -0.00304 0.00871 -0.04789 -0.04059 1.84460 A5 1.94471 -0.00843 -0.00644 0.01468 0.00832 1.95303 A6 1.84434 0.00612 0.00464 -0.00986 -0.00599 1.83836 A7 1.93022 0.02492 -0.01497 0.10354 0.08889 2.01911 A8 1.93568 -0.01344 0.00420 -0.03311 -0.02911 1.90656 A9 1.92187 -0.00737 0.00473 -0.03364 -0.02848 1.89339 A10 2.11345 -0.00693 -0.00448 0.02880 0.02419 2.13764 A11 2.02101 0.00486 0.00158 -0.00809 -0.00659 2.01442 A12 2.14422 0.00211 0.00453 -0.02583 -0.02134 2.12287 A13 1.93857 -0.02412 -0.00268 0.03190 0.02748 1.96605 A14 1.89738 -0.02910 0.00780 -0.06308 -0.05500 1.84238 A15 1.89992 0.04095 -0.00888 0.06031 0.05000 1.94992 A16 1.91690 0.01574 0.00995 -0.05829 -0.04846 1.86844 A17 1.91508 -0.00078 -0.00681 0.03303 0.02368 1.93876 A18 1.89533 -0.00230 0.00042 -0.00444 -0.00295 1.89238 A19 1.78782 0.15535 -0.01175 0.09966 0.08790 1.87572 A20 2.06324 -0.00080 0.00025 -0.00442 -0.00417 2.05906 A21 2.14754 0.00090 -0.00108 0.00805 0.00696 2.15450 A22 2.07167 -0.00009 0.00074 -0.00329 -0.00256 2.06911 A23 1.88200 -0.01894 0.00424 -0.02213 -0.01783 1.86417 A24 1.94062 -0.02281 -0.00086 -0.00036 -0.00120 1.93942 A25 1.84171 0.01342 -0.00012 0.00212 0.00203 1.84374 A26 2.03489 0.06526 0.00185 0.00896 0.01075 2.04564 A27 1.84833 -0.02395 -0.00712 0.02920 0.02212 1.87045 A28 1.90466 -0.01702 0.00153 -0.01689 -0.01547 1.88919 A29 2.09781 -0.01831 0.00172 -0.01594 -0.01422 2.08359 A30 2.03734 0.02736 -0.00088 0.01065 0.00977 2.04712 A31 2.14127 -0.00902 -0.00045 0.00492 0.00447 2.14574 A32 1.93996 -0.00599 0.00313 -0.01032 -0.00748 1.93249 A33 1.87983 -0.03985 -0.00125 -0.00950 -0.01122 1.86861 A34 1.93080 0.04254 -0.00041 0.01408 0.01363 1.94443 A35 1.91798 0.01070 0.00779 -0.04555 -0.03814 1.87984 A36 1.92555 -0.00815 -0.00244 0.01443 0.01204 1.93759 A37 1.86777 0.00030 -0.00710 0.03732 0.03031 1.89808 A38 1.78089 0.13095 0.00392 0.01197 0.01589 1.79678 A39 2.06983 0.00027 0.00094 0.00075 0.00174 2.07158 A40 2.10580 -0.00022 0.00035 0.00181 0.00221 2.10801 A41 2.07928 -0.00001 0.00277 -0.00999 -0.00717 2.07211 A42 1.97492 -0.00025 0.00211 -0.01104 -0.00889 1.96603 A43 1.89047 -0.00007 -0.00207 0.01771 0.01563 1.90611 A44 1.90200 0.00051 -0.00282 0.01464 0.01184 1.91384 A45 1.93689 0.00133 0.00170 -0.00752 -0.00583 1.93107 A46 1.84196 -0.00106 -0.00049 -0.00298 -0.00351 1.83846 A47 1.91677 -0.00049 0.00158 -0.01143 -0.00997 1.90681 A48 2.10156 -0.00080 0.00005 -0.00212 -0.00215 2.09941 A49 2.02719 0.00025 -0.00088 0.00681 0.00585 2.03304 A50 2.15176 0.00061 0.00044 -0.00264 -0.00228 2.14948 A51 2.01151 -0.00448 0.00158 -0.02773 -0.02617 1.98534 A52 1.87035 0.00052 -0.00019 0.00925 0.00905 1.87940 A53 1.89728 0.00240 0.00013 0.00464 0.00468 1.90196 A54 1.92469 0.00194 0.00014 0.00602 0.00619 1.93088 A55 1.88878 0.00032 -0.00122 0.00444 0.00316 1.89194 A56 1.86596 -0.00044 -0.00057 0.00558 0.00495 1.87091 A57 2.16758 -0.00084 -0.00077 0.00406 0.00342 2.17100 A58 2.28509 0.00029 0.00018 -0.00127 -0.00097 2.28412 A59 1.83018 0.00053 0.00045 -0.00257 -0.00236 1.82781 A60 1.89474 -0.00019 -0.00004 0.00018 -0.00018 1.89456 A61 2.20281 0.00026 0.00011 0.00061 0.00066 2.20347 A62 2.18501 0.00000 -0.00019 0.00037 0.00012 2.18513 A63 1.91834 -0.00072 -0.00078 0.00434 0.00310 1.92144 A64 2.25268 0.00017 0.00019 -0.00275 -0.00269 2.24999 A65 2.11216 0.00056 0.00055 -0.00144 -0.00102 2.11114 A66 1.92434 0.00026 -0.00043 0.00262 0.00208 1.92643 A67 2.16027 -0.00018 0.00030 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-0.00449 0.01639 0.01187 -3.10081 D110 3.11924 -0.00263 0.00433 -0.04901 -0.04473 3.07451 D111 -0.02619 -0.00040 -0.00050 -0.00235 -0.00289 -0.02908 D112 0.00534 -0.00193 0.00946 -0.05814 -0.04871 -0.04337 D113 -3.14009 0.00029 0.00463 -0.01148 -0.00688 3.13622 D114 0.00774 -0.00135 0.00316 -0.02399 -0.02083 -0.01310 D115 -3.12551 -0.00150 0.00270 -0.02732 -0.02459 3.13309 D116 3.11304 0.00052 0.00002 0.00905 0.00902 3.12207 D117 -0.02020 0.00037 -0.00044 0.00573 0.00527 -0.01494 D118 -0.00085 0.00117 -0.00776 0.04499 0.03725 0.03639 D119 -2.91895 0.00217 -0.00255 0.03320 0.03069 -2.88826 D120 -3.13897 -0.00085 -0.00339 0.00272 -0.00071 -3.13968 D121 0.22612 0.00015 0.00183 -0.00907 -0.00727 0.21886 D122 -0.00424 0.00013 0.00275 -0.01241 -0.00965 -0.01389 D123 2.90889 -0.00093 -0.00216 -0.00548 -0.00759 2.90129 D124 3.12878 0.00028 0.00322 -0.00900 -0.00579 3.12298 D125 -0.24128 -0.00078 -0.00168 -0.00207 -0.00374 -0.24501 D126 -0.28540 0.04325 0.01026 -0.01255 -0.00229 -0.28769 D127 -2.62621 -0.04676 0.01603 -0.06372 -0.04771 -2.67391 D128 1.56756 -0.00454 0.00225 0.00346 0.00568 1.57324 D129 3.12546 0.04444 0.01608 -0.02276 -0.00665 3.11881 D130 0.78465 -0.04557 0.02186 -0.07393 -0.05206 0.73259 D131 -1.30478 -0.00335 0.00807 -0.00675 0.00133 -1.30345 D132 1.74846 0.00008 0.02541 -0.04474 -0.01922 1.72924 D133 -0.39460 -0.00049 0.03357 -0.08150 -0.04786 -0.44246 D134 -2.50487 0.00044 0.02557 -0.04454 -0.01929 -2.52416 D135 -1.47755 -0.00040 0.02241 -0.03512 -0.01251 -1.49006 D136 2.66258 -0.00096 0.03057 -0.07188 -0.04115 2.62143 D137 0.55231 -0.00003 0.02257 -0.03492 -0.01258 0.53973 D138 0.01247 0.00083 -0.00604 0.02856 0.02252 0.03499 D139 3.13158 0.00072 -0.00333 0.00570 0.00250 3.13408 D140 3.06886 0.00051 -0.00942 0.04059 0.03104 3.09990 D141 -0.09521 0.00041 -0.00671 0.01773 0.01102 -0.08419 D142 2.90487 0.00062 -0.00686 -0.00536 -0.01229 2.89258 D143 -0.28830 0.00101 -0.00799 0.00182 -0.00624 -0.29454 D144 -1.19799 -0.00111 -0.01298 0.02125 0.00841 -1.18958 D145 1.89202 -0.00071 -0.01411 0.02843 0.01446 1.90649 D146 0.83185 0.00024 -0.01218 0.02522 0.01296 0.84481 D147 -2.36132 0.00064 -0.01331 0.03240 0.01902 -2.34231 D148 -1.03578 0.00140 -0.00457 0.02117 0.01665 -1.01912 D149 1.09678 0.00008 -0.00209 0.00182 -0.00026 1.09652 D150 3.12641 0.00002 -0.00061 -0.00516 -0.00589 3.12051 D151 3.04238 0.00035 0.00538 -0.02798 -0.02248 3.01990 D152 -1.10825 -0.00096 0.00786 -0.04734 -0.03939 -1.14764 D153 0.92138 -0.00102 0.00934 -0.05431 -0.04503 0.87635 D154 1.06883 -0.00022 0.00669 -0.03971 -0.03298 1.03585 D155 -3.08180 -0.00153 0.00917 -0.05907 -0.04990 -3.13170 D156 -1.05217 -0.00159 0.01064 -0.06604 -0.05553 -1.10770 D157 0.12819 -0.00037 -0.00201 -0.01189 -0.01390 0.11430 D158 3.13242 -0.00031 0.00863 -0.02513 -0.01650 3.11592 D159 -3.06712 -0.00001 -0.00325 -0.00426 -0.00751 -3.07463 D160 -0.06289 0.00005 0.00739 -0.01750 -0.01011 -0.07300 D161 -1.16081 -0.00288 0.02477 -0.05697 -0.03217 -1.19298 D162 1.99574 -0.00338 0.02516 -0.06015 -0.03498 1.96076 D163 2.97978 -0.00066 0.02213 -0.03751 -0.01535 2.96444 D164 -0.14685 -0.00116 0.02252 -0.04069 -0.01816 -0.16501 D165 0.92145 0.00002 0.01912 -0.01216 0.00694 0.92839 D166 -2.20519 -0.00048 0.01951 -0.01534 0.00413 -2.20106 D167 -3.12781 -0.00064 0.00588 -0.03432 -0.02838 3.12699 D168 -0.01738 -0.00028 0.00150 -0.00597 -0.00450 -0.02187 D169 0.00231 -0.00031 0.00556 -0.03189 -0.02625 -0.02393 D170 3.11275 0.00006 0.00118 -0.00354 -0.00236 3.11039 D171 3.13229 0.00093 -0.00431 0.01743 0.01312 -3.13777 D172 -0.04770 0.00040 -0.00388 0.02000 0.01610 -0.03160 D173 0.00367 0.00045 -0.00399 0.01461 0.01062 0.01429 D174 3.10687 -0.00008 -0.00355 0.01718 0.01360 3.12047 D175 -0.00778 0.00006 -0.00527 0.03893 0.03376 0.02597 D176 3.13811 0.00060 -0.00101 0.01403 0.01304 -3.13203 D177 -3.11880 -0.00029 -0.00103 0.01139 0.01037 -3.10843 D178 0.02709 0.00025 0.00322 -0.01350 -0.01034 0.01675 D179 -0.00835 -0.00043 0.00094 0.00818 0.00910 0.00075 D180 3.00496 -0.00043 -0.00479 0.01310 0.00823 3.01319 D181 -3.11436 0.00005 0.00057 0.00560 0.00617 -3.10818 D182 -0.10105 0.00005 -0.00517 0.01052 0.00531 -0.09574 D183 0.00981 0.00022 0.00267 -0.02888 -0.02619 -0.01638 D184 -2.99139 0.00117 0.01047 -0.03832 -0.02790 -3.01928 D185 -3.13621 -0.00034 -0.00173 -0.00320 -0.00492 -3.14113 D186 0.14577 0.00062 0.00607 -0.01265 -0.00662 0.13915 D187 1.04369 -0.04465 -0.00917 0.00204 -0.00705 1.03664 D188 -2.83133 0.04310 -0.01493 0.05226 0.03715 -2.79418 D189 -0.89679 0.00001 -0.00346 0.00688 0.00352 -0.89327 D190 -2.25901 -0.04523 -0.01724 0.00993 -0.00722 -2.26623 D191 0.14916 0.04252 -0.02300 0.06016 0.03697 0.18613 D192 2.08370 -0.00056 -0.01153 0.01477 0.00334 2.08705 D193 -1.70008 -0.00008 0.01079 -0.01907 -0.00826 -1.70834 D194 0.40256 -0.00002 0.01016 -0.01641 -0.00623 0.39633 D195 2.53192 -0.00008 0.00972 -0.01613 -0.00639 2.52553 D196 1.43586 -0.00008 0.01236 -0.02597 -0.01362 1.42225 D197 -2.74468 -0.00002 0.01174 -0.02331 -0.01159 -2.75627 D198 -0.61532 -0.00008 0.01129 -0.02302 -0.01175 -0.62707 D199 -1.68385 -0.00010 0.01120 -0.02321 -0.01201 -1.69587 D200 0.41976 -0.00007 0.01028 -0.01994 -0.00967 0.41010 D201 2.54724 -0.00007 0.01027 -0.02064 -0.01038 2.53687 D202 1.43935 -0.00013 0.01054 -0.02035 -0.00980 1.42955 D203 -2.74022 -0.00010 0.00962 -0.01707 -0.00745 -2.74767 D204 -0.61274 -0.00010 0.00961 -0.01778 -0.00816 -0.62090 D205 -1.65304 -0.00015 0.00978 -0.02246 -0.01268 -1.66572 D206 0.44817 -0.00008 0.00942 -0.02059 -0.01118 0.43699 D207 2.57703 -0.00010 0.00885 -0.01932 -0.01048 2.56655 D208 1.44547 -0.00004 0.00939 -0.01565 -0.00626 1.43921 D209 -2.73651 0.00002 0.00902 -0.01378 -0.00476 -2.74126 D210 -0.60765 0.00000 0.00845 -0.01252 -0.00406 -0.61171 D211 -1.74589 0.00001 0.01429 -0.01836 -0.00403 -1.74992 D212 0.35245 0.00004 0.01466 -0.02159 -0.00688 0.34556 D213 2.48739 -0.00004 0.01284 -0.01388 -0.00100 2.48638 D214 1.37329 -0.00013 0.01698 -0.04137 -0.02443 1.34886 D215 -2.81156 -0.00010 0.01736 -0.04460 -0.02728 -2.83884 D216 -0.67662 -0.00018 0.01553 -0.03689 -0.02140 -0.69802 Item Value Threshold Converged? Maximum Force 0.155349 0.000450 NO RMS Force 0.016704 0.000300 NO Maximum Displacement 1.931146 0.001800 NO RMS Displacement 0.351270 0.001200 NO Predicted change in Energy=-2.023610D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:37:31 2025, MaxMem= 4026531840 cpu: 2.7 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.963173 3.790194 -0.687138 2 6 0 2.620447 3.979225 -1.239249 3 6 0 2.522997 5.477360 -1.595693 4 8 0 2.454597 6.360439 -0.735488 5 6 0 1.526665 3.444726 -0.289434 6 16 0 -0.123122 3.248053 -1.133460 7 1 0 4.190914 4.284228 0.166120 8 1 0 2.600179 3.389037 -2.157285 9 1 0 1.856940 2.445775 0.005247 10 1 0 1.437374 4.057238 0.608712 11 7 0 -2.119676 9.546227 0.536096 12 6 0 -1.722354 8.423776 1.387957 13 6 0 -0.322004 8.768907 1.960844 14 8 0 -0.238898 9.434439 2.995806 15 6 0 -1.867264 7.088023 0.645993 16 16 0 -1.755676 5.663220 1.830513 17 1 0 -1.515453 9.793016 -0.235014 18 1 0 -2.423967 8.427386 2.226508 19 1 0 -2.868291 7.074174 0.201578 20 1 0 -1.129058 6.993104 -0.150257 21 7 0 -3.329827 -3.644557 1.847856 22 6 0 -3.489833 -2.199330 1.745154 23 6 0 -3.716759 -1.729559 0.296868 24 8 0 -4.381674 -0.715544 0.068525 25 6 0 -2.246624 -1.503621 2.356980 26 6 0 -2.297963 -0.014564 2.290374 27 7 0 -3.067717 0.779680 3.123942 28 6 0 -1.676510 0.868460 1.443231 29 6 0 -2.927702 2.069325 2.739596 30 7 0 -2.095148 2.156817 1.710625 31 1 0 -2.473996 -4.011339 2.241311 32 1 0 -4.382871 -1.888488 2.293132 33 1 0 -2.153907 -1.841097 3.396770 34 1 0 -1.352084 -1.842420 1.825996 35 1 0 -3.637434 0.459901 3.896736 36 1 0 -0.983027 0.664935 0.640818 37 1 0 -3.429472 2.895275 3.220651 38 7 0 -7.033334 0.501149 -0.292701 39 6 0 -7.428490 1.103732 -1.554141 40 6 0 -8.359539 0.244026 -2.452976 41 8 0 -8.946826 0.772020 -3.397745 42 6 0 -6.192345 1.526321 -2.396876 43 6 0 -5.291309 2.496368 -1.704393 44 7 0 -5.650026 3.804724 -1.424559 45 6 0 -4.010323 2.378660 -1.224622 46 6 0 -4.622993 4.403733 -0.780163 47 7 0 -3.601662 3.570801 -0.651308 48 1 0 -6.123665 0.054897 -0.213476 49 1 0 -8.017392 1.990748 -1.307812 50 1 0 -5.608007 0.638002 -2.652301 51 1 0 -6.555100 1.951300 -3.339461 52 1 0 -6.527537 4.247471 -1.664323 53 1 0 -3.372595 1.506261 -1.229843 54 1 0 -4.647647 5.427811 -0.440334 55 30 0 -1.784032 3.814773 0.425157 56 6 0 4.973331 3.217196 -1.401552 57 8 0 4.786230 2.729023 -2.517120 58 6 0 6.337176 3.237656 -0.734283 59 1 0 6.915581 4.080764 -1.130202 60 1 0 6.284355 3.338758 0.353179 61 1 0 6.868334 2.318066 -0.988664 62 7 0 2.681164 5.772155 -2.897731 63 1 0 2.715469 5.050751 -3.603833 64 1 0 2.677057 6.738552 -3.199929 65 6 0 -3.235041 10.293955 0.753165 66 8 0 -4.017061 10.066383 1.678851 67 6 0 -3.436199 11.446473 -0.217050 68 1 0 -3.058003 12.370687 0.235659 69 1 0 -2.924748 11.300178 -1.172779 70 1 0 -4.506206 11.574456 -0.394177 71 7 0 0.761876 8.436420 1.204492 72 1 0 0.745352 7.764878 0.430122 73 1 0 1.667659 8.621102 1.622118 74 6 0 -4.406101 -4.477957 1.724490 75 8 0 -5.511057 -4.044132 1.398323 76 6 0 -4.129790 -5.949233 1.966110 77 1 0 -3.947664 -6.441128 1.003640 78 1 0 -3.262865 -6.126739 2.608959 79 1 0 -5.014505 -6.405394 2.414765 80 7 0 -3.104679 -2.443344 -0.669785 81 1 0 -2.644824 -3.318687 -0.461933 82 1 0 -3.227151 -2.182333 -1.639402 83 6 0 -7.807218 0.588589 0.826754 84 8 0 -8.904103 1.152567 0.825938 85 6 0 -7.240193 -0.109415 2.049053 86 1 0 -7.736675 -1.080433 2.168842 87 1 0 -6.162691 -0.285979 1.975242 88 1 0 -7.463686 0.489308 2.934862 89 7 0 -8.438065 -1.079198 -2.178769 90 1 0 -7.994112 -1.480515 -1.366057 91 1 0 -9.052094 -1.663533 -2.730369 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0561555 0.0287763 0.0226243 Leave Link 202 at Sat Jan 4 23:37:31 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7449.5761368453 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6963 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.84D-11 GePol: Maximum weight of points = 0.21396 GePol: Number of points with low weight = 493 GePol: Fraction of low-weight points (<1% of avg) = 7.08% GePol: Cavity surface area = 885.723 Ang**2 GePol: Cavity volume = 984.584 Ang**3 Leave Link 301 at Sat Jan 4 23:37:31 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26364 LenP2D= 80576. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.10D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 793 793 793 793 793 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:37:32 2025, MaxMem= 4026531840 cpu: 21.7 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:37:32 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= -0.003082 0.037881 0.092613 Rot= 0.999992 0.001530 0.003692 -0.000057 Ang= 0.46 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.011892 0.039296 0.070745 Rot= 0.999995 0.001389 0.002815 -0.000628 Ang= 0.37 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.05D-01 Max alpha theta= 6.245 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Jan 4 23:37:33 2025, MaxMem= 4026531840 cpu: 25.9 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 145450107. Iteration 1 A*A^-1 deviation from unit magnitude is 2.01D-14 for 1724. Iteration 1 A*A^-1 deviation from orthogonality is 6.16D-15 for 5245 2299. Iteration 1 A^-1*A deviation from unit magnitude is 1.72D-14 for 1724. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-14 for 6963 6526. E= -3298.33038012697 DIIS: error= 1.05D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.33038012697 IErMin= 1 ErrMin= 1.05D-02 ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-01 BMatP= 2.02D-01 IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.982 Goal= None Shift= 0.000 GapD= 85.982 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.23D-04 MaxDP=5.78D-02 OVMax= 9.34D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.61D-04 CP: 9.98D-01 E= -3298.49103504285 Delta-E= -0.160654915877 Rises=F Damp=T DIIS: error= 5.75D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.49103504285 IErMin= 2 ErrMin= 5.75D-03 ErrMax= 5.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-02 BMatP= 2.02D-01 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.75D-02 Coeff-Com: -0.973D+00 0.197D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.917D+00 0.192D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.53D-04 MaxDP=3.80D-02 DE=-1.61D-01 OVMax= 6.30D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.69D-04 CP: 9.95D-01 2.05D+00 E= -3298.64925123645 Delta-E= -0.158216193604 Rises=F Damp=F DIIS: error= 7.08D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.64925123645 IErMin= 2 ErrMin= 5.75D-03 ErrMax= 7.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-02 BMatP= 5.74D-02 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.08D-02 Coeff-Com: -0.694D+00 0.130D+01 0.398D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.645D+00 0.120D+01 0.441D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=4.63D-02 DE=-1.58D-01 OVMax= 4.53D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 6.52D-05 CP: 9.95D-01 2.14D+00 3.47D-01 E= -3298.66912005505 Delta-E= -0.019868818594 Rises=F Damp=F DIIS: error= 1.70D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.66912005505 IErMin= 4 ErrMin= 1.70D-03 ErrMax= 1.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 2.77D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: -0.242D+00 0.447D+00 0.241D+00 0.554D+00 Coeff-En: 0.000D+00 0.000D+00 0.223D-02 0.998D+00 Coeff: -0.238D+00 0.440D+00 0.237D+00 0.562D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.36D-05 MaxDP=8.85D-03 DE=-1.99D-02 OVMax= 1.26D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.17D-05 CP: 9.95D-01 2.14D+00 4.69D-01 7.17D-01 E= -3298.67011242912 Delta-E= -0.000992374069 Rises=F Damp=F DIIS: error= 4.23D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.67011242912 IErMin= 5 ErrMin= 4.23D-04 ErrMax= 4.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-05 BMatP= 1.36D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.23D-03 Coeff-Com: -0.392D-01 0.707D-01 0.760D-01 0.326D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.131D-01 0.987D+00 Coeff: -0.390D-01 0.704D-01 0.757D-01 0.325D+00 0.568D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.03D-03 DE=-9.92D-04 OVMax= 2.49D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.61D-06 CP: 9.95D-01 2.14D+00 4.60D-01 8.02D-01 6.90D-01 E= -3298.67019472020 Delta-E= -0.000082291082 Rises=F Damp=F DIIS: error= 6.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.67019472020 IErMin= 6 ErrMin= 6.20D-05 ErrMax= 6.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-06 BMatP= 9.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-02-0.985D-02 0.871D-02 0.786D-01 0.224D+00 0.693D+00 Coeff: 0.490D-02-0.985D-02 0.871D-02 0.786D-01 0.224D+00 0.693D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=3.66D-04 DE=-8.23D-05 OVMax= 5.17D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 9.95D-01 2.14D+00 4.62D-01 8.16D-01 7.37D-01 CP: 7.87D-01 E= -3298.67019707880 Delta-E= -0.000002358600 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.67019707880 IErMin= 7 ErrMin= 3.76D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 3.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.709D-02-0.135D-01-0.284D-02 0.123D-01 0.763D-01 0.419D+00 Coeff-Com: 0.501D+00 Coeff: 0.709D-02-0.135D-01-0.284D-02 0.123D-01 0.763D-01 0.419D+00 Coeff: 0.501D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.40D-04 DE=-2.36D-06 OVMax= 1.70D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.73D-07 CP: 9.95D-01 2.14D+00 4.62D-01 8.20D-01 7.43D-01 CP: 8.68D-01 6.45D-01 E= -3298.67019786178 Delta-E= -0.000000782982 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.67019786178 IErMin= 8 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-02-0.700D-02-0.244D-02-0.275D-03 0.235D-01 0.177D+00 Coeff-Com: 0.288D+00 0.518D+00 Coeff: 0.372D-02-0.700D-02-0.244D-02-0.275D-03 0.235D-01 0.177D+00 Coeff: 0.288D+00 0.518D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=6.15D-05 DE=-7.83D-07 OVMax= 6.70D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.34D-07 CP: 9.95D-01 2.14D+00 4.62D-01 8.20D-01 7.48D-01 CP: 8.78D-01 7.03D-01 7.15D-01 E= -3298.67019793342 Delta-E= -0.000000071634 Rises=F Damp=F DIIS: error= 4.51D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.67019793342 IErMin= 9 ErrMin= 4.51D-06 ErrMax= 4.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-09 BMatP= 9.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-03-0.337D-03-0.564D-03-0.321D-02-0.615D-02-0.960D-02 Coeff-Com: 0.264D-01 0.267D+00 0.726D+00 Coeff: 0.193D-03-0.337D-03-0.564D-03-0.321D-02-0.615D-02-0.960D-02 Coeff: 0.264D-01 0.267D+00 0.726D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=1.79D-05 DE=-7.16D-08 OVMax= 3.31D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.77D-08 CP: 9.95D-01 2.14D+00 4.62D-01 8.21D-01 7.49D-01 CP: 8.87D-01 7.20D-01 8.42D-01 8.26D-01 E= -3298.67019794308 Delta-E= -0.000000009666 Rises=F Damp=F DIIS: error= 8.81D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.67019794308 IErMin=10 ErrMin= 8.81D-07 ErrMax= 8.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-10 BMatP= 9.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.253D-03-0.152D-03-0.167D-02-0.463D-02-0.155D-01 Coeff-Com: -0.409D-02 0.106D+00 0.372D+00 0.548D+00 Coeff: -0.127D-03 0.253D-03-0.152D-03-0.167D-02-0.463D-02-0.155D-01 Coeff: -0.409D-02 0.106D+00 0.372D+00 0.548D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=4.17D-06 DE=-9.67D-09 OVMax= 4.63D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.55D-08 CP: 9.95D-01 2.14D+00 4.62D-01 8.21D-01 7.49D-01 CP: 8.87D-01 7.28D-01 8.51D-01 8.57D-01 7.36D-01 E= -3298.67019794368 Delta-E= -0.000000000597 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.67019794368 IErMin=11 ErrMin= 3.34D-07 ErrMax= 3.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 9.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.980D-04 0.189D-03-0.144D-04-0.523D-03-0.185D-02-0.750D-02 Coeff-Com: -0.545D-02 0.258D-01 0.118D+00 0.318D+00 0.553D+00 Coeff: -0.980D-04 0.189D-03-0.144D-04-0.523D-03-0.185D-02-0.750D-02 Coeff: -0.545D-02 0.258D-01 0.118D+00 0.318D+00 0.553D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.28D-06 DE=-5.97D-10 OVMax= 1.87D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.73D-09 CP: 9.95D-01 2.14D+00 4.62D-01 8.21D-01 7.49D-01 CP: 8.88D-01 7.27D-01 8.56D-01 8.69D-01 7.65D-01 CP: 7.74D-01 E= -3298.67019794375 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 7.33D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3298.67019794375 IErMin=12 ErrMin= 7.33D-08 ErrMax= 7.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-04 0.664D-04 0.822D-05-0.776D-04-0.425D-03-0.200D-02 Coeff-Com: -0.225D-02 0.103D-02 0.190D-01 0.104D+00 0.285D+00 0.595D+00 Coeff: -0.347D-04 0.664D-04 0.822D-05-0.776D-04-0.425D-03-0.200D-02 Coeff: -0.225D-02 0.103D-02 0.190D-01 0.104D+00 0.285D+00 0.595D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.85D-09 MaxDP=4.25D-07 DE=-6.91D-11 OVMax= 5.58D-07 Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -3298.67019794 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0284 KE= 3.207696033086D+03 PE=-2.266815022743D+04 EE= 8.712207859559D+03 Leave Link 502 at Sat Jan 4 23:38:58 2025, MaxMem= 4026531840 cpu: 1925.8 elap: 85.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:38:58 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= 42778 NPrTT= 267116 LenC2= 26364 LenP2D= 80576. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 322 Leave Link 701 at Sat Jan 4 23:39:01 2025, MaxMem= 4026531840 cpu: 71.2 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:39:01 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:39:13 2025, MaxMem= 4026531840 cpu: 285.1 elap: 11.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 1.62502114D+00-8.60991245D+00-5.91655927D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002678103 -0.000147622 0.004185838 2 6 -0.002325476 0.001947307 -0.002078362 3 6 0.002073987 0.004004020 0.006963127 4 8 -0.006131796 -0.002210203 0.005902070 5 6 0.002004523 -0.003276412 -0.004765560 6 16 0.002313815 0.005001495 -0.000751287 7 1 -0.000861231 0.000107096 0.000579421 8 1 0.000249183 -0.000806001 0.000698978 9 1 0.000342889 0.000036633 0.003180957 10 1 0.000258829 0.002960067 -0.000005358 11 7 0.002987968 -0.002126271 -0.001198639 12 6 0.001846004 0.001785685 -0.001374508 13 6 -0.005211628 0.001570135 0.000021017 14 8 0.002979495 -0.004936395 -0.003671775 15 6 -0.005218053 -0.001081794 0.005892683 16 16 0.002640242 0.000474043 -0.000135948 17 1 0.000802260 -0.000122406 -0.001172226 18 1 0.002951606 0.001586170 -0.000172922 19 1 0.002906061 0.001466893 -0.002699814 20 1 0.000467911 -0.001412661 -0.003448578 21 7 0.001264226 0.003185811 0.001736883 22 6 0.000897108 -0.002074687 -0.001907425 23 6 -0.000100876 -0.004232573 -0.002804357 24 8 -0.001328516 0.002223536 -0.000494398 25 6 0.000260179 -0.000896151 0.001467086 26 6 0.004980362 0.003504763 0.001818682 27 7 -0.001051620 0.000820134 -0.001899308 28 6 -0.002485853 -0.001160780 -0.002683412 29 6 -0.000332815 -0.000662155 0.000413198 30 7 0.001513935 -0.001206791 0.003142923 31 1 0.001181295 0.000202973 0.000221448 32 1 -0.000957039 -0.001529880 0.000167424 33 1 0.000066637 0.000061184 -0.000128826 34 1 0.000859961 0.000131121 -0.000298371 35 1 -0.000474846 0.000150997 -0.000001868 36 1 -0.000392293 -0.000194808 -0.000474327 37 1 -0.000136831 0.000041610 -0.000011201 38 7 0.000479472 -0.002909564 -0.003760490 39 6 -0.001076755 -0.000093083 -0.000195040 40 6 0.000864477 -0.000626799 0.000028997 41 8 0.000766313 0.000763643 0.000901681 42 6 -0.000560663 -0.000608175 0.001686809 43 6 0.003041533 0.001918756 -0.001361727 44 7 0.001137326 -0.000169054 0.002884076 45 6 0.000482951 -0.003147117 0.000108112 46 6 -0.000308896 0.004606571 -0.001895519 47 7 -0.001971631 -0.003179645 -0.000498755 48 1 0.002704770 -0.000550971 -0.001363455 49 1 -0.001556958 0.000380503 -0.001180697 50 1 0.000825245 -0.001053803 0.000157901 51 1 -0.001381408 -0.000881496 0.000599507 52 1 -0.000175459 0.000631981 0.000587892 53 1 -0.001160485 0.000636179 0.000154806 54 1 -0.000500725 0.000196428 -0.000068085 55 30 0.002395718 -0.001053233 -0.000084508 56 6 -0.001446856 -0.000514972 -0.001239567 57 8 0.002964322 -0.001411032 -0.001251166 58 6 0.000062552 0.000061422 -0.000833578 59 1 0.000101706 -0.000096967 -0.000094726 60 1 -0.000566941 0.000053167 -0.000011683 61 1 0.000316708 -0.000295928 0.000002478 62 7 -0.002236224 -0.003379757 -0.009287900 63 1 0.000205060 0.000909001 -0.000983147 64 1 0.000076512 -0.000466522 0.000861459 65 6 -0.002686538 0.000260377 0.001698979 66 8 -0.000349030 0.001214203 -0.000723659 67 6 -0.000449097 0.000423723 0.000570574 68 1 -0.000078847 -0.000121369 0.000199710 69 1 0.000086732 -0.000240609 0.000200242 70 1 -0.000267500 0.000132240 -0.000265583 71 7 -0.001779560 -0.005307979 -0.001594774 72 1 0.000827175 0.005882373 0.009448146 73 1 -0.000512741 -0.000279586 -0.002595267 74 6 -0.001866997 0.000754874 0.000148391 75 8 0.000143405 -0.001287509 -0.000248773 76 6 -0.000543451 -0.000362130 -0.000572361 77 1 -0.000142906 -0.000223555 -0.000080172 78 1 -0.000015244 0.000506094 -0.000122333 79 1 -0.000244510 -0.000262903 0.000122585 80 7 -0.000210643 0.000715790 0.002055063 81 1 0.000173919 -0.000088793 0.000306574 82 1 -0.000449359 0.000368395 0.000355682 83 6 -0.002598541 -0.000856426 -0.002896643 84 8 0.000636231 0.000297014 0.001530803 85 6 0.000092165 -0.000283200 0.001167710 86 1 -0.000205538 0.000496996 -0.000066587 87 1 -0.001494262 0.001350430 -0.000251756 88 1 0.000284018 0.000090795 0.000756731 89 7 0.001384938 0.002895569 0.002079926 90 1 0.000499925 0.000438650 0.000860067 91 1 0.000123092 0.000582920 -0.000160212 ------------------------------------------------------------------- Cartesian Forces: Max 0.009448146 RMS 0.002023708 Leave Link 716 at Sat Jan 4 23:39:13 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 0.019861687 RMS 0.002498437 Search for a local minimum. Step number 19 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24984D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 17 DE= 4.85D-03 DEPred=-2.02D-02 R=-2.40D-01 Trust test=-2.40D-01 RLast= 1.01D+00 DXMaxT set to 6.28D-01 ITU= -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67537. Iteration 1 RMS(Cart)= 0.24114891 RMS(Int)= 0.00799271 Iteration 2 RMS(Cart)= 0.02429690 RMS(Int)= 0.00016123 Iteration 3 RMS(Cart)= 0.00022761 RMS(Int)= 0.00013818 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013818 ITry= 1 IFail=0 DXMaxC= 1.42D+00 DCOld= 1.00D+10 DXMaxT= 6.28D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76667 -0.00114 -0.00408 0.00000 -0.00408 2.76260 R2 1.91225 0.00035 0.00017 0.00000 0.00017 1.91242 R3 2.57664 0.00379 0.00467 0.00000 0.00467 2.58132 R4 2.91591 -0.00153 -0.00091 0.00000 -0.00091 2.91500 R5 2.91790 -0.01010 -0.01561 0.00000 -0.01561 2.90229 R6 2.06277 -0.00016 -0.00095 0.00000 -0.00095 2.06181 R7 2.33323 0.00287 -0.00297 0.00000 -0.00297 2.33026 R8 2.54041 0.00824 0.01080 0.00000 0.01080 2.55121 R9 3.52162 -0.00616 -0.01592 0.00000 -0.01592 3.50570 R10 2.06476 0.00093 0.00223 0.00000 0.00223 2.06698 R11 2.06128 0.00164 0.00368 0.00000 0.00368 2.06496 R12 4.43546 -0.00504 -0.01172 0.00000 -0.01172 4.42374 R13 2.76665 -0.00005 -0.00626 0.00000 -0.00626 2.76038 R14 1.90909 0.00135 0.00212 0.00000 0.00212 1.91121 R15 2.57048 0.00425 0.00988 0.00000 0.00988 2.58037 R16 2.93261 -0.00343 -0.00920 0.00000 -0.00920 2.92341 R17 2.90043 -0.00045 0.00157 0.00000 0.00157 2.90200 R18 2.06616 -0.00202 -0.00305 0.00000 -0.00305 2.06311 R19 2.33057 -0.00555 -0.00580 0.00000 -0.00580 2.32476 R20 2.57545 -0.00415 -0.00486 0.00000 -0.00486 2.57059 R21 3.50777 -0.00037 -0.00203 0.00000 -0.00203 3.50575 R22 2.06988 -0.00158 -0.00241 0.00000 -0.00241 2.06747 R23 2.05969 0.00296 0.00910 0.00000 0.00910 2.06879 R24 4.38831 -0.00128 -0.01676 0.00000 -0.01676 4.37155 R25 2.75461 -0.00244 -0.00494 0.00000 -0.00494 2.74968 R26 1.91020 0.00101 0.00095 0.00000 0.00095 1.91114 R27 2.58288 0.00270 0.00493 0.00000 0.00493 2.58781 R28 2.90902 0.00051 0.00269 0.00000 0.00269 2.91171 R29 2.92994 0.00314 0.00965 0.00000 0.00965 2.93959 R30 2.06527 0.00043 0.00228 0.00000 0.00228 2.06755 R31 2.33171 0.00263 0.00336 0.00000 0.00336 2.33506 R32 2.54836 -0.00270 -0.00664 0.00000 -0.00664 2.54173 R33 2.81839 0.00276 0.00218 0.00000 0.00218 2.82057 R34 2.07324 -0.00013 -0.00075 0.00000 -0.00075 2.07249 R35 2.06744 0.00081 0.00263 0.00000 0.00263 2.07007 R36 2.61724 0.00047 -0.00037 0.00000 -0.00036 2.61688 R37 2.59353 -0.00096 -0.00181 0.00000 -0.00179 2.59174 R38 2.55673 -0.00118 -0.00220 0.00000 -0.00221 2.55452 R39 1.91231 0.00022 0.00029 0.00000 0.00029 1.91260 R40 2.60934 0.00080 -0.00116 0.00000 -0.00116 2.60818 R41 2.04074 0.00014 0.00019 0.00000 0.00019 2.04093 R42 2.50671 -0.00033 -0.00065 0.00000 -0.00067 2.50604 R43 2.04001 0.00009 0.00005 0.00000 0.00005 2.04006 R44 4.00784 0.00125 -0.00574 0.00000 -0.00574 4.00210 R45 2.74530 -0.00329 -0.00377 0.00000 -0.00377 2.74153 R46 1.92057 0.00256 0.00606 0.00000 0.00606 1.92664 R47 2.57705 0.00214 0.00406 0.00000 0.00406 2.58111 R48 2.93599 -0.00657 -0.01061 0.00000 -0.01061 2.92537 R49 2.93780 -0.00263 -0.01073 0.00000 -0.01073 2.92707 R50 2.06515 0.00088 0.00107 0.00000 0.00107 2.06622 R51 2.32695 -0.00073 0.00006 0.00000 0.00006 2.32701 R52 2.55796 -0.00338 -0.00672 0.00000 -0.00672 2.55125 R53 2.82347 0.00054 0.00288 0.00000 0.00288 2.82635 R54 2.06647 0.00126 0.00110 0.00000 0.00110 2.06757 R55 2.07066 -0.00040 -0.00041 0.00000 -0.00041 2.07026 R56 2.61765 0.00144 0.00283 0.00000 0.00283 2.62048 R57 2.59448 -0.00163 -0.00354 0.00000 -0.00354 2.59093 R58 2.55557 -0.00209 -0.00162 0.00000 -0.00162 2.55396 R59 1.91184 0.00029 0.00039 0.00000 0.00039 1.91222 R60 2.61636 -0.00035 -0.00006 0.00000 -0.00007 2.61630 R61 2.04213 -0.00120 -0.00330 0.00000 -0.00330 2.03883 R62 2.50237 0.00189 0.00191 0.00000 0.00191 2.50428 R63 2.03953 0.00018 0.00045 0.00000 0.00045 2.03997 R64 4.01854 -0.00029 -0.00801 0.00000 -0.00801 4.01053 R65 2.32813 0.00124 0.00041 0.00000 0.00041 2.32854 R66 2.86948 -0.00049 0.00288 0.00000 0.00288 2.87237 R67 2.07193 0.00001 0.00018 0.00000 0.00018 2.07211 R68 2.06628 0.00002 0.00032 0.00000 0.00032 2.06660 R69 2.06360 0.00040 0.00079 0.00000 0.00079 2.06439 R70 1.90870 0.00005 -0.00052 0.00000 -0.00052 1.90818 R71 1.91345 -0.00070 -0.00038 0.00000 -0.00038 1.91307 R72 2.32999 -0.00055 -0.00174 0.00000 -0.00174 2.32826 R73 2.87218 -0.00020 0.00034 0.00000 0.00034 2.87253 R74 2.07194 -0.00005 0.00007 0.00000 0.00007 2.07201 R75 2.06698 -0.00010 -0.00029 0.00000 -0.00029 2.06669 R76 2.06376 0.00032 0.00059 0.00000 0.00059 2.06435 R77 1.93722 -0.01100 -0.01860 0.00000 -0.01860 1.91861 R78 1.91689 -0.00158 -0.00189 0.00000 -0.00189 1.91500 R79 2.32637 -0.00052 -0.00087 0.00000 -0.00087 2.32550 R80 2.86553 0.00005 0.00148 0.00000 0.00148 2.86701 R81 2.07137 0.00014 0.00039 0.00000 0.00039 2.07176 R82 2.06692 -0.00017 -0.00017 0.00000 -0.00017 2.06675 R83 2.06326 0.00036 0.00074 0.00000 0.00074 2.06400 R84 1.90937 0.00022 0.00058 0.00000 0.00058 1.90994 R85 1.91160 -0.00019 -0.00001 0.00000 -0.00001 1.91159 R86 2.33075 -0.00043 0.00030 0.00000 0.00030 2.33106 R87 2.86762 0.00004 0.00020 0.00000 0.00020 2.86782 R88 2.07330 -0.00035 -0.00162 0.00000 -0.00162 2.07168 R89 2.06805 -0.00167 -0.00340 0.00000 -0.00340 2.06465 R90 2.06411 0.00061 0.00123 0.00000 0.00123 2.06534 R91 1.90727 0.00074 0.00040 0.00000 0.00040 1.90766 R92 1.91109 -0.00032 -0.00059 0.00000 -0.00059 1.91051 A1 2.05031 -0.00152 -0.00899 0.00000 -0.00899 2.04132 A2 2.13664 0.00141 0.00862 0.00000 0.00862 2.14526 A3 2.07172 0.00019 0.00040 0.00000 0.00039 2.07211 A4 1.84460 0.00909 0.03587 0.00000 0.03653 1.88112 A5 1.95303 -0.00067 -0.01188 0.00000 -0.01195 1.94108 A6 1.83836 -0.00195 0.00855 0.00000 0.00883 1.84719 A7 2.01911 -0.01289 -0.07457 0.00000 -0.07470 1.94441 A8 1.90656 0.00268 0.02374 0.00000 0.02388 1.93044 A9 1.89339 0.00464 0.02383 0.00000 0.02367 1.91706 A10 2.13764 -0.00617 -0.02069 0.00000 -0.02052 2.11712 A11 2.01442 -0.00072 0.00599 0.00000 0.00613 2.02055 A12 2.12287 0.00731 0.01881 0.00000 0.01894 2.14181 A13 1.96605 -0.00725 -0.02116 0.00000 -0.02056 1.94549 A14 1.84238 0.00736 0.04472 0.00000 0.04469 1.88707 A15 1.94992 -0.00408 -0.04239 0.00000 -0.04191 1.90801 A16 1.86844 0.00423 0.04239 0.00000 0.04249 1.91093 A17 1.93876 0.00167 -0.02261 0.00000 -0.02174 1.91702 A18 1.89238 -0.00103 0.00240 0.00000 0.00203 1.89440 A19 1.87572 -0.01986 -0.07078 0.00000 -0.07078 1.80494 A20 2.05906 0.00026 0.00306 0.00000 0.00306 2.06213 A21 2.15450 -0.00111 -0.00575 0.00000 -0.00575 2.14876 A22 2.06911 0.00084 0.00244 0.00000 0.00245 2.07156 A23 1.86417 0.00360 0.01616 0.00000 0.01614 1.88031 A24 1.93942 -0.00049 -0.00002 0.00000 -0.00001 1.93941 A25 1.84374 -0.00063 -0.00149 0.00000 -0.00152 1.84222 A26 2.04564 -0.00353 -0.00547 0.00000 -0.00544 2.04020 A27 1.87045 -0.00155 -0.02186 0.00000 -0.02187 1.84857 A28 1.88919 0.00276 0.01194 0.00000 0.01198 1.90117 A29 2.08359 0.00343 0.01127 0.00000 0.01127 2.09487 A30 2.04712 0.00063 -0.00746 0.00000 -0.00746 2.03966 A31 2.14574 -0.00388 -0.00346 0.00000 -0.00346 2.14228 A32 1.93249 -0.00002 0.00809 0.00000 0.00819 1.94068 A33 1.86861 0.00195 0.00637 0.00000 0.00655 1.87516 A34 1.94443 -0.00069 -0.00960 0.00000 -0.00959 1.93484 A35 1.87984 0.00317 0.03332 0.00000 0.03345 1.91329 A36 1.93759 -0.00214 -0.01050 0.00000 -0.01053 1.92706 A37 1.89808 -0.00202 -0.02737 0.00000 -0.02739 1.87069 A38 1.79678 -0.00751 -0.00693 0.00000 -0.00693 1.78985 A39 2.07158 -0.00012 -0.00026 0.00000 -0.00020 2.07137 A40 2.10801 -0.00098 -0.00115 0.00000 -0.00110 2.10691 A41 2.07211 0.00113 0.00753 0.00000 0.00758 2.07969 A42 1.96603 -0.00043 0.00805 0.00000 0.00803 1.97407 A43 1.90611 -0.00226 -0.01257 0.00000 -0.01256 1.89355 A44 1.91384 -0.00024 -0.01073 0.00000 -0.01074 1.90311 A45 1.93107 0.00303 0.00558 0.00000 0.00558 1.93665 A46 1.83846 -0.00066 0.00189 0.00000 0.00190 1.84036 A47 1.90681 0.00066 0.00827 0.00000 0.00831 1.91512 A48 2.09941 0.00071 0.00151 0.00000 0.00154 2.10095 A49 2.03304 -0.00138 -0.00480 0.00000 -0.00477 2.02827 A50 2.14948 0.00066 0.00197 0.00000 0.00200 2.15148 A51 1.98534 0.00706 0.01921 0.00000 0.01921 2.00456 A52 1.87940 -0.00229 -0.00630 0.00000 -0.00630 1.87310 A53 1.90196 -0.00137 -0.00304 0.00000 -0.00302 1.89893 A54 1.93088 -0.00235 -0.00404 0.00000 -0.00404 1.92683 A55 1.89194 -0.00219 -0.00332 0.00000 -0.00331 1.88864 A56 1.87091 0.00085 -0.00389 0.00000 -0.00388 1.86703 A57 2.17100 -0.00075 -0.00306 0.00000 -0.00310 2.16790 A58 2.28412 0.00083 0.00083 0.00000 0.00079 2.28491 A59 1.82781 -0.00008 0.00203 0.00000 0.00213 1.82995 A60 1.89456 0.00055 0.00008 0.00000 0.00019 1.89475 A61 2.20347 -0.00001 -0.00034 0.00000 -0.00033 2.20314 A62 2.18513 -0.00055 -0.00027 0.00000 -0.00026 2.18487 A63 1.92144 -0.00034 -0.00285 0.00000 -0.00269 1.91875 A64 2.24999 0.00010 0.00201 0.00000 0.00204 2.25202 A65 2.11114 0.00032 0.00123 0.00000 0.00126 2.11240 A66 1.92643 -0.00036 -0.00183 0.00000 -0.00179 1.92464 A67 2.15869 0.00015 0.00136 0.00000 0.00134 2.16003 A68 2.19806 0.00021 0.00045 0.00000 0.00043 2.19849 A69 1.85351 0.00034 0.00311 0.00000 0.00317 1.85668 A70 2.17432 -0.00056 0.00811 0.00000 0.00810 2.18243 A71 2.23165 0.00032 -0.01293 0.00000 -0.01296 2.21869 A72 2.08665 0.00070 -0.00541 0.00000 -0.00540 2.08124 A73 2.13156 -0.00474 -0.02374 0.00000 -0.02373 2.10782 A74 2.06246 0.00400 0.02851 0.00000 0.02852 2.09098 A75 2.02175 -0.00273 -0.02559 0.00000 -0.02560 1.99615 A76 1.94676 0.00069 0.00345 0.00000 0.00363 1.95039 A77 1.86244 0.00124 0.03221 0.00000 0.03224 1.89468 A78 1.88947 0.00128 -0.00752 0.00000 -0.00744 1.88202 A79 1.83030 -0.00007 -0.00513 0.00000 -0.00523 1.82507 A80 1.90714 -0.00040 0.00317 0.00000 0.00328 1.91042 A81 2.08567 0.00158 0.00642 0.00000 0.00642 2.09209 A82 2.04709 -0.00598 -0.01560 0.00000 -0.01559 2.03150 A83 2.14947 0.00441 0.00893 0.00000 0.00893 2.15840 A84 1.98751 0.00099 -0.00220 0.00000 -0.00215 1.98536 A85 1.90784 0.00074 0.00773 0.00000 0.00772 1.91556 A86 1.88441 -0.00253 -0.02301 0.00000 -0.02298 1.86143 A87 1.88958 -0.00109 0.00744 0.00000 0.00746 1.89704 A88 1.92466 0.00145 -0.00104 0.00000 -0.00095 1.92371 A89 1.86611 0.00045 0.01174 0.00000 0.01171 1.87782 A90 2.15398 0.00128 -0.00337 0.00000 -0.00339 2.15060 A91 2.30361 -0.00242 0.00065 0.00000 0.00064 2.30424 A92 1.82555 0.00114 0.00270 0.00000 0.00273 1.82828 A93 1.89437 0.00038 0.00100 0.00000 0.00106 1.89544 A94 2.20196 0.00051 0.00420 0.00000 0.00421 2.20618 A95 2.18682 -0.00089 -0.00562 0.00000 -0.00561 2.18122 A96 1.92440 -0.00168 -0.00437 0.00000 -0.00435 1.92005 A97 2.23716 0.00041 -0.00103 0.00000 -0.00104 2.23612 A98 2.12108 0.00127 0.00534 0.00000 0.00533 2.12641 A99 1.93211 -0.00171 -0.00493 0.00000 -0.00488 1.92722 A100 2.15673 0.00033 -0.00029 0.00000 -0.00028 2.15645 A101 2.19422 0.00138 0.00527 0.00000 0.00529 2.19951 A102 1.84799 0.00188 0.00576 0.00000 0.00579 1.85378 A103 2.16602 0.00129 -0.01871 0.00000 -0.01872 2.14730 A104 2.26055 -0.00311 0.01206 0.00000 0.01205 2.27260 A105 2.19620 -0.00795 -0.04506 0.00000 -0.04517 2.15103 A106 1.89393 0.00292 0.00560 0.00000 0.00558 1.89950 A107 1.81419 0.00142 -0.01035 0.00000 -0.01044 1.80374 A108 1.83096 0.00170 0.02316 0.00000 0.02330 1.85426 A109 1.99118 0.00206 0.04354 0.00000 0.04362 2.03481 A110 1.66267 0.00290 -0.00823 0.00000 -0.00802 1.65465 A111 2.12757 0.00472 0.01121 0.00000 0.01121 2.13878 A112 2.01475 -0.00179 -0.00281 0.00000 -0.00281 2.01194 A113 2.14082 -0.00293 -0.00837 0.00000 -0.00836 2.13246 A114 1.90234 0.00020 0.00172 0.00000 0.00172 1.90406 A115 1.97675 -0.00091 -0.00321 0.00000 -0.00321 1.97354 A116 1.89987 0.00038 0.00214 0.00000 0.00214 1.90201 A117 1.88969 0.00030 -0.00086 0.00000 -0.00086 1.88883 A118 1.88266 -0.00014 0.00009 0.00000 0.00009 1.88276 A119 1.91032 0.00020 0.00024 0.00000 0.00023 1.91055 A120 2.12288 0.00215 0.00569 0.00000 0.00572 2.12860 A121 2.09195 -0.00170 -0.00547 0.00000 -0.00544 2.08651 A122 2.06368 -0.00043 -0.00245 0.00000 -0.00242 2.06126 A123 2.13936 0.00145 0.00311 0.00000 0.00311 2.14247 A124 2.00809 0.00025 0.00208 0.00000 0.00208 2.01017 A125 2.13562 -0.00170 -0.00522 0.00000 -0.00522 2.13039 A126 1.90706 -0.00026 -0.00150 0.00000 -0.00150 1.90557 A127 1.97627 -0.00047 -0.00263 0.00000 -0.00263 1.97365 A128 1.89871 0.00045 0.00296 0.00000 0.00296 1.90167 A129 1.88833 0.00029 0.00023 0.00000 0.00023 1.88857 A130 1.88193 -0.00000 0.00097 0.00000 0.00097 1.88291 A131 1.90932 0.00002 0.00009 0.00000 0.00008 1.90940 A132 2.17270 -0.00091 -0.04557 0.00000 -0.04439 2.12831 A133 2.02334 0.00239 0.00376 0.00000 0.00496 2.02829 A134 2.03159 -0.00151 -0.00959 0.00000 -0.00825 2.02334 A135 2.11276 0.00105 0.00033 0.00000 0.00033 2.11309 A136 2.01944 0.00053 0.00368 0.00000 0.00369 2.02313 A137 2.15040 -0.00159 -0.00418 0.00000 -0.00418 2.14622 A138 1.90263 0.00031 0.00283 0.00000 0.00283 1.90546 A139 1.97745 -0.00079 -0.00483 0.00000 -0.00483 1.97263 A140 1.89990 0.00028 0.00133 0.00000 0.00133 1.90122 A141 1.88762 0.00020 -0.00015 0.00000 -0.00015 1.88747 A142 1.88385 -0.00019 0.00002 0.00000 0.00003 1.88387 A143 1.91021 0.00021 0.00099 0.00000 0.00099 1.91120 A144 2.11492 0.00009 -0.00358 0.00000 -0.00356 2.11137 A145 2.08927 -0.00067 -0.00519 0.00000 -0.00517 2.08411 A146 2.06669 0.00057 0.00599 0.00000 0.00601 2.07271 A147 2.13348 0.00043 -0.00030 0.00000 -0.00028 2.13320 A148 2.00388 0.00224 0.01131 0.00000 0.01133 2.01521 A149 2.14501 -0.00263 -0.01056 0.00000 -0.01054 2.13447 A150 1.90282 -0.00010 0.00008 0.00000 0.00008 1.90290 A151 1.96903 -0.00129 -0.00095 0.00000 -0.00095 1.96808 A152 1.90142 0.00086 0.00216 0.00000 0.00216 1.90359 A153 1.88612 0.00091 0.00226 0.00000 0.00226 1.88838 A154 1.87968 -0.00013 0.00182 0.00000 0.00182 1.88150 A155 1.92260 -0.00021 -0.00521 0.00000 -0.00521 1.91739 A156 2.12504 -0.00069 -0.01063 0.00000 -0.01063 2.11441 A157 2.08238 -0.00016 0.00174 0.00000 0.00175 2.08413 A158 2.06750 0.00083 0.01016 0.00000 0.01017 2.07766 D1 1.09696 -0.00529 0.01524 0.00000 0.01542 1.11238 D2 -1.11501 0.00490 0.09144 0.00000 0.09133 -1.02369 D3 3.11431 0.00085 0.06405 0.00000 0.06399 -3.10488 D4 -1.80525 -0.00565 0.01521 0.00000 0.01538 -1.78987 D5 2.26596 0.00453 0.09140 0.00000 0.09129 2.35725 D6 0.21210 0.00049 0.06401 0.00000 0.06395 0.27605 D7 -0.10215 -0.00007 -0.00930 0.00000 -0.00929 -0.11144 D8 3.02852 -0.00000 -0.00424 0.00000 -0.00425 3.02428 D9 -3.00157 -0.00022 -0.00814 0.00000 -0.00813 -3.00969 D10 0.12911 -0.00015 -0.00308 0.00000 -0.00309 0.12603 D11 -1.23873 -0.00082 -0.02475 0.00000 -0.02510 -1.26382 D12 1.76710 0.00324 0.02080 0.00000 0.02067 1.78776 D13 0.93250 -0.00327 -0.06229 0.00000 -0.06231 0.87019 D14 -2.34486 0.00080 -0.01674 0.00000 -0.01654 -2.36141 D15 3.07427 -0.00431 -0.06663 0.00000 -0.06659 3.00768 D16 -0.20310 -0.00024 -0.02108 0.00000 -0.02082 -0.22392 D17 -2.87246 -0.00436 -0.09097 0.00000 -0.09138 -2.96384 D18 -0.83933 0.00141 -0.02295 0.00000 -0.02328 -0.86262 D19 1.21409 0.00242 -0.01750 0.00000 -0.01743 1.19667 D20 1.29690 -0.00627 -0.07664 0.00000 -0.07660 1.22030 D21 -2.95316 -0.00050 -0.00862 0.00000 -0.00850 -2.96167 D22 -0.89974 0.00052 -0.00317 0.00000 -0.00264 -0.90238 D23 -0.85183 -0.00430 -0.07286 0.00000 -0.07305 -0.92487 D24 1.18130 0.00148 -0.00483 0.00000 -0.00495 1.17635 D25 -3.04846 0.00249 0.00061 0.00000 0.00091 -3.04755 D26 0.15987 -0.00150 -0.02957 0.00000 -0.02941 0.13046 D27 -3.08733 -0.00128 -0.05154 0.00000 -0.05138 -3.13870 D28 -3.11624 0.00139 0.01385 0.00000 0.01369 -3.10254 D29 -0.08025 0.00160 -0.00811 0.00000 -0.00828 -0.08852 D30 -2.51012 0.01048 0.10756 0.00000 0.10766 -2.40246 D31 1.75554 0.00291 0.03793 0.00000 0.03804 1.79358 D32 -0.30748 0.00069 0.02267 0.00000 0.02246 -0.28502 D33 0.78934 -0.00208 -0.04391 0.00000 -0.04380 0.74553 D34 -1.39580 -0.00066 -0.04446 0.00000 -0.04441 -1.44021 D35 3.13271 -0.00531 -0.03311 0.00000 -0.03326 3.09945 D36 1.01243 -0.00052 0.01983 0.00000 0.01983 1.03225 D37 -1.23824 0.00169 0.01471 0.00000 0.01473 -1.22351 D38 2.99996 -0.00098 0.00138 0.00000 0.00137 3.00133 D39 -2.09439 -0.00055 0.02707 0.00000 0.02706 -2.06732 D40 1.93813 0.00165 0.02195 0.00000 0.02197 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-0.98694 D59 1.15457 0.00228 -0.04784 0.00000 -0.04787 1.10670 D60 -3.05543 0.00064 -0.08229 0.00000 -0.08232 -3.13775 D61 -0.30496 -0.00026 -0.07983 0.00000 -0.08010 -0.38506 D62 -3.08073 0.00008 0.04596 0.00000 0.04623 -3.03449 D63 2.96200 -0.00223 -0.08399 0.00000 -0.08426 2.87775 D64 0.18624 -0.00189 0.04181 0.00000 0.04208 0.22832 D65 -3.04376 0.00524 -0.16890 0.00000 -0.16901 3.07041 D66 1.20173 0.00105 -0.20232 0.00000 -0.20218 0.99955 D67 -0.87447 0.00279 -0.18300 0.00000 -0.18304 -1.05751 D68 1.14403 -0.00541 0.00720 0.00000 0.00725 1.15128 D69 -2.92794 -0.00606 0.00137 0.00000 0.00160 -2.92634 D70 -1.13226 -0.00105 0.02279 0.00000 0.02252 -1.10974 D71 2.11174 0.00102 -0.01490 0.00000 -0.01491 2.09683 D72 -0.04128 -0.00093 -0.01839 0.00000 -0.01842 -0.05970 D73 -2.13018 -0.00021 -0.01467 0.00000 -0.01465 -2.14483 D74 -1.30019 0.00132 0.01410 0.00000 0.01411 -1.28608 D75 2.82998 -0.00064 0.01061 0.00000 0.01059 2.84058 D76 0.74108 0.00008 0.01433 0.00000 0.01437 0.75545 D77 0.12209 0.00008 -0.00832 0.00000 -0.00830 0.11379 D78 -3.05531 -0.00020 -0.01305 0.00000 -0.01303 -3.06834 D79 2.99327 0.00019 0.01968 0.00000 0.01966 3.01293 D80 -0.18413 -0.00010 0.01495 0.00000 0.01493 -0.16919 D81 2.62462 -0.00003 0.02198 0.00000 0.02198 2.64660 D82 -0.56920 -0.00020 0.00091 0.00000 0.00091 -0.56829 D83 -1.51951 -0.00104 0.01554 0.00000 0.01553 -1.50397 D84 1.56986 -0.00121 -0.00552 0.00000 -0.00553 1.56433 D85 0.53906 0.00091 0.02940 0.00000 0.02940 0.56847 D86 -2.65476 0.00074 0.00833 0.00000 0.00834 -2.64642 D87 3.13003 0.00093 0.01242 0.00000 0.01241 -3.14074 D88 -1.00677 0.00095 0.01540 0.00000 0.01540 -0.99136 D89 1.01709 0.00001 0.00595 0.00000 0.00594 1.02303 D90 0.95640 0.00098 0.00724 0.00000 0.00722 0.96363 D91 3.10279 0.00100 0.01022 0.00000 0.01021 3.11300 D92 -1.15654 0.00006 0.00077 0.00000 0.00075 -1.15579 D93 -1.05991 -0.00033 -0.00325 0.00000 -0.00324 -1.06315 D94 1.08647 -0.00031 -0.00027 0.00000 -0.00025 1.08622 D95 3.11033 -0.00125 -0.00973 0.00000 -0.00971 3.10062 D96 0.16112 -0.00000 -0.00122 0.00000 -0.00122 0.15989 D97 3.13220 -0.00005 -0.01828 0.00000 -0.01829 3.11391 D98 -3.03435 -0.00018 -0.02299 0.00000 -0.02299 -3.05733 D99 -0.06326 -0.00022 -0.04005 0.00000 -0.04005 -0.10331 D100 1.33247 -0.00049 -0.01119 0.00000 -0.01119 1.32128 D101 -1.78133 -0.00066 -0.00230 0.00000 -0.00230 -1.78363 D102 -0.78548 -0.00076 -0.01360 0.00000 -0.01360 -0.79907 D103 2.38391 -0.00093 -0.00471 0.00000 -0.00471 2.37920 D104 -2.83218 0.00084 -0.00470 0.00000 -0.00470 -2.83688 D105 0.33720 0.00067 0.00419 0.00000 0.00419 0.34139 D106 -3.08560 -0.00205 -0.02896 0.00000 -0.02893 -3.11453 D107 0.06251 -0.00076 -0.00543 0.00000 -0.00542 0.05709 D108 0.03427 -0.00190 -0.03590 0.00000 -0.03587 -0.00161 D109 -3.10081 -0.00061 -0.01238 0.00000 -0.01236 -3.11317 D110 3.07451 0.00278 0.03442 0.00000 0.03444 3.10895 D111 -0.02908 0.00025 0.00147 0.00000 0.00148 -0.02761 D112 -0.04337 0.00264 0.04209 0.00000 0.04210 -0.00126 D113 3.13622 0.00012 0.00914 0.00000 0.00914 -3.13782 D114 -0.01310 0.00051 0.01714 0.00000 0.01715 0.00405 D115 3.13309 0.00119 0.01923 0.00000 0.01922 -3.13088 D116 3.12207 -0.00075 -0.00608 0.00000 -0.00606 3.11601 D117 -0.01494 -0.00008 -0.00399 0.00000 -0.00398 -0.01892 D118 0.03639 -0.00237 -0.03270 0.00000 -0.03270 0.00369 D119 -2.88826 -0.00290 -0.02321 0.00000 -0.02324 -2.91150 D120 -3.13968 -0.00008 -0.00281 0.00000 -0.00279 3.14072 D121 0.21886 -0.00061 0.00668 0.00000 0.00667 0.22553 D122 -0.01389 0.00111 0.00918 0.00000 0.00918 -0.00471 D123 2.90129 0.00153 0.00303 0.00000 0.00300 2.90430 D124 3.12298 0.00042 0.00704 0.00000 0.00705 3.13003 D125 -0.24501 0.00084 0.00089 0.00000 0.00087 -0.24414 D126 -0.28769 -0.00253 0.01151 0.00000 0.01152 -0.27617 D127 -2.67391 0.00425 0.04779 0.00000 0.04780 -2.62611 D128 1.57324 0.00066 -0.00165 0.00000 -0.00165 1.57158 D129 3.11881 -0.00315 0.02011 0.00000 0.02011 3.13892 D130 0.73259 0.00363 0.05639 0.00000 0.05639 0.78898 D131 -1.30345 0.00004 0.00695 0.00000 0.00694 -1.29651 D132 1.72924 0.00061 0.03767 0.00000 0.03762 1.76686 D133 -0.44246 0.00048 0.06493 0.00000 0.06490 -0.37756 D134 -2.52416 -0.00019 0.03786 0.00000 0.03799 -2.48617 D135 -1.49006 0.00019 0.03022 0.00000 0.03014 -1.45992 D136 2.62143 0.00005 0.05748 0.00000 0.05742 2.67885 D137 0.53973 -0.00062 0.03042 0.00000 0.03051 0.57023 D138 0.03499 0.00024 -0.02107 0.00000 -0.02108 0.01390 D139 3.13408 0.00116 -0.00492 0.00000 -0.00496 3.12911 D140 3.09990 -0.00031 -0.03011 0.00000 -0.03007 3.06983 D141 -0.08419 0.00061 -0.01396 0.00000 -0.01395 -0.09814 D142 2.89258 0.00018 0.00163 0.00000 0.00167 2.89425 D143 -0.29454 0.00058 -0.00355 0.00000 -0.00352 -0.29806 D144 -1.18958 0.00010 -0.01828 0.00000 -0.01834 -1.20792 D145 1.90649 0.00050 -0.02347 0.00000 -0.02353 1.88296 D146 0.84481 0.00019 -0.02059 0.00000 -0.02056 0.82425 D147 -2.34231 0.00059 -0.02578 0.00000 -0.02575 -2.36806 D148 -1.01912 -0.00064 -0.01568 0.00000 -0.01570 -1.03482 D149 1.09652 -0.00083 -0.00185 0.00000 -0.00185 1.09466 D150 3.12051 -0.00129 0.00339 0.00000 0.00343 3.12394 D151 3.01990 0.00144 0.02041 0.00000 0.02037 3.04027 D152 -1.14764 0.00124 0.03424 0.00000 0.03422 -1.11343 D153 0.87635 0.00078 0.03948 0.00000 0.03950 0.91585 D154 1.03585 0.00106 0.02877 0.00000 0.02876 1.06460 D155 -3.13170 0.00086 0.04260 0.00000 0.04260 -3.08910 D156 -1.10770 0.00040 0.04784 0.00000 0.04788 -1.05982 D157 0.11430 -0.00002 0.00743 0.00000 0.00743 0.12173 D158 3.11592 -0.00013 0.01953 0.00000 0.01952 3.13545 D159 -3.07463 0.00030 0.00191 0.00000 0.00192 -3.07271 D160 -0.07300 0.00019 0.01401 0.00000 0.01401 -0.05899 D161 -1.19298 0.00198 0.04579 0.00000 0.04579 -1.14719 D162 1.96076 0.00130 0.04807 0.00000 0.04807 2.00882 D163 2.96444 0.00117 0.03186 0.00000 0.03186 2.99630 D164 -0.16501 0.00050 0.03414 0.00000 0.03414 -0.13087 D165 0.92839 0.00046 0.01389 0.00000 0.01390 0.94229 D166 -2.20106 -0.00021 0.01617 0.00000 0.01617 -2.18488 D167 3.12699 0.00012 0.02488 0.00000 0.02485 -3.13134 D168 -0.02187 -0.00014 0.00449 0.00000 0.00450 -0.01737 D169 -0.02393 0.00062 0.02313 0.00000 0.02310 -0.00083 D170 3.11039 0.00036 0.00274 0.00000 0.00275 3.11314 D171 -3.13777 -0.00004 -0.01305 0.00000 -0.01306 3.13235 D172 -0.03160 0.00021 -0.01464 0.00000 -0.01465 -0.04625 D173 0.01429 -0.00063 -0.01105 0.00000 -0.01106 0.00324 D174 3.12047 -0.00038 -0.01264 0.00000 -0.01265 3.10782 D175 0.02597 -0.00048 -0.02791 0.00000 -0.02795 -0.00198 D176 -3.13203 -0.00043 -0.00979 0.00000 -0.00981 3.14135 D177 -3.10843 -0.00023 -0.00801 0.00000 -0.00801 -3.11644 D178 0.01675 -0.00018 0.01011 0.00000 0.01013 0.02688 D179 0.00075 0.00036 -0.00523 0.00000 -0.00522 -0.00447 D180 3.01319 0.00059 -0.01022 0.00000 -0.01024 3.00295 D181 -3.10818 0.00015 -0.00362 0.00000 -0.00361 -3.11179 D182 -0.09574 0.00038 -0.00861 0.00000 -0.00863 -0.10437 D183 -0.01638 0.00006 0.02028 0.00000 0.02028 0.00390 D184 -3.01928 -0.00066 0.02901 0.00000 0.02898 -2.99030 D185 -3.14113 0.00002 0.00164 0.00000 0.00166 -3.13947 D186 0.13915 -0.00070 0.01037 0.00000 0.01036 0.14951 D187 1.03664 0.00486 -0.00415 0.00000 -0.00420 1.03244 D188 -2.79418 -0.00323 -0.03959 0.00000 -0.03953 -2.83371 D189 -0.89327 0.00066 -0.00574 0.00000 -0.00575 -0.89901 D190 -2.26623 0.00564 -0.01187 0.00000 -0.01192 -2.27815 D191 0.18613 -0.00244 -0.04731 0.00000 -0.04725 0.13888 D192 2.08705 0.00145 -0.01346 0.00000 -0.01347 2.07358 D193 -1.70834 -0.00005 0.01606 0.00000 0.01605 -1.69229 D194 0.39633 -0.00013 0.01408 0.00000 0.01407 0.41040 D195 2.52553 -0.00021 0.01376 0.00000 0.01375 2.53928 D196 1.42225 0.00007 0.02121 0.00000 0.02121 1.44346 D197 -2.75627 -0.00001 0.01923 0.00000 0.01923 -2.73704 D198 -0.62707 -0.00009 0.01890 0.00000 0.01891 -0.60816 D199 -1.69587 0.00005 0.01900 0.00000 0.01900 -1.67687 D200 0.41010 -0.00008 0.01651 0.00000 0.01651 0.42661 D201 2.53687 -0.00005 0.01698 0.00000 0.01698 2.55385 D202 1.42955 -0.00007 0.01686 0.00000 0.01686 1.44641 D203 -2.74767 -0.00020 0.01438 0.00000 0.01437 -2.73330 D204 -0.62090 -0.00017 0.01485 0.00000 0.01485 -0.60605 D205 -1.66572 0.00009 0.01806 0.00000 0.01806 -1.64766 D206 0.43699 0.00005 0.01670 0.00000 0.01670 0.45369 D207 2.56655 -0.00002 0.01567 0.00000 0.01567 2.58222 D208 1.43921 -0.00014 0.01334 0.00000 0.01334 1.45255 D209 -2.74126 -0.00019 0.01198 0.00000 0.01198 -2.72929 D210 -0.61171 -0.00025 0.01095 0.00000 0.01095 -0.60075 D211 -1.74992 -0.00041 0.01660 0.00000 0.01659 -1.73333 D212 0.34556 -0.00016 0.01889 0.00000 0.01888 0.36445 D213 2.48638 -0.00068 0.01315 0.00000 0.01314 2.49952 D214 1.34886 0.00061 0.03299 0.00000 0.03300 1.38186 D215 -2.83884 0.00086 0.03529 0.00000 0.03530 -2.80355 D216 -0.69802 0.00034 0.02954 0.00000 0.02955 -0.66847 Item Value Threshold Converged? Maximum Force 0.019862 0.000450 NO RMS Force 0.002498 0.000300 NO Maximum Displacement 1.420172 0.001800 NO RMS Displacement 0.255560 0.001200 NO Predicted change in Energy=-2.277682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:39:14 2025, MaxMem= 4026531840 cpu: 2.2 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.843639 4.017162 -0.696363 2 6 0 2.510033 4.054785 -1.294060 3 6 0 2.149659 5.532813 -1.549072 4 8 0 1.872430 6.294222 -0.619565 5 6 0 1.474839 3.373940 -0.386546 6 16 0 -0.146615 3.145522 -1.258463 7 1 0 3.951851 4.450691 0.211660 8 1 0 2.590728 3.511092 -2.236561 9 1 0 1.870920 2.398120 -0.091084 10 1 0 1.330364 3.977173 0.513062 11 7 0 -1.813028 9.442797 0.415630 12 6 0 -1.554136 8.329576 1.325273 13 6 0 -0.265467 8.657103 2.116011 14 8 0 -0.311446 9.421813 3.078572 15 6 0 -1.590021 6.986879 0.580848 16 16 0 -1.488111 5.561336 1.763671 17 1 0 -1.104493 9.675461 -0.267532 18 1 0 -2.366568 8.352199 2.054220 19 1 0 -2.535101 6.941689 0.031541 20 1 0 -0.783752 6.928837 -0.157427 21 7 0 -3.354312 -3.741173 1.883770 22 6 0 -3.532410 -2.305195 1.730574 23 6 0 -3.800192 -1.881138 0.273673 24 8 0 -4.461860 -0.866451 0.029817 25 6 0 -2.272843 -1.588690 2.296157 26 6 0 -2.306962 -0.098973 2.210239 27 7 0 -3.056329 0.712148 3.045813 28 6 0 -1.695090 0.764721 1.338099 29 6 0 -2.879955 1.998231 2.668676 30 7 0 -2.059322 2.063811 1.629011 31 1 0 -2.479725 -4.084618 2.257854 32 1 0 -4.418068 -1.993448 2.292252 33 1 0 -2.155491 -1.908894 3.338502 34 1 0 -1.390823 -1.942895 1.751585 35 1 0 -3.621559 0.405923 3.827540 36 1 0 -1.023675 0.544348 0.521358 37 1 0 -3.345813 2.837549 3.162602 38 7 0 -7.090459 0.542791 -0.258193 39 6 0 -7.468534 1.171238 -1.509912 40 6 0 -8.401442 0.313625 -2.399075 41 8 0 -8.993167 0.832373 -3.346232 42 6 0 -6.229558 1.556704 -2.355823 43 6 0 -5.300749 2.504877 -1.666461 44 7 0 -5.647921 3.807717 -1.342401 45 6 0 -4.006801 2.370388 -1.233533 46 6 0 -4.590576 4.399371 -0.743644 47 7 0 -3.574573 3.552897 -0.657643 48 1 0 -6.170261 0.111745 -0.175233 49 1 0 -8.050757 2.069347 -1.286446 50 1 0 -5.672274 0.655201 -2.627491 51 1 0 -6.608209 2.003476 -3.281681 52 1 0 -6.531447 4.260294 -1.538633 53 1 0 -3.378905 1.493918 -1.273214 54 1 0 -4.598185 5.419904 -0.391804 55 30 0 -1.725086 3.731940 0.367744 56 6 0 4.964462 3.684355 -1.402678 57 8 0 4.919315 3.280636 -2.565998 58 6 0 6.276960 3.854343 -0.655133 59 1 0 6.719965 4.820856 -0.923359 60 1 0 6.158570 3.822221 0.431563 61 1 0 6.968946 3.069588 -0.969315 62 7 0 2.264563 5.952898 -2.826939 63 1 0 2.459440 5.313933 -3.584150 64 1 0 2.044819 6.913646 -3.058308 65 6 0 -2.941298 10.209443 0.477048 66 8 0 -3.842023 10.005785 1.292642 67 6 0 -2.999613 11.355161 -0.520229 68 1 0 -2.653859 12.274654 -0.033185 69 1 0 -2.381370 11.184422 -1.406052 70 1 0 -4.037333 11.507221 -0.825795 71 7 0 0.903843 8.179951 1.610592 72 1 0 0.931167 7.388496 0.975253 73 1 0 1.728143 8.316505 2.184015 74 6 0 -4.424605 -4.591470 1.801635 75 8 0 -5.539060 -4.180461 1.480014 76 6 0 -4.131588 -6.054659 2.075463 77 1 0 -3.943555 -6.568194 1.125275 78 1 0 -3.261229 -6.203092 2.720884 79 1 0 -5.009829 -6.511641 2.536774 80 7 0 -3.205095 -2.620657 -0.679250 81 1 0 -2.732822 -3.483927 -0.448524 82 1 0 -3.367251 -2.399847 -1.653015 83 6 0 -7.909611 0.609770 0.832717 84 8 0 -8.999710 1.186298 0.802306 85 6 0 -7.403869 -0.103402 2.073152 86 1 0 -7.893335 -1.081519 2.147641 87 1 0 -6.323128 -0.262991 2.057943 88 1 0 -7.681046 0.477094 2.956723 89 7 0 -8.464645 -1.003106 -2.107714 90 1 0 -8.011668 -1.378710 -1.287466 91 1 0 -9.064033 -1.604759 -2.656221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0590076 0.0282792 0.0226918 Leave Link 202 at Sat Jan 4 23:39:14 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7479.7748869549 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6922 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.10D-11 GePol: Maximum weight of points = 0.21396 GePol: Number of points with low weight = 471 GePol: Fraction of low-weight points (<1% of avg) = 6.80% GePol: Cavity surface area = 875.877 Ang**2 GePol: Cavity volume = 982.312 Ang**3 Leave Link 301 at Sat Jan 4 23:39:14 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26436 LenP2D= 80908. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.08D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 790 780 780 784 790 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:39:15 2025, MaxMem= 4026531840 cpu: 21.8 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:39:15 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= -0.002291 0.012706 0.035236 Rot= 0.999999 0.000727 0.001392 -0.000039 Ang= 0.18 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000710 -0.024748 -0.057185 Rot= 0.999997 -0.000810 -0.002264 -0.000011 Ang= -0.28 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.25D-01 Max alpha theta= 11.557 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Jan 4 23:39:16 2025, MaxMem= 4026531840 cpu: 26.0 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 143742252. Iteration 1 A*A^-1 deviation from unit magnitude is 1.58D-14 for 855. Iteration 1 A*A^-1 deviation from orthogonality is 6.20D-15 for 5302 2437. Iteration 1 A^-1*A deviation from unit magnitude is 1.55D-14 for 855. Iteration 1 A^-1*A deviation from orthogonality is 6.63D-15 for 6469 5214. E= -3298.67630851405 DIIS: error= 7.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.67630851405 IErMin= 1 ErrMin= 7.76D-04 ErrMax= 7.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-04 BMatP= 8.86D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.965 Goal= None Shift= 0.000 RMSDP=7.85D-05 MaxDP=7.74D-03 OVMax= 7.39D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.85D-05 CP: 1.00D+00 E= -3298.67662605961 Delta-E= -0.000317545557 Rises=F Damp=F DIIS: error= 8.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.67662605961 IErMin= 1 ErrMin= 7.76D-04 ErrMax= 8.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-04 BMatP= 8.86D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.33D-03 Coeff-Com: 0.474D+00 0.526D+00 Coeff-En: 0.329D+00 0.671D+00 Coeff: 0.473D+00 0.527D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.69D-05 MaxDP=6.74D-03 DE=-3.18D-04 OVMax= 7.34D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.30D-05 CP: 1.00D+00 7.90D-01 E= -3298.67709543769 Delta-E= -0.000469378081 Rises=F Damp=F DIIS: error= 5.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.67709543769 IErMin= 3 ErrMin= 5.21D-04 ErrMax= 5.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 7.56D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.21D-03 Coeff-Com: 0.253D-01 0.319D+00 0.655D+00 Coeff-En: 0.000D+00 0.206D+00 0.794D+00 Coeff: 0.251D-01 0.319D+00 0.656D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=3.34D-03 DE=-4.69D-04 OVMax= 3.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.47D-06 CP: 1.00D+00 8.79D-01 6.45D-01 E= -3298.67720655902 Delta-E= -0.000111121326 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.67720655902 IErMin= 4 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 1.71D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: -0.111D-01 0.176D+00 0.426D+00 0.409D+00 Coeff-En: 0.000D+00 0.000D+00 0.766D-01 0.923D+00 Coeff: -0.110D-01 0.176D+00 0.426D+00 0.410D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=8.34D-04 DE=-1.11D-04 OVMax= 1.45D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.86D-06 CP: 1.00D+00 8.79D-01 7.04D-01 4.59D-01 E= -3298.67722795561 Delta-E= -0.000021396592 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.67722795561 IErMin= 5 ErrMin= 1.95D-05 ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-07 BMatP= 2.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-02 0.585D-01 0.146D+00 0.173D+00 0.627D+00 Coeff: -0.554D-02 0.585D-01 0.146D+00 0.173D+00 0.627D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=7.57D-07 MaxDP=8.70D-05 DE=-2.14D-05 OVMax= 8.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.08D-07 CP: 1.00D+00 8.81D-01 7.04D-01 4.74D-01 7.76D-01 E= -3298.67722817940 Delta-E= -0.000000223785 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.67722817940 IErMin= 6 ErrMin= 4.66D-06 ErrMax= 4.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-08 BMatP= 2.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02 0.820D-02 0.218D-01 0.378D-01 0.287D+00 0.646D+00 Coeff: -0.131D-02 0.820D-02 0.218D-01 0.378D-01 0.287D+00 0.646D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=3.23D-05 DE=-2.24D-07 OVMax= 3.09D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 8.81D-01 7.05D-01 4.78D-01 8.25D-01 CP: 7.83D-01 E= -3298.67722820646 Delta-E= -0.000000027065 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.67722820646 IErMin= 7 ErrMin= 2.12D-06 ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 3.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-03-0.299D-03-0.231D-03 0.580D-02 0.924D-01 0.317D+00 Coeff-Com: 0.586D+00 Coeff: -0.242D-03-0.299D-03-0.231D-03 0.580D-02 0.924D-01 0.317D+00 Coeff: 0.586D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.11D-08 MaxDP=1.27D-05 DE=-2.71D-08 OVMax= 1.66D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.09D-08 CP: 1.00D+00 8.81D-01 7.05D-01 4.80D-01 8.37D-01 CP: 8.11D-01 7.52D-01 E= -3298.67722820840 Delta-E= -0.000000001944 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.67722820840 IErMin= 8 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 3.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.554D-04-0.149D-02-0.365D-02-0.210D-02 0.154D-01 0.108D+00 Coeff-Com: 0.386D+00 0.498D+00 Coeff: 0.554D-04-0.149D-02-0.365D-02-0.210D-02 0.154D-01 0.108D+00 Coeff: 0.386D+00 0.498D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.13D-08 MaxDP=7.08D-06 DE=-1.94D-09 OVMax= 9.07D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 8.81D-01 7.05D-01 4.80D-01 8.40D-01 CP: 8.28D-01 8.16D-01 5.76D-01 E= -3298.67722820920 Delta-E= -0.000000000797 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.67722820920 IErMin= 9 ErrMin= 3.20D-07 ErrMax= 3.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.507D-04-0.747D-03-0.190D-02-0.165D-02-0.118D-02 0.238D-01 Coeff-Com: 0.134D+00 0.246D+00 0.602D+00 Coeff: 0.507D-04-0.747D-03-0.190D-02-0.165D-02-0.118D-02 0.238D-01 Coeff: 0.134D+00 0.246D+00 0.602D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.35D-06 DE=-7.97D-10 OVMax= 1.52D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.63D-09 CP: 1.00D+00 8.81D-01 7.05D-01 4.80D-01 8.40D-01 CP: 8.32D-01 8.31D-01 6.35D-01 7.99D-01 E= -3298.67722820935 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 9.32D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.67722820935 IErMin=10 ErrMin= 9.32D-08 ErrMax= 9.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-12 BMatP= 4.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-04-0.152D-03-0.408D-03-0.503D-03-0.289D-02-0.380D-02 Coeff-Com: 0.109D-01 0.525D-01 0.306D+00 0.638D+00 Coeff: 0.174D-04-0.152D-03-0.408D-03-0.503D-03-0.289D-02-0.380D-02 Coeff: 0.109D-01 0.525D-01 0.306D+00 0.638D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.61D-09 MaxDP=3.33D-07 DE=-1.51D-10 OVMax= 5.94D-07 Error on total polarization charges = 0.01306 SCF Done: E(RB3LYP) = -3298.67722821 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0283 KE= 3.207758988377D+03 PE=-2.272870516283D+04 EE= 8.742494059291D+03 Leave Link 502 at Sat Jan 4 23:40:29 2025, MaxMem= 4026531840 cpu: 1649.1 elap: 73.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:40:29 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= 42778 NPrTT= 267116 LenC2= 26436 LenP2D= 80908. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 313 Leave Link 701 at Sat Jan 4 23:40:32 2025, MaxMem= 4026531840 cpu: 71.1 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:40:33 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:40:45 2025, MaxMem= 4026531840 cpu: 288.5 elap: 12.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 1.68772154D+00-8.64405884D+00 2.81864202D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000422995 0.001024196 0.000939785 2 6 -0.001533956 -0.000117194 0.000500246 3 6 0.002823706 -0.000461981 -0.000985331 4 8 -0.002844235 0.001201747 0.002920048 5 6 0.000718892 -0.000080703 -0.001859992 6 16 0.000483192 0.000975726 0.001034159 7 1 0.000043443 -0.000167118 0.000397681 8 1 0.000178536 0.000059527 -0.000277242 9 1 -0.000062024 -0.000030941 0.000236898 10 1 0.000022473 0.000232130 0.000238119 11 7 -0.000284986 0.000573229 -0.000679523 12 6 0.000318327 -0.000390270 0.001260408 13 6 0.001066126 0.001443943 -0.002879825 14 8 -0.000229884 -0.001033825 0.001511608 15 6 -0.000304584 0.000150982 0.000102160 16 16 -0.000771758 0.001035782 0.000203874 17 1 0.000097672 -0.000311474 -0.000426567 18 1 0.000307594 0.000391122 -0.000072133 19 1 0.000401306 0.000341964 0.000104007 20 1 0.000280171 -0.000624108 -0.000332653 21 7 -0.000339004 -0.000027330 0.000210731 22 6 0.000652757 0.000253640 0.000222715 23 6 -0.000044741 0.001735406 0.000622226 24 8 -0.001679148 -0.000192547 0.000154766 25 6 -0.000448203 -0.001151976 0.000077351 26 6 0.000036998 0.000257324 -0.000885129 27 7 0.000807715 0.000331089 0.000470157 28 6 0.000756329 -0.000164454 0.000302247 29 6 -0.000224892 -0.000578018 0.000036315 30 7 -0.000425470 -0.000120709 0.000634507 31 1 0.000418730 -0.000210650 0.000070798 32 1 0.000005849 0.000085855 -0.000246393 33 1 0.000034134 0.000180241 0.000198950 34 1 -0.000021414 0.000311352 -0.000119239 35 1 -0.000206569 0.000062445 0.000115370 36 1 -0.000229042 -0.000122705 -0.000164936 37 1 -0.000242424 -0.000012050 -0.000099979 38 7 0.000288372 0.000267059 -0.001049543 39 6 -0.001194067 -0.002870212 -0.002571115 40 6 0.000333438 0.000878763 -0.001194421 41 8 0.000283267 0.000422713 0.000410363 42 6 -0.000688491 0.002199341 0.002018286 43 6 -0.000266092 0.001597658 -0.001355510 44 7 0.001386625 0.000122831 -0.000458340 45 6 -0.001107032 -0.000459080 0.000665034 46 6 0.000070668 0.000657988 0.000547269 47 7 -0.000197699 -0.000760748 -0.000132318 48 1 -0.000498099 -0.000753136 0.000659841 49 1 0.000194648 0.000046387 0.001403946 50 1 0.000551264 -0.000353757 0.000184462 51 1 0.000568882 -0.001135746 -0.000683051 52 1 -0.000151546 0.000114995 -0.000042423 53 1 0.000222198 -0.000083688 -0.000022172 54 1 -0.000125937 -0.000116700 0.000217084 55 30 0.001394115 -0.001144904 -0.001740348 56 6 0.000137687 -0.000611096 -0.000262858 57 8 0.000296151 0.000203416 -0.000105444 58 6 -0.000430330 0.000109714 -0.000196977 59 1 -0.000027211 -0.000080575 -0.000136314 60 1 -0.000240000 -0.000007166 0.000031239 61 1 -0.000069858 -0.000065773 0.000009962 62 7 -0.001638620 -0.000990986 -0.000733506 63 1 0.000008756 0.000033276 -0.000094861 64 1 0.000468563 -0.000014325 0.000279938 65 6 0.000027832 -0.000191294 0.000207921 66 8 -0.000006533 0.000111392 -0.000186868 67 6 0.000173993 -0.000005209 0.000266592 68 1 -0.000095035 -0.000058188 0.000083855 69 1 0.000170805 -0.000098279 -0.000026317 70 1 -0.000002902 -0.000100297 -0.000001140 71 7 -0.002379613 -0.002808903 0.002014050 72 1 0.001961810 0.000938452 -0.001084209 73 1 0.000107304 0.000873041 -0.000991667 74 6 -0.000140833 0.000363390 -0.000431337 75 8 -0.000081413 -0.000345399 -0.000004819 76 6 0.000067943 0.000229768 -0.000015200 77 1 -0.000148122 0.000089228 -0.000055253 78 1 0.000046174 0.000117308 0.000017010 79 1 -0.000003496 0.000037545 0.000056306 80 7 0.000095648 -0.000991879 -0.000358451 81 1 -0.000332363 -0.000234346 -0.000452602 82 1 0.000415939 0.000022273 0.000093792 83 6 -0.000191780 0.000995920 0.001135826 84 8 0.000912613 -0.001080625 -0.000542083 85 6 0.000353641 0.000144515 0.000250087 86 1 -0.000214039 -0.000065215 0.000100595 87 1 0.000330553 0.000205647 -0.000414962 88 1 0.000027341 -0.000043500 -0.000036138 89 7 0.000137297 0.000313200 0.000999809 90 1 0.000110656 -0.000500683 -0.000009902 91 1 -0.000051691 0.000026239 0.000200698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920048 RMS 0.000774905 Leave Link 716 at Sat Jan 4 23:40:45 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010723527 RMS 0.001207816 Search for a local minimum. Step number 20 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12078D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 17 20 ITU= 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00256 0.00304 0.00341 0.00366 Eigenvalues --- 0.00375 0.00397 0.00432 0.00452 0.00466 Eigenvalues --- 0.00491 0.00497 0.00506 0.00603 0.00642 Eigenvalues --- 0.00660 0.00660 0.00663 0.00814 0.01126 Eigenvalues --- 0.01168 0.01212 0.01258 0.01293 0.01329 Eigenvalues --- 0.01356 0.01377 0.01404 0.01414 0.01420 Eigenvalues --- 0.01425 0.01451 0.01492 0.01548 0.01680 Eigenvalues --- 0.01768 0.01941 0.02032 0.02096 0.02131 Eigenvalues --- 0.02137 0.02179 0.02268 0.02271 0.02348 Eigenvalues --- 0.02353 0.02387 0.02401 0.02416 0.02453 Eigenvalues --- 0.02477 0.02483 0.02501 0.02549 0.02551 Eigenvalues --- 0.02559 0.02641 0.02815 0.02892 0.03038 Eigenvalues --- 0.03268 0.03946 0.04085 0.04253 0.04396 Eigenvalues --- 0.04546 0.04704 0.04849 0.04923 0.05073 Eigenvalues --- 0.05135 0.05376 0.05457 0.05559 0.05735 Eigenvalues --- 0.05930 0.06039 0.06108 0.06385 0.06530 Eigenvalues --- 0.06647 0.06832 0.06999 0.07014 0.07018 Eigenvalues --- 0.07024 0.07052 0.07538 0.07548 0.07552 Eigenvalues --- 0.07566 0.09472 0.09681 0.10214 0.10541 Eigenvalues --- 0.11090 0.11093 0.11796 0.12239 0.12568 Eigenvalues --- 0.13034 0.13123 0.13490 0.13879 0.14564 Eigenvalues --- 0.15078 0.15342 0.15521 0.15704 0.15851 Eigenvalues --- 0.15925 0.15967 0.15987 0.15990 0.15992 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16009 0.16015 0.16042 0.16128 0.16396 Eigenvalues --- 0.16862 0.17177 0.17501 0.17735 0.18639 Eigenvalues --- 0.18718 0.19087 0.19153 0.20620 0.20901 Eigenvalues --- 0.21708 0.21965 0.22002 0.22051 0.22097 Eigenvalues --- 0.22163 0.22426 0.22647 0.22754 0.22868 Eigenvalues --- 0.23423 0.23545 0.23870 0.24335 0.24849 Eigenvalues --- 0.24868 0.24894 0.24940 0.24959 0.24982 Eigenvalues --- 0.24986 0.24994 0.24999 0.25006 0.25038 Eigenvalues --- 0.25060 0.25149 0.25229 0.25279 0.25372 Eigenvalues --- 0.25697 0.27359 0.28887 0.29010 0.29211 Eigenvalues --- 0.29330 0.29446 0.29594 0.29805 0.30888 Eigenvalues --- 0.31169 0.31551 0.31553 0.31578 0.31744 Eigenvalues --- 0.32003 0.33008 0.33315 0.33391 0.33483 Eigenvalues --- 0.34665 0.34742 0.34759 0.34808 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34824 0.35205 0.35755 0.35927 Eigenvalues --- 0.35932 0.35969 0.36005 0.36025 0.36030 Eigenvalues --- 0.36047 0.36071 0.36094 0.36111 0.36114 Eigenvalues --- 0.36138 0.36228 0.36435 0.36502 0.37926 Eigenvalues --- 0.41494 0.42901 0.44890 0.45472 0.45847 Eigenvalues --- 0.45967 0.45968 0.45972 0.45973 0.45974 Eigenvalues --- 0.45982 0.45995 0.47914 0.48234 0.50820 Eigenvalues --- 0.51245 0.51327 0.51368 0.51466 0.51535 Eigenvalues --- 0.53675 0.54065 0.54136 0.54735 0.55011 Eigenvalues --- 0.55145 0.56031 0.56296 0.56819 0.58313 Eigenvalues --- 0.58337 0.58468 0.91493 0.91502 0.91516 Eigenvalues --- 0.93024 0.96508 0.97003 0.97455 0.97806 Eigenvalues --- 2.22669 2.98674 RFO step: Lambda=-3.41828924D-03 EMin= 1.99455593D-03 Quartic linear search produced a step of -0.03515. Iteration 1 RMS(Cart)= 0.13623133 RMS(Int)= 0.00454439 Iteration 2 RMS(Cart)= 0.00958054 RMS(Int)= 0.00018422 Iteration 3 RMS(Cart)= 0.00004246 RMS(Int)= 0.00018304 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018304 ITry= 1 IFail=0 DXMaxC= 7.01D-01 DCOld= 1.00D+10 DXMaxT= 6.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76260 -0.00040 -0.00007 0.00078 0.00071 2.76331 R2 1.91242 0.00029 0.00000 0.00034 0.00035 1.91277 R3 2.58132 0.00017 0.00008 -0.00147 -0.00139 2.57993 R4 2.91500 -0.00017 -0.00002 -0.00390 -0.00391 2.91109 R5 2.90229 -0.00347 -0.00026 -0.00359 -0.00385 2.89844 R6 2.06181 0.00022 -0.00002 0.00091 0.00089 2.06270 R7 2.33026 0.00358 -0.00005 0.00299 0.00294 2.33320 R8 2.55121 0.00012 0.00018 -0.00407 -0.00389 2.54733 R9 3.50570 -0.00182 -0.00027 -0.00150 -0.00177 3.50393 R10 2.06698 0.00007 0.00004 -0.00067 -0.00063 2.06635 R11 2.06496 0.00032 0.00006 -0.00061 -0.00055 2.06441 R12 4.42374 -0.00306 -0.00020 -0.00657 -0.00676 4.41697 R13 2.76038 0.00042 -0.00011 0.00300 0.00290 2.76328 R14 1.91121 0.00028 0.00004 -0.00041 -0.00037 1.91083 R15 2.58037 -0.00038 0.00017 -0.00443 -0.00426 2.57611 R16 2.92341 -0.00043 -0.00016 0.00192 0.00176 2.92517 R17 2.90200 -0.00105 0.00003 0.00046 0.00048 2.90248 R18 2.06311 -0.00027 -0.00005 0.00035 0.00030 2.06341 R19 2.32476 0.00055 -0.00010 0.00261 0.00251 2.32727 R20 2.57059 0.00010 -0.00008 -0.00090 -0.00098 2.56961 R21 3.50575 0.00006 -0.00003 0.00118 0.00115 3.50689 R22 2.06747 -0.00041 -0.00004 -0.00013 -0.00017 2.06730 R23 2.06879 0.00046 0.00015 -0.00244 -0.00228 2.06650 R24 4.37155 -0.00031 -0.00028 0.01672 0.01644 4.38798 R25 2.74968 -0.00028 -0.00008 0.00102 0.00093 2.75061 R26 1.91114 0.00046 0.00002 0.00038 0.00040 1.91154 R27 2.58781 -0.00010 0.00008 -0.00194 -0.00185 2.58595 R28 2.91171 0.00029 0.00005 -0.00053 -0.00048 2.91123 R29 2.93959 0.00043 0.00016 -0.00387 -0.00370 2.93588 R30 2.06755 -0.00011 0.00004 -0.00108 -0.00104 2.06651 R31 2.33506 0.00071 0.00006 -0.00129 -0.00123 2.33383 R32 2.54173 0.00125 -0.00011 0.00368 0.00357 2.54529 R33 2.82057 -0.00030 0.00004 -0.00028 -0.00025 2.82032 R34 2.07249 0.00014 -0.00001 0.00055 0.00054 2.07303 R35 2.07007 -0.00006 0.00004 -0.00092 -0.00088 2.06920 R36 2.61688 -0.00022 -0.00001 0.00044 0.00043 2.61731 R37 2.59174 0.00031 -0.00003 0.00021 0.00018 2.59192 R38 2.55452 -0.00093 -0.00004 0.00016 0.00012 2.55464 R39 1.91260 0.00019 0.00000 0.00014 0.00014 1.91274 R40 2.60818 0.00020 -0.00002 0.00098 0.00097 2.60915 R41 2.04093 0.00001 0.00000 -0.00002 -0.00001 2.04091 R42 2.50604 0.00013 -0.00001 0.00028 0.00027 2.50631 R43 2.04006 0.00005 0.00000 0.00010 0.00010 2.04016 R44 4.00210 0.00053 -0.00010 0.00628 0.00618 4.00828 R45 2.74153 0.00052 -0.00006 0.00095 0.00088 2.74241 R46 1.92664 -0.00008 0.00010 -0.00264 -0.00253 1.92410 R47 2.58111 -0.00033 0.00007 -0.00177 -0.00170 2.57941 R48 2.92537 -0.00135 -0.00018 -0.00126 -0.00144 2.92394 R49 2.92707 -0.00050 -0.00018 0.00492 0.00474 2.93181 R50 2.06622 0.00022 0.00002 0.00022 0.00024 2.06646 R51 2.32701 -0.00028 0.00000 -0.00041 -0.00041 2.32660 R52 2.55125 0.00042 -0.00011 0.00241 0.00230 2.55354 R53 2.82635 -0.00034 0.00005 -0.00096 -0.00091 2.82544 R54 2.06757 0.00053 0.00002 0.00069 0.00071 2.06828 R55 2.07026 -0.00008 -0.00001 -0.00013 -0.00014 2.07012 R56 2.62048 0.00069 0.00005 -0.00072 -0.00065 2.61983 R57 2.59093 -0.00214 -0.00006 0.00009 0.00005 2.59098 R58 2.55396 0.00089 -0.00003 0.00033 0.00030 2.55426 R59 1.91222 0.00019 0.00001 0.00011 0.00012 1.91234 R60 2.61630 -0.00133 -0.00000 -0.00047 -0.00048 2.61581 R61 2.03883 0.00020 -0.00006 0.00138 0.00133 2.04015 R62 2.50428 0.00004 0.00003 -0.00038 -0.00037 2.50391 R63 2.03997 -0.00004 0.00001 -0.00019 -0.00019 2.03979 R64 4.01053 -0.00108 -0.00014 0.00294 0.00281 4.01333 R65 2.32854 0.00002 0.00001 0.00019 0.00020 2.32873 R66 2.87237 -0.00082 0.00005 -0.00254 -0.00249 2.86988 R67 2.07211 -0.00005 0.00000 -0.00015 -0.00014 2.07197 R68 2.06660 0.00006 0.00001 -0.00003 -0.00003 2.06658 R69 2.06439 -0.00000 0.00001 -0.00026 -0.00025 2.06413 R70 1.90818 0.00005 -0.00001 0.00028 0.00028 1.90845 R71 1.91307 -0.00018 -0.00001 -0.00014 -0.00015 1.91292 R72 2.32826 -0.00014 -0.00003 0.00093 0.00090 2.32916 R73 2.87253 -0.00041 0.00001 -0.00046 -0.00045 2.87208 R74 2.07201 -0.00004 0.00000 -0.00010 -0.00010 2.07191 R75 2.06669 0.00013 -0.00000 0.00040 0.00040 2.06709 R76 2.06435 -0.00001 0.00001 -0.00022 -0.00021 2.06414 R77 1.91861 -0.00000 -0.00031 0.00598 0.00567 1.92428 R78 1.91500 -0.00036 -0.00003 -0.00026 -0.00030 1.91471 R79 2.32550 -0.00004 -0.00001 0.00045 0.00044 2.32594 R80 2.86701 -0.00046 0.00003 -0.00104 -0.00102 2.86599 R81 2.07176 -0.00002 0.00001 -0.00014 -0.00014 2.07162 R82 2.06675 0.00004 -0.00000 0.00009 0.00009 2.06684 R83 2.06400 0.00001 0.00001 -0.00023 -0.00022 2.06378 R84 1.90994 -0.00006 0.00001 -0.00029 -0.00028 1.90966 R85 1.91159 -0.00015 -0.00000 -0.00034 -0.00034 1.91125 R86 2.33106 -0.00130 0.00001 -0.00080 -0.00079 2.33026 R87 2.86782 -0.00002 0.00000 0.00052 0.00053 2.86835 R88 2.07168 0.00016 -0.00003 0.00089 0.00086 2.07253 R89 2.06465 0.00030 -0.00006 0.00084 0.00078 2.06544 R90 2.06534 -0.00006 0.00002 -0.00047 -0.00044 2.06490 R91 1.90766 0.00023 0.00001 0.00041 0.00041 1.90808 R92 1.91051 -0.00009 -0.00001 0.00008 0.00007 1.91058 A1 2.04132 0.00036 -0.00015 0.00570 0.00553 2.04686 A2 2.14526 -0.00054 0.00015 -0.00448 -0.00435 2.14091 A3 2.07211 0.00022 0.00001 0.00143 0.00141 2.07352 A4 1.88112 0.00183 0.00058 -0.00605 -0.00550 1.87562 A5 1.94108 0.00026 -0.00020 0.00328 0.00308 1.94416 A6 1.84719 -0.00050 0.00013 0.00292 0.00303 1.85022 A7 1.94441 -0.00345 -0.00126 0.01150 0.01026 1.95467 A8 1.93044 0.00062 0.00040 -0.00984 -0.00944 1.92100 A9 1.91706 0.00141 0.00041 -0.00246 -0.00203 1.91502 A10 2.11712 -0.00059 -0.00036 0.00561 0.00471 2.12182 A11 2.02055 -0.00034 0.00010 -0.00021 -0.00067 2.01988 A12 2.14181 0.00104 0.00031 -0.00049 -0.00073 2.14108 A13 1.94549 -0.00104 -0.00038 -0.00136 -0.00173 1.94376 A14 1.88707 0.00298 0.00076 -0.00039 0.00037 1.88744 A15 1.90801 -0.00240 -0.00073 0.00419 0.00346 1.91147 A16 1.91093 0.00052 0.00071 0.00029 0.00101 1.91194 A17 1.91702 0.00017 -0.00041 -0.00236 -0.00276 1.91426 A18 1.89440 -0.00018 0.00005 -0.00030 -0.00026 1.89415 A19 1.80494 -0.01072 -0.00120 0.01240 0.01120 1.81614 A20 2.06213 -0.00018 0.00005 -0.00236 -0.00231 2.05981 A21 2.14876 0.00008 -0.00010 0.00258 0.00247 2.15123 A22 2.07156 0.00010 0.00004 0.00001 0.00005 2.07160 A23 1.88031 0.00044 0.00027 -0.00606 -0.00580 1.87451 A24 1.93941 0.00043 -0.00000 0.00073 0.00073 1.94013 A25 1.84222 -0.00012 -0.00002 0.00198 0.00195 1.84418 A26 2.04020 -0.00139 -0.00009 0.01020 0.01012 2.05032 A27 1.84857 0.00050 -0.00037 0.00193 0.00158 1.85015 A28 1.90117 0.00025 0.00020 -0.00936 -0.00916 1.89201 A29 2.09487 -0.00022 0.00019 -0.00556 -0.00552 2.08935 A30 2.03966 0.00064 -0.00013 0.00850 0.00823 2.04790 A31 2.14228 -0.00038 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-1.15579 -0.00040 0.00001 -0.00694 -0.00692 -1.16271 D93 -1.06315 -0.00037 -0.00006 -0.00481 -0.00487 -1.06803 D94 1.08622 -0.00051 -0.00001 -0.00683 -0.00684 1.07938 D95 3.10062 -0.00004 -0.00016 -0.00060 -0.00076 3.09985 D96 0.15989 0.00000 -0.00002 0.01144 0.01141 0.17131 D97 3.11391 -0.00003 -0.00031 0.02165 0.02135 3.13526 D98 -3.05733 0.00070 -0.00039 0.01311 0.01272 -3.04461 D99 -0.10331 0.00066 -0.00068 0.02333 0.02266 -0.08066 D100 1.32128 -0.00168 -0.00019 -0.01575 -0.01594 1.30534 D101 -1.78363 -0.00121 -0.00004 -0.01135 -0.01140 -1.79503 D102 -0.79907 -0.00085 -0.00023 -0.01399 -0.01422 -0.81329 D103 2.37920 -0.00038 -0.00008 -0.00960 -0.00967 2.36952 D104 -2.83688 -0.00107 -0.00008 -0.01786 -0.01793 -2.85482 D105 0.34139 -0.00059 0.00007 -0.01347 -0.01339 0.32800 D106 -3.11453 0.00163 -0.00049 0.01987 0.01937 -3.09516 D107 0.05709 0.00038 -0.00009 0.00240 0.00230 0.05939 D108 -0.00161 0.00127 -0.00061 0.01644 0.01583 0.01422 D109 -3.11317 0.00003 -0.00021 -0.00103 -0.00125 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-0.02881 -2.65492 D128 1.57158 -0.00256 -0.00003 -0.00648 -0.00650 1.56509 D129 3.13892 -0.00279 0.00034 -0.01747 -0.01715 3.12177 D130 0.78898 0.00096 0.00095 -0.03061 -0.02965 0.75932 D131 -1.29651 -0.00182 0.00012 -0.00748 -0.00734 -1.30386 D132 1.76686 0.00006 0.00064 -0.02589 -0.02523 1.74163 D133 -0.37756 -0.00056 0.00110 -0.04185 -0.04072 -0.41828 D134 -2.48617 0.00028 0.00064 -0.02886 -0.02827 -2.51444 D135 -1.45992 -0.00033 0.00051 -0.02647 -0.02593 -1.48586 D136 2.67885 -0.00095 0.00097 -0.04243 -0.04142 2.63742 D137 0.57023 -0.00011 0.00051 -0.02944 -0.02897 0.54126 D138 0.01390 0.00077 -0.00036 0.02299 0.02263 0.03653 D139 3.12911 0.00082 -0.00008 0.01555 0.01548 -3.13860 D140 3.06983 0.00046 -0.00051 0.02336 0.02284 3.09268 D141 -0.09814 0.00051 -0.00024 0.01592 0.01569 -0.08245 D142 2.89425 0.00073 0.00003 0.00860 0.00861 2.90286 D143 -0.29806 0.00107 -0.00006 0.01692 0.01683 -0.28123 D144 -1.20792 -0.00105 -0.00031 0.01872 0.01845 -1.18947 D145 1.88296 -0.00070 -0.00039 0.02704 0.02667 1.90963 D146 0.82425 0.00015 -0.00035 0.02301 0.02266 0.84691 D147 -2.36806 0.00050 -0.00044 0.03133 0.03088 -2.33717 D148 -1.03482 0.00099 -0.00026 -0.02056 -0.02081 -1.05563 D149 1.09466 -0.00015 -0.00003 -0.03400 -0.03402 1.06065 D150 3.12394 -0.00027 0.00006 -0.03942 -0.03940 3.08454 D151 3.04027 0.00048 0.00035 -0.03723 -0.03686 3.00341 D152 -1.11343 -0.00066 0.00058 -0.05067 -0.05007 -1.16350 D153 0.91585 -0.00079 0.00067 -0.05609 -0.05545 0.86040 D154 1.06460 -0.00011 0.00049 -0.04368 -0.04318 1.02142 D155 -3.08910 -0.00125 0.00072 -0.05712 -0.05639 3.13770 D156 -1.05982 -0.00137 0.00081 -0.06254 -0.06177 -1.12159 D157 0.12173 -0.00032 0.00013 -0.01238 -0.01226 0.10946 D158 3.13545 -0.00028 0.00033 -0.01430 -0.01398 3.12147 D159 -3.07271 -0.00001 0.00003 -0.00383 -0.00380 -3.07651 D160 -0.05899 0.00003 0.00024 -0.00575 -0.00551 -0.06450 D161 -1.14719 -0.00227 0.00077 -0.01360 -0.01282 -1.16002 D162 2.00882 -0.00274 0.00081 -0.03370 -0.03290 1.97592 D163 2.99630 -0.00045 0.00054 -0.00059 -0.00006 2.99624 D164 -0.13087 -0.00092 0.00058 -0.02070 -0.02013 -0.15100 D165 0.94229 -0.00013 0.00023 0.01056 0.01080 0.95309 D166 -2.18488 -0.00060 0.00027 -0.00955 -0.00927 -2.19415 D167 -3.13134 -0.00044 0.00042 -0.02276 -0.02240 3.12944 D168 -0.01737 -0.00024 0.00008 -0.00854 -0.00852 -0.02589 D169 -0.00083 -0.00012 0.00039 -0.00736 -0.00696 -0.00779 D170 3.11314 0.00008 0.00005 0.00686 0.00692 3.12006 D171 3.13235 0.00075 -0.00022 0.01101 0.01070 -3.14013 D172 -0.04625 0.00033 -0.00025 0.01922 0.01893 -0.02732 D173 0.00324 0.00031 -0.00019 -0.00645 -0.00664 -0.00340 D174 3.10782 -0.00011 -0.00021 0.00177 0.00158 3.10941 D175 -0.00198 -0.00012 -0.00047 0.01929 0.01882 0.01684 D176 3.14135 0.00040 -0.00016 0.00600 0.00585 -3.13599 D177 -3.11644 -0.00032 -0.00014 0.00538 0.00521 -3.11123 D178 0.02688 0.00019 0.00017 -0.00791 -0.00776 0.01912 D179 -0.00447 -0.00039 -0.00009 0.01797 0.01788 0.01341 D180 3.00295 -0.00030 -0.00017 0.01658 0.01641 3.01936 D181 -3.11179 -0.00000 -0.00006 0.01027 0.01020 -3.10159 D182 -0.10437 0.00010 -0.00014 0.00888 0.00873 -0.09564 D183 0.00390 0.00031 0.00034 -0.02267 -0.02231 -0.01841 D184 -2.99030 0.00088 0.00049 -0.02265 -0.02215 -3.01245 D185 -3.13947 -0.00022 0.00003 -0.00898 -0.00895 3.13476 D186 0.14951 0.00035 0.00018 -0.00895 -0.00879 0.14072 D187 1.03244 0.00196 -0.00007 0.03432 0.03426 1.06670 D188 -2.83371 -0.00229 -0.00067 0.03725 0.03661 -2.79710 D189 -0.89901 -0.00126 -0.00010 0.02654 0.02642 -0.87259 D190 -2.27815 0.00171 -0.00020 0.03343 0.03323 -2.24492 D191 0.13888 -0.00254 -0.00080 0.03636 0.03558 0.17446 D192 2.07358 -0.00151 -0.00023 0.02565 0.02539 2.09897 D193 -1.69229 -0.00005 0.00027 -0.01026 -0.00999 -1.70228 D194 0.41040 -0.00003 0.00024 -0.00922 -0.00898 0.40143 D195 2.53928 -0.00008 0.00023 -0.00934 -0.00911 2.53017 D196 1.44346 -0.00009 0.00036 -0.01393 -0.01358 1.42988 D197 -2.73704 -0.00007 0.00032 -0.01289 -0.01257 -2.74960 D198 -0.60816 -0.00012 0.00032 -0.01302 -0.01270 -0.62086 D199 -1.67687 -0.00008 0.00032 -0.01253 -0.01221 -1.68908 D200 0.42661 -0.00008 0.00028 -0.01143 -0.01115 0.41546 D201 2.55385 -0.00008 0.00029 -0.01137 -0.01108 2.54277 D202 1.44641 -0.00008 0.00028 -0.01319 -0.01291 1.43350 D203 -2.73330 -0.00007 0.00024 -0.01208 -0.01184 -2.74514 D204 -0.60605 -0.00008 0.00025 -0.01203 -0.01178 -0.61783 D205 -1.64766 -0.00011 0.00031 -0.01340 -0.01310 -1.66075 D206 0.45369 -0.00009 0.00028 -0.01261 -0.01233 0.44136 D207 2.58222 -0.00010 0.00026 -0.01201 -0.01174 2.57048 D208 1.45255 -0.00004 0.00023 -0.00834 -0.00812 1.44443 D209 -2.72929 -0.00002 0.00020 -0.00755 -0.00735 -2.73663 D210 -0.60075 -0.00003 0.00019 -0.00695 -0.00676 -0.60752 D211 -1.73333 -0.00004 0.00028 -0.00763 -0.00735 -1.74067 D212 0.36445 -0.00002 0.00032 -0.00686 -0.00654 0.35791 D213 2.49952 -0.00013 0.00022 -0.00628 -0.00605 2.49347 D214 1.38186 -0.00002 0.00056 -0.01519 -0.01464 1.36723 D215 -2.80355 0.00001 0.00060 -0.01441 -0.01382 -2.81737 D216 -0.66847 -0.00010 0.00050 -0.01384 -0.01334 -0.68182 Item Value Threshold Converged? Maximum Force 0.010724 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.700916 0.001800 NO RMS Displacement 0.138636 0.001200 NO Predicted change in Energy=-2.317848D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:40:45 2025, MaxMem= 4026531840 cpu: 2.7 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.857063 4.133804 -0.683178 2 6 0 2.521136 4.089620 -1.276146 3 6 0 2.040085 5.543766 -1.440871 4 8 0 1.666915 6.214663 -0.473884 5 6 0 1.556512 3.258892 -0.420635 6 16 0 -0.071703 3.021771 -1.275473 7 1 0 3.938032 4.518205 0.249675 8 1 0 2.641561 3.621845 -2.254989 9 1 0 2.017888 2.284924 -0.235741 10 1 0 1.399091 3.756238 0.539203 11 7 0 -1.766212 9.352682 0.380991 12 6 0 -1.519385 8.238854 1.295695 13 6 0 -0.297620 8.617713 2.167389 14 8 0 -0.468187 9.215391 3.230580 15 6 0 -1.463793 6.902772 0.540135 16 16 0 -1.441111 5.476243 1.726885 17 1 0 -1.027145 9.616316 -0.256771 18 1 0 -2.376502 8.217138 1.971820 19 1 0 -2.367659 6.842777 -0.073208 20 1 0 -0.602024 6.857157 -0.131517 21 7 0 -3.427447 -3.788387 1.886098 22 6 0 -3.565206 -2.344774 1.760949 23 6 0 -3.872791 -1.892858 0.320646 24 8 0 -4.517429 -0.859819 0.114425 25 6 0 -2.270276 -1.671043 2.292856 26 6 0 -2.273778 -0.180841 2.211033 27 7 0 -2.994236 0.644279 3.058621 28 6 0 -1.659289 0.671979 1.329926 29 6 0 -2.815106 1.925700 2.666968 30 7 0 -2.004493 1.977311 1.618510 31 1 0 -2.553559 -4.165110 2.229057 32 1 0 -4.421462 -2.012479 2.354457 33 1 0 -2.131197 -1.998292 3.330629 34 1 0 -1.414202 -2.042728 1.720186 35 1 0 -3.554007 0.349191 3.848614 36 1 0 -1.006311 0.438883 0.501857 37 1 0 -3.268978 2.772073 3.160126 38 7 0 -7.094407 0.560909 -0.254419 39 6 0 -7.459784 1.194191 -1.508013 40 6 0 -8.446193 0.385209 -2.383583 41 8 0 -9.011087 0.931631 -3.331281 42 6 0 -6.210633 1.528346 -2.365307 43 6 0 -5.255948 2.468271 -1.701517 44 7 0 -5.554647 3.792168 -1.418564 45 6 0 -3.976562 2.294459 -1.240171 46 6 0 -4.488121 4.354419 -0.807529 47 7 0 -3.502963 3.475490 -0.695231 48 1 0 -6.207370 0.066318 -0.181881 49 1 0 -7.994565 2.117449 -1.268431 50 1 0 -5.674150 0.603942 -2.601032 51 1 0 -6.565143 1.946298 -3.313817 52 1 0 -6.417837 4.272117 -1.639087 53 1 0 -3.381865 1.393428 -1.244839 54 1 0 -4.462563 5.381504 -0.476524 55 30 0 -1.652484 3.629297 0.335522 56 6 0 4.993636 3.929805 -1.411511 57 8 0 4.967245 3.595149 -2.597219 58 6 0 6.294497 4.156739 -0.661424 59 1 0 6.664597 5.164705 -0.883252 60 1 0 6.186998 4.061904 0.422724 61 1 0 7.038239 3.440497 -1.017723 62 7 0 2.088745 6.037857 -2.694097 63 1 0 2.337006 5.462759 -3.486275 64 1 0 1.782906 6.986737 -2.869568 65 6 0 -2.923325 10.073391 0.375749 66 8 0 -3.867185 9.824215 1.128204 67 6 0 -2.959562 11.229212 -0.610491 68 1 0 -2.695045 12.156676 -0.088997 69 1 0 -2.269860 11.100366 -1.449674 70 1 0 -3.977818 11.337383 -0.990714 71 7 0 0.936601 8.358098 1.659164 72 1 0 1.113454 7.716706 0.888291 73 1 0 1.722961 8.553253 2.267577 74 6 0 -4.525477 -4.603123 1.830175 75 8 0 -5.638263 -4.154346 1.555852 76 6 0 -4.267992 -6.077124 2.077472 77 1 0 -4.140920 -6.585387 1.114510 78 1 0 -3.374889 -6.262054 2.681124 79 1 0 -5.139230 -6.509990 2.573723 80 7 0 -3.329660 -2.633617 -0.664470 81 1 0 -2.879681 -3.516641 -0.466983 82 1 0 -3.503962 -2.384679 -1.629123 83 6 0 -7.869101 0.697577 0.861060 84 8 0 -8.928447 1.328652 0.850111 85 6 0 -7.358229 -0.018062 2.098310 86 1 0 -7.903247 -0.962357 2.217029 87 1 0 -6.290211 -0.243733 2.043375 88 1 0 -7.564457 0.597901 2.976972 89 7 0 -8.592919 -0.922049 -2.074558 90 1 0 -8.157341 -1.323474 -1.256851 91 1 0 -9.239909 -1.487132 -2.607731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0601232 0.0282425 0.0228270 Leave Link 202 at Sat Jan 4 23:40:45 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7496.0066529865 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6907 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.16D-11 GePol: Maximum weight of points = 0.21396 GePol: Number of points with low weight = 483 GePol: Fraction of low-weight points (<1% of avg) = 6.99% GePol: Cavity surface area = 873.794 Ang**2 GePol: Cavity volume = 980.132 Ang**3 Leave Link 301 at Sat Jan 4 23:40:45 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 26499 LenP2D= 81127. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.09D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 792 781 781 781 792 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:40:46 2025, MaxMem= 4026531840 cpu: 21.8 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:40:46 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.004299 -0.031341 0.001742 Rot= 1.000000 -0.000336 0.000210 0.000191 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39093918098 Leave Link 401 at Sat Jan 4 23:40:49 2025, MaxMem= 4026531840 cpu: 66.1 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 143119947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.92D-14 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 8.15D-14 for 5293 4176. Iteration 1 A^-1*A deviation from unit magnitude is 4.74D-14 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 4.29D-13 for 5865 5828. E= -3298.57549187498 DIIS: error= 5.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.57549187498 IErMin= 1 ErrMin= 5.58D-03 ErrMax= 5.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-02 BMatP= 5.85D-02 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 GapD= 0.758 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.05D-04 MaxDP=4.51D-02 OVMax= 4.60D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.05D-04 CP: 9.99D-01 E= -3298.67669063390 Delta-E= -0.101198758921 Rises=F Damp=F DIIS: error= 1.51D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.67669063390 IErMin= 2 ErrMin= 1.51D-03 ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 5.85D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 Coeff-Com: -0.554D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.545D-01 0.105D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.78D-05 MaxDP=9.38D-03 DE=-1.01D-01 OVMax= 1.08D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.99D-05 CP: 9.99D-01 1.07D+00 E= -3298.67694180047 Delta-E= -0.000251166570 Rises=F Damp=F DIIS: error= 2.12D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.67694180047 IErMin= 2 ErrMin= 1.51D-03 ErrMax= 2.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 1.05D-03 IDIUse=3 WtCom= 1.78D-01 WtEn= 8.22D-01 Coeff-Com: -0.452D-01 0.629D+00 0.416D+00 Coeff-En: 0.000D+00 0.430D+00 0.570D+00 Coeff: -0.806D-02 0.465D+00 0.543D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.74D-05 MaxDP=1.14D-02 DE=-2.51D-04 OVMax= 1.32D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.93D-05 CP: 9.99D-01 1.09D+00 3.20D-01 E= -3298.67770671769 Delta-E= -0.000764917213 Rises=F Damp=F DIIS: error= 1.26D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.67770671769 IErMin= 4 ErrMin= 1.26D-03 ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-04 BMatP= 1.05D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: -0.148D-01 0.168D+00 0.383D+00 0.463D+00 Coeff-En: 0.000D+00 0.000D+00 0.331D+00 0.669D+00 Coeff: -0.146D-01 0.166D+00 0.383D+00 0.466D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=4.38D-03 DE=-7.65D-04 OVMax= 6.14D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.24D-06 CP: 9.99D-01 1.09D+00 5.81D-01 5.45D-01 E= -3298.67823681507 Delta-E= -0.000530097384 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.67823681507 IErMin= 5 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 7.00D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: -0.387D-02 0.338D-01 0.174D+00 0.262D+00 0.534D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.386D-02 0.338D-01 0.174D+00 0.261D+00 0.534D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=8.34D-04 DE=-5.30D-04 OVMax= 1.09D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.86D-06 CP: 9.99D-01 1.09D+00 5.81D-01 6.00D-01 6.97D-01 E= -3298.67824817786 Delta-E= -0.000011362787 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.67824817786 IErMin= 6 ErrMin= 3.29D-05 ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-07 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-03-0.109D-01 0.177D-01 0.436D-01 0.234D+00 0.715D+00 Coeff: 0.408D-03-0.109D-01 0.177D-01 0.436D-01 0.234D+00 0.715D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=1.39D-04 DE=-1.14D-05 OVMax= 2.12D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.53D-07 CP: 9.99D-01 1.09D+00 5.88D-01 6.09D-01 7.44D-01 CP: 7.65D-01 E= -3298.67824886922 Delta-E= -0.000000691358 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.67824886922 IErMin= 7 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 8.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-03-0.837D-02-0.470D-03 0.906D-02 0.102D+00 0.405D+00 Coeff-Com: 0.492D+00 Coeff: 0.463D-03-0.837D-02-0.470D-03 0.906D-02 0.102D+00 0.405D+00 Coeff: 0.492D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.44D-07 MaxDP=4.08D-05 DE=-6.91D-07 OVMax= 4.85D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.14D-07 CP: 9.99D-01 1.09D+00 5.88D-01 6.10D-01 7.56D-01 CP: 8.11D-01 6.96D-01 E= -3298.67824896160 Delta-E= -0.000000092386 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.67824896160 IErMin= 8 ErrMin= 3.50D-06 ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-03-0.321D-02-0.261D-02-0.687D-03 0.262D-01 0.130D+00 Coeff-Com: 0.272D+00 0.578D+00 Coeff: 0.204D-03-0.321D-02-0.261D-02-0.687D-03 0.262D-01 0.130D+00 Coeff: 0.272D+00 0.578D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=1.59D-05 DE=-9.24D-08 OVMax= 2.01D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 9.99D-01 1.09D+00 5.87D-01 6.11D-01 7.62D-01 CP: 8.22D-01 7.41D-01 7.82D-01 E= -3298.67824897070 Delta-E= -0.000000009097 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.67824897070 IErMin= 9 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-04-0.203D-03-0.136D-02-0.204D-02-0.416D-02-0.254D-02 Coeff-Com: 0.588D-01 0.320D+00 0.631D+00 Coeff: 0.260D-04-0.203D-03-0.136D-02-0.204D-02-0.416D-02-0.254D-02 Coeff: 0.588D-01 0.320D+00 0.631D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.90D-08 MaxDP=5.83D-06 DE=-9.10D-09 OVMax= 1.03D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.93D-08 CP: 9.99D-01 1.09D+00 5.88D-01 6.11D-01 7.61D-01 CP: 8.28D-01 7.65D-01 8.80D-01 7.24D-01 E= -3298.67824897213 Delta-E= -0.000000001428 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.67824897213 IErMin=10 ErrMin= 3.33D-07 ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-05 0.182D-03-0.453D-03-0.953D-03-0.427D-02-0.123D-01 Coeff-Com: 0.640D-02 0.111D+00 0.319D+00 0.581D+00 Coeff: -0.424D-05 0.182D-03-0.453D-03-0.953D-03-0.427D-02-0.123D-01 Coeff: 0.640D-02 0.111D+00 0.319D+00 0.581D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=1.51D-06 DE=-1.43D-09 OVMax= 2.23D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 9.99D-01 1.09D+00 5.88D-01 6.11D-01 7.62D-01 CP: 8.27D-01 7.74D-01 8.86D-01 7.72D-01 7.49D-01 E= -3298.67824897245 Delta-E= -0.000000000327 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.67824897245 IErMin=11 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-05 0.123D-03-0.117D-03-0.332D-03-0.197D-02-0.658D-02 Coeff-Com: -0.221D-02 0.292D-01 0.114D+00 0.336D+00 0.532D+00 Coeff: -0.487D-05 0.123D-03-0.117D-03-0.332D-03-0.197D-02-0.658D-02 Coeff: -0.221D-02 0.292D-01 0.114D+00 0.336D+00 0.532D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.92D-09 MaxDP=6.87D-07 DE=-3.27D-10 OVMax= 5.87D-07 Error on total polarization charges = 0.01298 SCF Done: E(RB3LYP) = -3298.67824897 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0283 KE= 3.207761368608D+03 PE=-2.276172662736D+04 EE= 8.759280356798D+03 Leave Link 502 at Sat Jan 4 23:42:09 2025, MaxMem= 4026531840 cpu: 1798.2 elap: 79.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:42:09 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= 42778 NPrTT= 267116 LenC2= 26499 LenP2D= 81127. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 330 Leave Link 701 at Sat Jan 4 23:42:12 2025, MaxMem= 4026531840 cpu: 70.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:42:12 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:42:24 2025, MaxMem= 4026531840 cpu: 290.9 elap: 12.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.02676178D+00-8.44484439D+00-2.93269002D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000342088 -0.000328078 0.000888184 2 6 0.001108803 0.001622197 0.000567601 3 6 -0.005933484 -0.000360175 -0.001273225 4 8 0.003249041 0.000993498 0.003280677 5 6 -0.000469973 0.001420783 -0.001357427 6 16 0.000114113 -0.000139583 0.000385212 7 1 -0.000330385 -0.000411345 0.000278566 8 1 0.000605993 -0.000114281 0.000338898 9 1 -0.000002076 -0.000207170 0.000172324 10 1 0.000339461 0.000182741 0.000366448 11 7 0.001016514 -0.000098223 -0.001199179 12 6 0.000197100 0.000870559 0.000117088 13 6 -0.001664578 -0.002850857 -0.000570306 14 8 0.001621825 -0.000568584 -0.000198049 15 6 -0.000848457 -0.000088828 0.000848573 16 16 -0.000438984 0.000170740 0.000276640 17 1 0.000179950 -0.000080368 -0.000445315 18 1 0.001301733 0.001335275 0.000140960 19 1 0.000383657 0.000676784 -0.000410529 20 1 0.000279498 -0.000924681 0.000485660 21 7 0.000368399 0.000825640 0.000435968 22 6 -0.000122534 -0.000543293 -0.000381748 23 6 0.001569743 -0.000780102 -0.001244436 24 8 -0.001479877 0.000487209 0.000302969 25 6 -0.000224295 -0.000531224 0.000324318 26 6 0.001306838 0.001185211 0.000137787 27 7 -0.000498203 0.000135706 -0.000687224 28 6 -0.000049136 -0.000221803 -0.000198315 29 6 0.000938446 -0.000345413 0.000761393 30 7 -0.000792903 -0.000535801 0.000031998 31 1 0.000354522 0.000082739 -0.000141106 32 1 -0.000373637 -0.000325283 0.000269395 33 1 0.000065366 0.000062692 -0.000053275 34 1 0.000221579 0.000015407 -0.000096996 35 1 -0.000310307 0.000082558 -0.000046336 36 1 -0.000037975 -0.000068550 -0.000056959 37 1 0.000010936 0.000022443 0.000024332 38 7 0.000828901 -0.001247255 -0.001334975 39 6 -0.000601743 -0.000437150 -0.001167990 40 6 0.000888436 -0.000089932 0.000148188 41 8 0.000164616 -0.000067464 0.000162229 42 6 -0.000237418 0.000279432 0.001841827 43 6 0.000145186 0.001243245 -0.000489321 44 7 0.000246600 -0.000202285 0.000708020 45 6 0.000533464 -0.000663545 -0.000695593 46 6 0.000742218 0.001710946 -0.001895092 47 7 -0.001078787 -0.001923435 0.002300548 48 1 0.001113281 -0.000140528 -0.000325738 49 1 -0.000382470 0.000148088 0.000087135 50 1 0.000424220 -0.000474942 0.000063481 51 1 -0.000508504 -0.000409692 0.000226528 52 1 -0.000085437 0.000215650 0.000184968 53 1 -0.000244611 0.000219848 -0.000145737 54 1 -0.000093481 0.000056421 -0.000032441 55 30 0.000976544 0.000292364 -0.000396909 56 6 -0.000134194 -0.000302456 -0.000619318 57 8 0.000865873 -0.000085106 -0.000112360 58 6 -0.000013283 0.000088535 -0.000191483 59 1 0.000069851 -0.000058983 -0.000112450 60 1 -0.000176776 -0.000044417 -0.000031465 61 1 0.000143683 -0.000088988 0.000050004 62 7 0.000511504 -0.000340012 -0.001676508 63 1 0.000498681 0.000487784 -0.000060308 64 1 0.000309044 0.000004012 0.000177057 65 6 -0.000932974 -0.000034761 0.000394929 66 8 -0.000126059 0.000497929 -0.000337160 67 6 -0.000087285 0.000144047 0.000168050 68 1 -0.000114572 -0.000054814 0.000116340 69 1 0.000030614 -0.000135400 0.000102730 70 1 -0.000087724 0.000046702 -0.000176058 71 7 0.000073494 -0.001878395 -0.000241812 72 1 -0.002263046 0.000003317 0.000659041 73 1 -0.000297056 0.000828317 -0.000770642 74 6 -0.000921450 0.000259997 0.000353233 75 8 0.000339145 -0.000390216 -0.000285935 76 6 -0.000046978 -0.000113237 -0.000301115 77 1 -0.000128699 -0.000081106 -0.000024909 78 1 0.000003194 0.000238127 -0.000042431 79 1 -0.000072909 -0.000063595 0.000082859 80 7 -0.000436758 -0.000025350 0.000769363 81 1 0.000033206 -0.000067826 0.000014786 82 1 -0.000172250 0.000080765 0.000018702 83 6 -0.001330918 -0.000024853 -0.000557400 84 8 0.000123716 0.000070071 0.000649074 85 6 0.000376732 -0.000005791 0.000303875 86 1 -0.000137597 0.000230433 -0.000026186 87 1 -0.000134798 0.000364071 -0.000285623 88 1 0.000014369 0.000097271 0.000190463 89 7 -0.000096150 0.000778215 0.000378797 90 1 0.000156835 0.000361784 0.000138601 91 1 0.000015901 0.000055625 -0.000028432 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933484 RMS 0.000788669 Leave Link 716 at Sat Jan 4 23:42:24 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 0.011482314 RMS 0.001315540 Search for a local minimum. Step number 21 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13155D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -1.02D-03 DEPred=-2.32D-03 R= 4.40D-01 Trust test= 4.40D-01 RLast= 5.82D-01 DXMaxT set to 6.28D-01 ITU= 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.00277 0.00321 0.00337 0.00369 Eigenvalues --- 0.00390 0.00429 0.00441 0.00457 0.00486 Eigenvalues --- 0.00491 0.00500 0.00590 0.00630 0.00644 Eigenvalues --- 0.00660 0.00660 0.00663 0.00816 0.01118 Eigenvalues --- 0.01173 0.01237 0.01284 0.01325 0.01342 Eigenvalues --- 0.01363 0.01395 0.01403 0.01417 0.01424 Eigenvalues --- 0.01439 0.01466 0.01510 0.01544 0.01671 Eigenvalues --- 0.01766 0.01864 0.02033 0.02092 0.02129 Eigenvalues --- 0.02136 0.02177 0.02260 0.02272 0.02341 Eigenvalues --- 0.02351 0.02358 0.02410 0.02435 0.02452 Eigenvalues --- 0.02476 0.02486 0.02496 0.02534 0.02551 Eigenvalues --- 0.02566 0.02569 0.02696 0.02831 0.03034 Eigenvalues --- 0.03214 0.03979 0.04058 0.04219 0.04353 Eigenvalues --- 0.04491 0.04680 0.04846 0.04921 0.05127 Eigenvalues --- 0.05247 0.05374 0.05435 0.05622 0.05860 Eigenvalues --- 0.05967 0.06057 0.06300 0.06381 0.06580 Eigenvalues --- 0.06675 0.06808 0.06996 0.07008 0.07013 Eigenvalues --- 0.07039 0.07070 0.07544 0.07556 0.07561 Eigenvalues --- 0.07568 0.09526 0.09603 0.10298 0.10528 Eigenvalues --- 0.11060 0.11091 0.11813 0.12215 0.12562 Eigenvalues --- 0.13025 0.13095 0.13475 0.13806 0.14540 Eigenvalues --- 0.15270 0.15374 0.15520 0.15712 0.15857 Eigenvalues --- 0.15930 0.15971 0.15989 0.15995 0.15998 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16011 0.16021 0.16049 0.16155 0.16427 Eigenvalues --- 0.16923 0.17251 0.17544 0.17811 0.18585 Eigenvalues --- 0.18952 0.19110 0.19495 0.20687 0.20985 Eigenvalues --- 0.21689 0.21959 0.21998 0.22044 0.22093 Eigenvalues --- 0.22176 0.22543 0.22643 0.22752 0.22873 Eigenvalues --- 0.23426 0.23557 0.23820 0.24314 0.24861 Eigenvalues --- 0.24917 0.24938 0.24944 0.24980 0.24988 Eigenvalues --- 0.24995 0.24999 0.25004 0.25022 0.25038 Eigenvalues --- 0.25111 0.25173 0.25215 0.25275 0.25438 Eigenvalues --- 0.25651 0.28558 0.28878 0.29156 0.29200 Eigenvalues --- 0.29327 0.29429 0.29648 0.29811 0.30893 Eigenvalues --- 0.31541 0.31551 0.31554 0.31701 0.32000 Eigenvalues --- 0.32915 0.33257 0.33372 0.33417 0.33996 Eigenvalues --- 0.34695 0.34758 0.34801 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34819 0.34874 0.35299 0.35785 0.35930 Eigenvalues --- 0.35965 0.35984 0.36005 0.36025 0.36030 Eigenvalues --- 0.36046 0.36074 0.36094 0.36108 0.36112 Eigenvalues --- 0.36138 0.36239 0.36439 0.36672 0.38662 Eigenvalues --- 0.41527 0.42957 0.44901 0.45497 0.45802 Eigenvalues --- 0.45964 0.45968 0.45972 0.45973 0.45974 Eigenvalues --- 0.45976 0.45987 0.47914 0.48221 0.50819 Eigenvalues --- 0.51244 0.51328 0.51367 0.51467 0.51549 Eigenvalues --- 0.53847 0.54054 0.54157 0.54644 0.55010 Eigenvalues --- 0.55087 0.56042 0.56298 0.57101 0.58320 Eigenvalues --- 0.58350 0.58466 0.91496 0.91498 0.91506 Eigenvalues --- 0.93004 0.96422 0.97003 0.97451 0.97811 Eigenvalues --- 2.20164 2.80460 RFO step: Lambda=-2.29092397D-03 EMin= 2.00128405D-03 Quartic linear search produced a step of -0.29699. Iteration 1 RMS(Cart)= 0.11945153 RMS(Int)= 0.00194677 Iteration 2 RMS(Cart)= 0.00594380 RMS(Int)= 0.00003270 Iteration 3 RMS(Cart)= 0.00000726 RMS(Int)= 0.00003260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003260 ITry= 1 IFail=0 DXMaxC= 6.31D-01 DCOld= 1.00D+10 DXMaxT= 6.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76331 0.00009 -0.00021 -0.00049 -0.00070 2.76261 R2 1.91277 0.00007 -0.00010 0.00090 0.00080 1.91356 R3 2.57993 0.00125 0.00041 0.00165 0.00206 2.58199 R4 2.91109 0.00112 0.00116 -0.00499 -0.00383 2.90726 R5 2.89844 0.00002 0.00114 -0.00844 -0.00730 2.89114 R6 2.06270 -0.00019 -0.00026 -0.00005 -0.00032 2.06238 R7 2.33320 0.00213 -0.00087 0.00267 0.00180 2.33500 R8 2.54733 0.00156 0.00115 0.00121 0.00237 2.54969 R9 3.50393 0.00088 0.00052 -0.00500 -0.00447 3.49946 R10 2.06635 0.00021 0.00019 0.00043 0.00062 2.06697 R11 2.06441 0.00036 0.00016 0.00107 0.00123 2.06564 R12 4.41697 -0.00105 0.00201 -0.00890 -0.00689 4.41008 R13 2.76328 0.00113 -0.00086 0.00324 0.00238 2.76566 R14 1.91083 0.00039 0.00011 0.00109 0.00120 1.91203 R15 2.57611 0.00137 0.00127 -0.00014 0.00113 2.57724 R16 2.92517 -0.00373 -0.00052 -0.00796 -0.00848 2.91669 R17 2.90248 -0.00281 -0.00014 -0.00080 -0.00095 2.90154 R18 2.06341 -0.00096 -0.00009 -0.00222 -0.00231 2.06110 R19 2.32727 -0.00067 -0.00074 0.00023 -0.00051 2.32676 R20 2.56961 -0.00192 0.00029 -0.00627 -0.00597 2.56363 R21 3.50689 -0.00086 -0.00034 -0.00080 -0.00114 3.50575 R22 2.06730 -0.00012 0.00005 -0.00099 -0.00094 2.06636 R23 2.06650 -0.00004 0.00068 0.00064 0.00132 2.06782 R24 4.38798 -0.00253 -0.00488 0.00699 0.00211 4.39009 R25 2.75061 -0.00076 -0.00028 -0.00203 -0.00231 2.74830 R26 1.91154 0.00023 -0.00012 0.00119 0.00107 1.91261 R27 2.58595 0.00075 0.00055 0.00029 0.00084 2.58679 R28 2.91123 0.00012 0.00014 -0.00002 0.00012 2.91134 R29 2.93588 0.00111 0.00110 0.00129 0.00239 2.93827 R30 2.06651 0.00034 0.00031 0.00045 0.00076 2.06727 R31 2.33383 0.00113 0.00037 0.00015 0.00052 2.33435 R32 2.54529 -0.00082 -0.00106 0.00104 -0.00002 2.54527 R33 2.82032 0.00086 0.00007 0.00211 0.00219 2.82251 R34 2.07303 -0.00006 -0.00016 0.00030 0.00014 2.07316 R35 2.06920 0.00022 0.00026 0.00036 0.00062 2.06981 R36 2.61731 -0.00012 -0.00013 0.00033 0.00020 2.61751 R37 2.59192 0.00008 -0.00005 -0.00056 -0.00062 2.59130 R38 2.55464 -0.00065 -0.00004 -0.00104 -0.00107 2.55357 R39 1.91274 0.00011 -0.00004 0.00053 0.00048 1.91323 R40 2.60915 0.00030 -0.00029 0.00108 0.00080 2.60995 R41 2.04091 0.00003 0.00000 0.00014 0.00014 2.04106 R42 2.50631 -0.00015 -0.00008 -0.00027 -0.00035 2.50595 R43 2.04016 0.00003 -0.00003 0.00015 0.00012 2.04028 R44 4.00828 0.00056 -0.00183 0.00621 0.00437 4.01265 R45 2.74241 -0.00069 -0.00026 -0.00257 -0.00283 2.73958 R46 1.92410 0.00102 0.00075 0.00068 0.00144 1.92554 R47 2.57941 0.00092 0.00051 0.00045 0.00095 2.58036 R48 2.92394 -0.00172 0.00043 -0.00754 -0.00711 2.91682 R49 2.93181 -0.00173 -0.00141 -0.00117 -0.00257 2.92924 R50 2.06646 0.00033 -0.00007 0.00105 0.00098 2.06744 R51 2.32660 -0.00023 0.00012 -0.00036 -0.00024 2.32636 R52 2.55354 -0.00104 -0.00068 -0.00048 -0.00116 2.55238 R53 2.82544 -0.00032 0.00027 -0.00027 0.00000 2.82544 R54 2.06828 0.00060 -0.00021 0.00204 0.00183 2.07011 R55 2.07012 -0.00019 0.00004 -0.00060 -0.00056 2.06956 R56 2.61983 0.00046 0.00019 0.00080 0.00099 2.62082 R57 2.59098 -0.00102 -0.00001 -0.00118 -0.00119 2.58979 R58 2.55426 0.00006 -0.00009 -0.00074 -0.00084 2.55342 R59 1.91234 0.00013 -0.00003 0.00058 0.00055 1.91289 R60 2.61581 -0.00092 0.00014 -0.00086 -0.00071 2.61510 R61 2.04015 -0.00032 -0.00039 -0.00028 -0.00067 2.03948 R62 2.50391 0.00060 0.00011 0.00077 0.00089 2.50480 R63 2.03979 0.00004 0.00006 0.00006 0.00011 2.03990 R64 4.01333 -0.00095 -0.00083 -0.00255 -0.00338 4.00995 R65 2.32873 0.00011 -0.00006 0.00015 0.00009 2.32882 R66 2.86988 -0.00014 0.00074 -0.00256 -0.00182 2.86806 R67 2.07197 -0.00001 0.00004 -0.00008 -0.00004 2.07193 R68 2.06658 -0.00001 0.00001 0.00004 0.00005 2.06663 R69 2.06413 0.00014 0.00007 0.00032 0.00039 2.06453 R70 1.90845 -0.00011 -0.00008 0.00009 0.00001 1.90846 R71 1.91292 -0.00012 0.00004 -0.00037 -0.00033 1.91259 R72 2.32916 -0.00021 -0.00027 0.00008 -0.00019 2.32897 R73 2.87208 -0.00012 0.00013 -0.00114 -0.00101 2.87107 R74 2.07191 -0.00002 0.00003 -0.00009 -0.00006 2.07185 R75 2.06709 -0.00004 -0.00012 0.00021 0.00009 2.06718 R76 2.06414 0.00015 0.00006 0.00034 0.00040 2.06454 R77 1.92428 -0.00089 -0.00168 -0.00250 -0.00418 1.92010 R78 1.91471 -0.00054 0.00009 -0.00154 -0.00145 1.91326 R79 2.32594 -0.00039 -0.00013 -0.00031 -0.00044 2.32549 R80 2.86599 -0.00007 0.00030 -0.00128 -0.00098 2.86502 R81 2.07162 0.00004 0.00004 0.00008 0.00012 2.07174 R82 2.06684 -0.00006 -0.00003 -0.00004 -0.00007 2.06677 R83 2.06378 0.00012 0.00006 0.00030 0.00037 2.06415 R84 1.90966 0.00008 0.00008 -0.00000 0.00008 1.90974 R85 1.91125 0.00003 0.00010 -0.00031 -0.00021 1.91104 R86 2.33026 -0.00008 0.00024 -0.00068 -0.00045 2.32981 R87 2.86835 -0.00013 -0.00016 -0.00046 -0.00062 2.86773 R88 2.07253 -0.00013 -0.00025 0.00010 -0.00015 2.07238 R89 2.06544 -0.00019 -0.00023 -0.00076 -0.00099 2.06444 R90 2.06490 0.00021 0.00013 0.00050 0.00063 2.06553 R91 1.90808 0.00004 -0.00012 0.00050 0.00038 1.90846 R92 1.91058 -0.00003 -0.00002 -0.00013 -0.00015 1.91043 A1 2.04686 -0.00051 -0.00164 0.00089 -0.00079 2.04606 A2 2.14091 0.00048 0.00129 0.00043 0.00168 2.14259 A3 2.07352 0.00009 -0.00042 0.00287 0.00241 2.07594 A4 1.87562 0.00021 0.00163 0.00492 0.00653 1.88216 A5 1.94416 -0.00097 -0.00092 -0.00269 -0.00359 1.94057 A6 1.85022 -0.00016 -0.00090 -0.00129 -0.00220 1.84802 A7 1.95467 0.00016 -0.00305 -0.00653 -0.00957 1.94510 A8 1.92100 0.00069 0.00280 0.00256 0.00536 1.92636 A9 1.91502 0.00007 0.00060 0.00337 0.00398 1.91900 A10 2.12182 -0.00233 -0.00140 -0.01042 -0.01194 2.10988 A11 2.01988 0.00047 0.00020 0.00109 0.00116 2.02104 A12 2.14108 0.00180 0.00022 0.00861 0.00867 2.14976 A13 1.94376 0.00383 0.00051 -0.00413 -0.00362 1.94014 A14 1.88744 0.00016 -0.00011 0.00434 0.00424 1.89168 A15 1.91147 -0.00214 -0.00103 -0.00218 -0.00321 1.90826 A16 1.91194 -0.00241 -0.00030 0.00166 0.00136 1.91330 A17 1.91426 0.00021 0.00082 0.00155 0.00236 1.91662 A18 1.89415 0.00026 0.00008 -0.00115 -0.00107 1.89308 A19 1.81614 -0.00214 -0.00333 0.00617 0.00285 1.81898 A20 2.05981 0.00002 0.00069 -0.00052 0.00016 2.05997 A21 2.15123 -0.00005 -0.00073 0.00005 -0.00069 2.15054 A22 2.07160 0.00003 -0.00001 0.00079 0.00077 2.07237 A23 1.87451 0.00445 0.00172 0.00490 0.00658 1.88109 A24 1.94013 0.00111 -0.00022 -0.00178 -0.00202 1.93811 A25 1.84418 -0.00161 -0.00058 0.00481 0.00422 1.84840 A26 2.05032 -0.00855 -0.00301 -0.01206 -0.01506 2.03526 A27 1.85015 0.00147 -0.00047 -0.00472 -0.00516 1.84499 A28 1.89201 0.00366 0.00272 0.01037 0.01306 1.90507 A29 2.08935 0.00520 0.00164 0.00756 0.00914 2.09849 A30 2.04790 -0.00691 -0.00244 -0.00631 -0.00882 2.03907 A31 2.14246 0.00172 -0.00005 0.00164 0.00151 2.14397 A32 1.93322 0.00222 0.00221 -0.00002 0.00214 1.93536 A33 1.86879 0.00245 0.00189 0.00357 0.00541 1.87420 A34 1.94652 -0.00318 -0.00347 0.00090 -0.00262 1.94390 A35 1.90337 0.00012 0.00294 0.01215 0.01507 1.91845 A36 1.92952 -0.00156 -0.00073 -0.01662 -0.01737 1.91214 A37 1.88017 0.00007 -0.00282 0.00115 -0.00162 1.87855 A38 1.79992 -0.01148 -0.00299 -0.00469 -0.00768 1.79224 A39 2.07177 0.00001 -0.00012 -0.00050 -0.00062 2.07115 A40 2.10719 -0.00045 -0.00008 -0.00182 -0.00190 2.10529 A41 2.07753 0.00046 0.00064 0.00101 0.00165 2.07919 A42 1.97167 -0.00040 0.00071 -0.00202 -0.00131 1.97036 A43 1.89840 -0.00079 -0.00144 0.00062 -0.00082 1.89758 A44 1.90585 0.00010 -0.00081 -0.00179 -0.00261 1.90324 A45 1.93831 0.00158 -0.00049 0.00590 0.00541 1.94372 A46 1.83583 -0.00045 0.00134 -0.00344 -0.00211 1.83372 A47 1.91245 -0.00002 0.00079 0.00056 0.00135 1.91380 A48 2.10099 -0.00059 -0.00001 -0.00084 -0.00093 2.10006 A49 2.02857 0.00005 -0.00009 -0.00073 -0.00090 2.02767 A50 2.15122 0.00059 0.00008 0.00313 0.00312 2.15435 A51 1.99575 0.00182 0.00262 0.00124 0.00385 1.99960 A52 1.87569 -0.00098 -0.00077 -0.00127 -0.00203 1.87366 A53 1.90222 0.00009 -0.00098 0.00296 0.00199 1.90421 A54 1.92840 -0.00041 -0.00046 -0.00193 -0.00239 1.92600 A55 1.88820 -0.00080 0.00013 -0.00210 -0.00198 1.88621 A56 1.86960 0.00021 -0.00076 0.00123 0.00046 1.87007 A57 2.16822 -0.00072 -0.00010 -0.00133 -0.00143 2.16679 A58 2.28499 0.00059 -0.00002 0.00091 0.00088 2.28587 A59 1.82942 0.00013 0.00015 0.00022 0.00037 1.82980 A60 1.89492 0.00004 -0.00005 0.00049 0.00046 1.89538 A61 2.20387 0.00012 -0.00022 0.00093 0.00072 2.20459 A62 2.18431 -0.00016 0.00017 -0.00133 -0.00115 2.18316 A63 1.91936 -0.00035 -0.00018 -0.00091 -0.00108 1.91828 A64 2.25135 0.00012 0.00020 -0.00025 -0.00005 2.25130 A65 2.11235 0.00023 0.00002 0.00104 0.00106 2.11340 A66 1.92506 0.00018 -0.00012 -0.00048 -0.00060 1.92446 A67 2.15924 -0.00009 0.00023 -0.00005 0.00018 2.15942 A68 2.19882 -0.00009 -0.00010 0.00056 0.00046 2.19928 A69 1.85589 -0.00000 0.00023 0.00064 0.00088 1.85677 A70 2.17536 0.00024 0.00210 -0.00463 -0.00255 2.17281 A71 2.22674 -0.00023 -0.00239 0.00572 0.00332 2.23006 A72 2.08616 -0.00029 -0.00146 0.00289 0.00141 2.08757 A73 2.11688 -0.00044 -0.00269 -0.00063 -0.00335 2.11353 A74 2.07701 0.00069 0.00415 -0.00317 0.00096 2.07796 A75 2.00553 0.00020 -0.00278 0.00006 -0.00272 2.00281 A76 1.94830 -0.00189 0.00062 -0.00342 -0.00277 1.94553 A77 1.87791 0.00064 0.00498 -0.00610 -0.00111 1.87679 A78 1.88937 0.00121 -0.00218 0.00652 0.00435 1.89372 A79 1.82724 -0.00037 -0.00064 0.00284 0.00218 1.82942 A80 1.91025 0.00032 0.00005 0.00034 0.00041 1.91066 A81 2.08983 0.00061 0.00067 0.00113 0.00175 2.09158 A82 2.03266 -0.00134 -0.00035 -0.00607 -0.00647 2.02620 A83 2.15985 0.00074 -0.00043 0.00578 0.00530 2.16515 A84 1.98688 -0.00023 -0.00045 0.00035 -0.00009 1.98679 A85 1.90896 -0.00021 0.00196 -0.00450 -0.00255 1.90641 A86 1.87556 -0.00009 -0.00420 0.00402 -0.00017 1.87539 A87 1.88977 -0.00025 0.00216 -0.00580 -0.00364 1.88613 A88 1.92964 0.00073 -0.00176 0.00980 0.00807 1.93771 A89 1.86961 0.00006 0.00244 -0.00423 -0.00180 1.86781 A90 2.15719 0.00227 -0.00196 0.00616 0.00416 2.16136 A91 2.29896 -0.00273 0.00157 -0.00705 -0.00551 2.29345 A92 1.82702 0.00045 0.00037 0.00080 0.00115 1.82817 A93 1.89599 -0.00025 -0.00016 0.00047 0.00032 1.89631 A94 2.20459 0.00034 0.00047 0.00042 0.00089 2.20549 A95 2.18251 -0.00008 -0.00039 -0.00078 -0.00117 2.18135 A96 1.92150 -0.00016 -0.00043 -0.00145 -0.00188 1.91962 A97 2.23744 -0.00007 -0.00039 0.00089 0.00048 2.23792 A98 2.12388 0.00021 0.00075 0.00035 0.00108 2.12497 A99 1.92735 -0.00067 -0.00004 -0.00199 -0.00202 1.92533 A100 2.15690 0.00023 -0.00013 0.00077 0.00063 2.15753 A101 2.19887 0.00045 0.00019 0.00127 0.00145 2.20032 A102 1.85273 0.00064 0.00031 0.00229 0.00257 1.85530 A103 2.15432 -0.00107 -0.00209 0.00692 0.00478 2.15911 A104 2.26650 0.00047 0.00181 -0.00682 -0.00508 2.26142 A105 2.16297 -0.00521 -0.00355 0.00795 0.00434 2.16732 A106 1.90361 0.00240 -0.00122 0.01000 0.00877 1.91238 A107 1.80899 0.00172 -0.00156 0.00110 -0.00051 1.80848 A108 1.84643 0.00225 0.00233 -0.00568 -0.00334 1.84309 A109 2.01279 0.00146 0.00654 -0.02158 -0.01504 1.99774 A110 1.66349 -0.00165 -0.00263 0.01049 0.00788 1.67137 A111 2.13656 0.00123 0.00066 0.00470 0.00536 2.14192 A112 2.01229 -0.00044 -0.00010 -0.00223 -0.00233 2.00996 A113 2.13430 -0.00079 -0.00055 -0.00247 -0.00302 2.13129 A114 1.90348 0.00004 0.00017 -0.00028 -0.00010 1.90338 A115 1.97413 -0.00030 -0.00018 -0.00217 -0.00235 1.97178 A116 1.90091 0.00017 0.00033 0.00056 0.00089 1.90180 A117 1.88964 0.00014 -0.00024 0.00171 0.00147 1.89111 A118 1.88282 -0.00007 -0.00002 -0.00021 -0.00023 1.88259 A119 1.91075 0.00002 -0.00006 0.00046 0.00040 1.91115 A120 2.12870 0.00055 -0.00003 0.00460 0.00446 2.13316 A121 2.08729 -0.00034 -0.00023 -0.00162 -0.00196 2.08534 A122 2.06246 -0.00014 -0.00036 0.00026 -0.00020 2.06226 A123 2.14216 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0.00177 0.00177 2.99801 D164 -0.15100 -0.00023 0.00598 -0.02404 -0.01805 -0.16906 D165 0.95309 -0.00023 -0.00321 0.00478 0.00157 0.95466 D166 -2.19415 -0.00057 0.00275 -0.02102 -0.01826 -2.21241 D167 3.12944 -0.00019 0.00665 -0.02299 -0.01639 3.11305 D168 -0.02589 -0.00026 0.00253 -0.01479 -0.01228 -0.03818 D169 -0.00779 0.00008 0.00207 -0.00305 -0.00099 -0.00878 D170 3.12006 0.00001 -0.00205 0.00515 0.00312 3.12318 D171 -3.14013 0.00075 -0.00318 0.02923 0.02602 -3.11410 D172 -0.02732 0.00015 -0.00562 0.02099 0.01536 -0.01196 D173 -0.00340 0.00046 0.00197 0.00704 0.00901 0.00561 D174 3.10941 -0.00013 -0.00047 -0.00121 -0.00166 3.10775 D175 0.01684 -0.00063 -0.00559 -0.00219 -0.00778 0.00907 D176 -3.13599 0.00002 -0.00174 0.00216 0.00045 -3.13555 D177 -3.11123 -0.00056 -0.00155 -0.01027 -0.01183 -3.12306 D178 0.01912 0.00009 0.00230 -0.00592 -0.00361 0.01552 D179 0.01341 -0.00083 -0.00531 -0.00844 -0.01376 -0.00035 D180 3.01936 -0.00042 -0.00487 0.00758 0.00278 3.02214 D181 -3.10159 -0.00028 -0.00303 -0.00084 -0.00390 -3.10550 D182 -0.09564 0.00013 -0.00259 0.01518 0.01264 -0.08300 D183 -0.01841 0.00088 0.00663 0.00641 0.01305 -0.00536 D184 -3.01245 0.00060 0.00658 -0.01256 -0.00592 -3.01837 D185 3.13476 0.00021 0.00266 0.00194 0.00458 3.13935 D186 0.14072 -0.00007 0.00261 -0.01704 -0.01439 0.12633 D187 1.06670 0.00216 -0.01017 0.07517 0.06498 1.13168 D188 -2.79710 -0.00226 -0.01087 0.06811 0.05727 -2.73983 D189 -0.87259 -0.00019 -0.00785 0.06138 0.05353 -0.81906 D190 -2.24492 0.00264 -0.00987 0.09642 0.08652 -2.15840 D191 0.17446 -0.00178 -0.01057 0.08935 0.07882 0.25328 D192 2.09897 0.00029 -0.00754 0.08263 0.07508 2.17405 D193 -1.70228 -0.00010 0.00297 -0.01889 -0.01592 -1.71819 D194 0.40143 -0.00009 0.00267 -0.01833 -0.01566 0.38577 D195 2.53017 -0.00013 0.00271 -0.01880 -0.01609 2.51408 D196 1.42988 -0.00001 0.00403 -0.01766 -0.01363 1.41625 D197 -2.74960 0.00001 0.00373 -0.01710 -0.01337 -2.76298 D198 -0.62086 -0.00004 0.00377 -0.01757 -0.01380 -0.63466 D199 -1.68908 -0.00005 0.00363 -0.01850 -0.01487 -1.70395 D200 0.41546 -0.00008 0.00331 -0.01824 -0.01493 0.40053 D201 2.54277 -0.00009 0.00329 -0.01823 -0.01494 2.52783 D202 1.43350 -0.00005 0.00383 -0.02028 -0.01645 1.41705 D203 -2.74514 -0.00008 0.00352 -0.02003 -0.01651 -2.76165 D204 -0.61783 -0.00009 0.00350 -0.02002 -0.01652 -0.63435 D205 -1.66075 0.00002 0.00389 -0.01394 -0.01006 -1.67081 D206 0.44136 0.00005 0.00366 -0.01342 -0.00976 0.43161 D207 2.57048 -0.00002 0.00349 -0.01361 -0.01013 2.56035 D208 1.44443 -0.00014 0.00241 -0.01989 -0.01747 1.42696 D209 -2.73663 -0.00012 0.00218 -0.01936 -0.01717 -2.75381 D210 -0.60752 -0.00018 0.00201 -0.01956 -0.01754 -0.62506 D211 -1.74067 -0.00028 0.00218 -0.02149 -0.01930 -1.75997 D212 0.35791 -0.00020 0.00194 -0.01897 -0.01702 0.34089 D213 2.49347 -0.00033 0.00180 -0.02089 -0.01909 2.47438 D214 1.36723 0.00023 0.00435 -0.00856 -0.00422 1.36301 D215 -2.81737 0.00031 0.00411 -0.00604 -0.00194 -2.81931 D216 -0.68182 0.00018 0.00396 -0.00797 -0.00401 -0.68582 Item Value Threshold Converged? Maximum Force 0.011482 0.000450 NO RMS Force 0.001316 0.000300 NO Maximum Displacement 0.631089 0.001800 NO RMS Displacement 0.120221 0.001200 NO Predicted change in Energy=-1.609506D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:42:24 2025, MaxMem= 4026531840 cpu: 2.7 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.811126 4.244044 -0.652076 2 6 0 2.485317 4.170984 -1.263691 3 6 0 1.997250 5.610017 -1.504141 4 8 0 1.681793 6.339278 -0.557864 5 6 0 1.510865 3.390163 -0.379701 6 16 0 -0.096332 3.098378 -1.252093 7 1 0 3.878003 4.682903 0.258043 8 1 0 2.623012 3.652683 -2.214209 9 1 0 1.969711 2.430663 -0.124342 10 1 0 1.335078 3.946741 0.544509 11 7 0 -1.672123 9.356869 0.377012 12 6 0 -1.558393 8.234009 1.308758 13 6 0 -0.348949 8.505408 2.228439 14 8 0 -0.509082 9.060702 3.315649 15 6 0 -1.566086 6.893424 0.560220 16 16 0 -1.608386 5.471319 1.750791 17 1 0 -0.886336 9.552856 -0.229515 18 1 0 -2.437168 8.289511 1.952401 19 1 0 -2.458474 6.877086 -0.071489 20 1 0 -0.694660 6.797191 -0.094551 21 7 0 -3.348998 -3.840330 1.842471 22 6 0 -3.524543 -2.400082 1.742604 23 6 0 -3.890545 -1.938204 0.319153 24 8 0 -4.581226 -0.928210 0.149434 25 6 0 -2.230129 -1.703207 2.249026 26 6 0 -2.261193 -0.211412 2.182319 27 7 0 -2.999280 0.589930 3.037689 28 6 0 -1.666611 0.662082 1.308346 29 6 0 -2.846999 1.878365 2.659888 30 7 0 -2.041391 1.956827 1.609478 31 1 0 -2.457725 -4.199998 2.159707 32 1 0 -4.372012 -2.099662 2.365718 33 1 0 -2.061866 -2.035568 3.280912 34 1 0 -1.379027 -2.052260 1.654496 35 1 0 -3.555401 0.275638 3.823169 36 1 0 -1.012063 0.450271 0.475713 37 1 0 -3.319082 2.709884 3.161291 38 7 0 -7.134528 0.564986 -0.230241 39 6 0 -7.490822 1.166646 -1.500185 40 6 0 -8.488775 0.347481 -2.346057 41 8 0 -9.023721 0.860177 -3.329155 42 6 0 -6.235925 1.455679 -2.363006 43 6 0 -5.280849 2.420306 -1.736243 44 7 0 -5.568020 3.759343 -1.517282 45 6 0 -4.015228 2.249149 -1.239188 46 6 0 -4.509023 4.333990 -0.905659 47 7 0 -3.543542 3.444056 -0.724642 48 1 0 -6.267186 0.036371 -0.149307 49 1 0 -8.010226 2.105393 -1.285940 50 1 0 -5.700291 0.517852 -2.546300 51 1 0 -6.582912 1.821867 -3.335061 52 1 0 -6.420417 4.240399 -1.775488 53 1 0 -3.434062 1.341044 -1.190546 54 1 0 -4.476984 5.373887 -0.617837 55 30 0 -1.717617 3.628367 0.340631 56 6 0 4.959276 3.972616 -1.341235 57 8 0 4.957455 3.557865 -2.501705 58 6 0 6.245855 4.227906 -0.577695 59 1 0 6.647099 5.205737 -0.869208 60 1 0 6.106785 4.222248 0.507023 61 1 0 6.980155 3.468071 -0.855206 62 7 0 2.025738 6.033405 -2.784913 63 1 0 2.254237 5.416375 -3.551064 64 1 0 1.748092 6.982114 -3.002187 65 6 0 -2.769252 10.164248 0.310402 66 8 0 -3.766701 9.996240 1.014514 67 6 0 -2.666562 11.312069 -0.679674 68 1 0 -2.373201 12.223183 -0.145021 69 1 0 -1.935902 11.129604 -1.473064 70 1 0 -3.649416 11.486069 -1.123854 71 7 0 0.874157 8.170770 1.746324 72 1 0 1.026715 7.554908 0.952699 73 1 0 1.663961 8.318478 2.362322 74 6 0 -4.430205 -4.678949 1.803464 75 8 0 -5.559079 -4.253807 1.560016 76 6 0 -4.133537 -6.150012 2.019163 77 1 0 -4.032404 -6.642323 1.044836 78 1 0 -3.214575 -6.322295 2.586594 79 1 0 -4.976254 -6.608534 2.541371 80 7 0 -3.368454 -2.658751 -0.691970 81 1 0 -2.891785 -3.533132 -0.520098 82 1 0 -3.581768 -2.403395 -1.646944 83 6 0 -7.882293 0.788021 0.890296 84 8 0 -8.915175 1.460795 0.867190 85 6 0 -7.367568 0.130406 2.157386 86 1 0 -7.949848 -0.778400 2.351502 87 1 0 -6.312309 -0.143048 2.085878 88 1 0 -7.520727 0.809555 3.000007 89 7 0 -8.693662 -0.928320 -1.952812 90 1 0 -8.283151 -1.291184 -1.104442 91 1 0 -9.362638 -1.498701 -2.451982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0602578 0.0281303 0.0227704 Leave Link 202 at Sat Jan 4 23:42:24 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7490.3626116545 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6920 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.47D-11 GePol: Maximum weight of points = 0.21385 GePol: Number of points with low weight = 486 GePol: Fraction of low-weight points (<1% of avg) = 7.02% GePol: Cavity surface area = 877.262 Ang**2 GePol: Cavity volume = 982.260 Ang**3 Leave Link 301 at Sat Jan 4 23:42:24 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26481 LenP2D= 81049. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.10D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 793 793 793 793 793 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:42:25 2025, MaxMem= 4026531840 cpu: 23.6 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:42:25 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.017136 0.004417 0.000447 Rot= 1.000000 -0.000294 0.000240 -0.000681 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39178154669 Leave Link 401 at Sat Jan 4 23:42:28 2025, MaxMem= 4026531840 cpu: 66.0 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 143659200. Iteration 1 A*A^-1 deviation from unit magnitude is 1.38D-14 for 863. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 5189 2816. Iteration 1 A^-1*A deviation from unit magnitude is 1.31D-14 for 863. Iteration 1 A^-1*A deviation from orthogonality is 1.04D-13 for 5814 5774. E= -3298.62554974513 DIIS: error= 4.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.62554974513 IErMin= 1 ErrMin= 4.24D-03 ErrMax= 4.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-02 BMatP= 3.19D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.759 Goal= None Shift= 0.000 GapD= 0.759 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.50D-04 MaxDP=1.73D-02 OVMax= 2.44D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.50D-04 CP: 9.99D-01 E= -3298.67925509085 Delta-E= -0.053705345719 Rises=F Damp=F DIIS: error= 4.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.67925509085 IErMin= 2 ErrMin= 4.15D-04 ErrMax= 4.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-04 BMatP= 3.19D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.15D-03 Coeff-Com: -0.647D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.644D-01 0.106D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.27D-05 MaxDP=3.28D-03 DE=-5.37D-02 OVMax= 5.85D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.37D-05 CP: 9.99D-01 1.08D+00 E= -3298.67965851290 Delta-E= -0.000403422046 Rises=F Damp=F DIIS: error= 5.28D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.67965851290 IErMin= 2 ErrMin= 4.15D-04 ErrMax= 5.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-04 BMatP= 3.97D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03 Coeff-Com: -0.401D-01 0.571D+00 0.469D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.399D-01 0.568D+00 0.472D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.74D-05 MaxDP=2.72D-03 DE=-4.03D-04 OVMax= 3.61D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.97D-05 CP: 9.99D-01 1.09D+00 5.71D-01 E= -3298.67989277561 Delta-E= -0.000234262710 Rises=F Damp=F DIIS: error= 2.32D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.67989277561 IErMin= 4 ErrMin= 2.32D-04 ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-05 BMatP= 3.48D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: -0.110D-01 0.141D+00 0.302D+00 0.568D+00 Coeff-En: 0.000D+00 0.000D+00 0.168D+00 0.832D+00 Coeff: -0.109D-01 0.141D+00 0.302D+00 0.569D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.41D-06 MaxDP=9.76D-04 DE=-2.34D-04 OVMax= 1.38D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.13D-06 CP: 9.99D-01 1.10D+00 6.87D-01 7.00D-01 E= -3298.67994089436 Delta-E= -0.000048118753 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.67994089436 IErMin= 5 ErrMin= 4.12D-05 ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-06 BMatP= 6.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-02 0.259D-01 0.113D+00 0.279D+00 0.584D+00 Coeff: -0.246D-02 0.259D-01 0.113D+00 0.279D+00 0.584D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=2.35D-04 DE=-4.81D-05 OVMax= 3.09D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 9.99D-01 1.10D+00 6.97D-01 7.47D-01 7.35D-01 E= -3298.67994346373 Delta-E= -0.000002569373 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.67994346373 IErMin= 6 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-07 BMatP= 3.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D-03-0.120D-01 0.523D-02 0.444D-01 0.303D+00 0.659D+00 Coeff: 0.590D-03-0.120D-01 0.523D-02 0.444D-01 0.303D+00 0.659D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=8.90D-07 MaxDP=9.93D-05 DE=-2.57D-06 OVMax= 1.42D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.41D-07 CP: 9.99D-01 1.10D+00 7.03D-01 7.58D-01 8.13D-01 CP: 7.45D-01 E= -3298.67994386744 Delta-E= -0.000000403710 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.67994386744 IErMin= 7 ErrMin= 4.28D-06 ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 4.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.417D-03-0.736D-02-0.302D-02 0.876D-02 0.126D+00 0.336D+00 Coeff-Com: 0.539D+00 Coeff: 0.417D-03-0.736D-02-0.302D-02 0.876D-02 0.126D+00 0.336D+00 Coeff: 0.539D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=2.33D-05 DE=-4.04D-07 OVMax= 4.66D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.15D-07 CP: 9.99D-01 1.10D+00 7.04D-01 7.61D-01 8.23D-01 CP: 7.82D-01 7.66D-01 E= -3298.67994389498 Delta-E= -0.000000027536 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.67994389498 IErMin= 8 ErrMin= 2.17D-06 ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-09 BMatP= 3.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03-0.209D-02-0.248D-02-0.224D-02 0.210D-01 0.805D-01 Coeff-Com: 0.293D+00 0.612D+00 Coeff: 0.135D-03-0.209D-02-0.248D-02-0.224D-02 0.210D-01 0.805D-01 Coeff: 0.293D+00 0.612D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.41D-05 DE=-2.75D-08 OVMax= 1.84D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.45D-08 CP: 9.99D-01 1.10D+00 7.04D-01 7.62D-01 8.28D-01 CP: 7.92D-01 8.51D-01 7.91D-01 E= -3298.67994389820 Delta-E= -0.000000003223 Rises=F Damp=F DIIS: error= 8.85D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.67994389820 IErMin= 9 ErrMin= 8.85D-07 ErrMax= 8.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 4.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.972D-05 0.340D-04-0.106D-02-0.313D-02-0.101D-01-0.110D-01 Coeff-Com: 0.894D-01 0.394D+00 0.542D+00 Coeff: 0.972D-05 0.340D-04-0.106D-02-0.313D-02-0.101D-01-0.110D-01 Coeff: 0.894D-01 0.394D+00 0.542D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=4.49D-06 DE=-3.22D-09 OVMax= 5.71D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 9.99D-01 1.10D+00 7.04D-01 7.62D-01 8.29D-01 CP: 7.98D-01 8.75D-01 8.74D-01 6.50D-01 E= -3298.67994389948 Delta-E= -0.000000001273 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.67994389948 IErMin=10 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-05 0.196D-03-0.236D-03-0.114D-02-0.603D-02-0.114D-01 Coeff-Com: 0.119D-01 0.112D+00 0.226D+00 0.669D+00 Coeff: -0.717D-05 0.196D-03-0.236D-03-0.114D-02-0.603D-02-0.114D-01 Coeff: 0.119D-01 0.112D+00 0.226D+00 0.669D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=6.70D-07 DE=-1.27D-09 OVMax= 1.44D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.70D-09 CP: 9.99D-01 1.10D+00 7.04D-01 7.62D-01 8.29D-01 CP: 7.98D-01 8.82D-01 8.90D-01 6.80D-01 7.60D-01 E= -3298.67994389912 Delta-E= 0.000000000353 Rises=F Damp=F DIIS: error= 4.81D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3298.67994389948 IErMin=11 ErrMin= 4.81D-08 ErrMax= 4.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-12 BMatP= 3.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-05 0.949D-04-0.462D-04-0.354D-03-0.231D-02-0.490D-02 Coeff-Com: -0.182D-03 0.291D-01 0.754D-01 0.342D+00 0.562D+00 Coeff: -0.420D-05 0.949D-04-0.462D-04-0.354D-03-0.231D-02-0.490D-02 Coeff: -0.182D-03 0.291D-01 0.754D-01 0.342D+00 0.562D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.47D-09 MaxDP=3.31D-07 DE= 3.53D-10 OVMax= 4.92D-07 Error on total polarization charges = 0.01298 SCF Done: E(RB3LYP) = -3298.67994390 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0283 KE= 3.207788289292D+03 PE=-2.275022246745D+04 EE= 8.753391622606D+03 Leave Link 502 at Sat Jan 4 23:43:48 2025, MaxMem= 4026531840 cpu: 1795.2 elap: 79.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:43:48 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= 42778 NPrTT= 267116 LenC2= 26481 LenP2D= 81049. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 327 Leave Link 701 at Sat Jan 4 23:43:51 2025, MaxMem= 4026531840 cpu: 71.1 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:43:51 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:44:03 2025, MaxMem= 4026531840 cpu: 289.7 elap: 12.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.06302666D+00-8.60344479D+00-4.34188171D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000199280 0.000390365 -0.000313045 2 6 0.001053668 0.000139031 -0.000464292 3 6 0.001329255 0.000636095 -0.000436222 4 8 -0.000508943 0.000804504 0.000290021 5 6 -0.001054172 -0.000497543 0.000176712 6 16 -0.000390489 -0.000341966 0.000244178 7 1 -0.000202477 -0.000439777 -0.000305092 8 1 0.000327533 -0.000205094 0.000101481 9 1 0.000032354 0.000005247 0.000141671 10 1 0.000184029 0.000115216 0.000197653 11 7 0.000340667 -0.000382351 -0.000575176 12 6 0.000661102 0.001765146 -0.001105713 13 6 -0.000755792 -0.004923436 0.001182226 14 8 0.000806949 0.001314709 -0.000149192 15 6 0.001023239 -0.000895806 0.001103314 16 16 -0.000977428 -0.000234684 0.000105374 17 1 -0.000100902 -0.000236515 0.000084206 18 1 0.000125362 0.000555498 -0.000325042 19 1 -0.000171832 0.000114846 -0.000156234 20 1 -0.000363746 0.000592414 -0.000175982 21 7 0.000486808 0.000067260 0.000803910 22 6 0.000336200 0.000756743 0.000087645 23 6 -0.000840009 -0.001753228 -0.000887440 24 8 0.000031952 0.000919524 0.000154423 25 6 -0.000309417 -0.000136820 0.000419533 26 6 0.000082435 0.000054566 -0.000067410 27 7 -0.000399087 -0.000245175 -0.000018455 28 6 -0.000565670 0.000005964 -0.000404001 29 6 0.000539526 -0.000195695 0.000143201 30 7 0.000001441 0.000307215 -0.000195942 31 1 -0.000222105 0.000040189 -0.000270433 32 1 -0.000158779 0.000063370 0.000058885 33 1 0.000177251 -0.000105416 -0.000076590 34 1 -0.000066561 0.000001851 -0.000075676 35 1 0.000053772 -0.000001002 -0.000152061 36 1 0.000073589 0.000005041 0.000067778 37 1 0.000046690 0.000025133 -0.000031850 38 7 0.000753016 -0.001371361 0.000424999 39 6 0.000756373 0.000232289 -0.001443921 40 6 -0.000393720 0.000067977 0.001434549 41 8 0.000309889 -0.000695282 -0.000571543 42 6 0.000446283 -0.000143629 0.000717011 43 6 -0.000774950 0.001010280 -0.000897926 44 7 -0.000362192 -0.000435230 0.000097416 45 6 -0.000230014 0.000044785 0.000870410 46 6 0.000802743 0.000226843 -0.000738008 47 7 0.000124528 -0.000897995 0.001034842 48 1 0.000705847 0.000501423 -0.000549733 49 1 -0.000310138 -0.000198512 0.000158632 50 1 0.000112483 -0.000075496 0.000042768 51 1 -0.000283610 0.000242090 0.000223008 52 1 0.000106976 -0.000082823 -0.000004978 53 1 -0.000123804 -0.000058949 -0.000069629 54 1 -0.000032672 -0.000057094 -0.000048731 55 30 0.000563430 0.000422762 -0.000373457 56 6 -0.000182712 -0.000363916 -0.000216941 57 8 -0.000199433 0.000137212 0.000347924 58 6 0.000209900 0.000219451 0.000278720 59 1 0.000099633 -0.000074562 -0.000013837 60 1 0.000166123 0.000054700 0.000033580 61 1 0.000035741 -0.000028077 0.000088839 62 7 -0.001187619 0.000459675 0.001220666 63 1 0.000209622 0.000088463 0.000300469 64 1 -0.000188636 0.000117992 -0.000186079 65 6 -0.000789053 0.000168476 0.000202185 66 8 0.000063971 0.000118553 0.000004143 67 6 0.000161240 0.000064191 -0.000182836 68 1 -0.000097480 -0.000044800 0.000040017 69 1 -0.000060637 0.000166593 0.000031557 70 1 0.000041907 -0.000007542 -0.000129385 71 7 0.001115154 0.000299908 -0.000313022 72 1 -0.000849889 0.000097769 -0.000797342 73 1 -0.000131551 0.000239103 -0.000057640 74 6 -0.000478739 -0.000322696 -0.000581517 75 8 0.000241149 0.000097130 0.000068538 76 6 0.000174114 -0.000167659 0.000141844 77 1 -0.000104958 0.000016413 0.000032698 78 1 -0.000024739 -0.000060616 -0.000049581 79 1 0.000011844 -0.000033135 0.000067983 80 7 -0.000018827 0.000902725 0.000536597 81 1 0.000303218 0.000179300 0.000107499 82 1 -0.000307988 -0.000078479 -0.000100089 83 6 -0.000369383 0.001384928 0.000658077 84 8 -0.000214915 -0.000106048 0.000232178 85 6 0.000060864 -0.000506229 -0.000137871 86 1 0.000064945 0.000129434 0.000145727 87 1 0.000266552 -0.000262506 0.000056762 88 1 0.000014566 0.000093511 -0.000130602 89 7 -0.000805606 -0.000167185 -0.000792133 90 1 0.000150905 0.000473462 -0.000239679 91 1 0.000023116 -0.000103035 -0.000149522 ------------------------------------------------------------------- Cartesian Forces: Max 0.004923436 RMS 0.000567188 Leave Link 716 at Sat Jan 4 23:44:03 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 0.007122346 RMS 0.001077329 Search for a local minimum. Step number 22 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10773D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -1.69D-03 DEPred=-1.61D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 1.0564D+00 1.2866D+00 Trust test= 1.05D+00 RLast= 4.29D-01 DXMaxT set to 1.06D+00 ITU= 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00257 0.00315 0.00344 0.00367 Eigenvalues --- 0.00390 0.00426 0.00441 0.00453 0.00485 Eigenvalues --- 0.00488 0.00500 0.00599 0.00618 0.00646 Eigenvalues --- 0.00660 0.00660 0.00664 0.00809 0.01106 Eigenvalues --- 0.01203 0.01230 0.01289 0.01319 0.01351 Eigenvalues --- 0.01366 0.01376 0.01407 0.01422 0.01427 Eigenvalues --- 0.01445 0.01457 0.01531 0.01592 0.01761 Eigenvalues --- 0.01784 0.01960 0.02034 0.02094 0.02131 Eigenvalues --- 0.02137 0.02178 0.02253 0.02271 0.02326 Eigenvalues --- 0.02348 0.02354 0.02407 0.02430 0.02458 Eigenvalues --- 0.02471 0.02482 0.02501 0.02518 0.02551 Eigenvalues --- 0.02553 0.02560 0.02798 0.02874 0.03042 Eigenvalues --- 0.03225 0.03973 0.04122 0.04215 0.04343 Eigenvalues --- 0.04536 0.04682 0.04853 0.04927 0.05127 Eigenvalues --- 0.05279 0.05367 0.05433 0.05601 0.05873 Eigenvalues --- 0.05905 0.06029 0.06354 0.06455 0.06656 Eigenvalues --- 0.06678 0.06833 0.07003 0.07016 0.07021 Eigenvalues --- 0.07027 0.07082 0.07545 0.07555 0.07560 Eigenvalues --- 0.07571 0.09518 0.09639 0.10330 0.10519 Eigenvalues --- 0.11065 0.11102 0.11781 0.12214 0.12540 Eigenvalues --- 0.13025 0.13114 0.13473 0.13801 0.14543 Eigenvalues --- 0.15034 0.15331 0.15525 0.15728 0.15868 Eigenvalues --- 0.15929 0.15960 0.15982 0.15991 0.15995 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16010 0.16024 0.16065 0.16162 0.16483 Eigenvalues --- 0.16943 0.17297 0.17466 0.17760 0.18359 Eigenvalues --- 0.18714 0.19090 0.19305 0.20670 0.20917 Eigenvalues --- 0.21707 0.21957 0.21981 0.22043 0.22084 Eigenvalues --- 0.22153 0.22519 0.22656 0.22756 0.22863 Eigenvalues --- 0.23427 0.23576 0.23765 0.24200 0.24568 Eigenvalues --- 0.24879 0.24947 0.24958 0.24975 0.24983 Eigenvalues --- 0.24992 0.24998 0.25005 0.25036 0.25045 Eigenvalues --- 0.25079 0.25182 0.25266 0.25373 0.25596 Eigenvalues --- 0.25836 0.28499 0.28866 0.29197 0.29319 Eigenvalues --- 0.29335 0.29497 0.29716 0.29807 0.30857 Eigenvalues --- 0.31537 0.31550 0.31555 0.31633 0.31969 Eigenvalues --- 0.32089 0.33003 0.33354 0.33391 0.33440 Eigenvalues --- 0.34685 0.34755 0.34778 0.34808 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34828 0.35238 0.35799 0.35930 Eigenvalues --- 0.35963 0.35968 0.36005 0.36014 0.36030 Eigenvalues --- 0.36045 0.36054 0.36095 0.36110 0.36113 Eigenvalues --- 0.36138 0.36212 0.36448 0.36561 0.38946 Eigenvalues --- 0.41606 0.43013 0.44892 0.45554 0.45767 Eigenvalues --- 0.45963 0.45967 0.45972 0.45973 0.45974 Eigenvalues --- 0.45981 0.46005 0.47910 0.48231 0.50831 Eigenvalues --- 0.51245 0.51327 0.51370 0.51470 0.51536 Eigenvalues --- 0.53263 0.54075 0.54144 0.54645 0.55068 Eigenvalues --- 0.55329 0.56045 0.56300 0.56640 0.58310 Eigenvalues --- 0.58368 0.58538 0.91493 0.91501 0.91511 Eigenvalues --- 0.93005 0.96430 0.97087 0.97452 0.97812 Eigenvalues --- 2.21394 2.64664 RFO step: Lambda=-1.55751403D-03 EMin= 1.90177608D-03 Quartic linear search produced a step of 0.22696. Iteration 1 RMS(Cart)= 0.11743780 RMS(Int)= 0.00214806 Iteration 2 RMS(Cart)= 0.00703994 RMS(Int)= 0.00009284 Iteration 3 RMS(Cart)= 0.00001525 RMS(Int)= 0.00009276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009276 ITry= 1 IFail=0 DXMaxC= 7.58D-01 DCOld= 1.00D+10 DXMaxT= 1.06D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76261 -0.00032 -0.00016 -0.00054 -0.00070 2.76191 R2 1.91356 -0.00048 0.00018 -0.00091 -0.00072 1.91284 R3 2.58199 -0.00013 0.00047 0.00168 0.00215 2.58414 R4 2.90726 0.00191 -0.00087 -0.00000 -0.00087 2.90639 R5 2.89114 0.00109 -0.00166 0.00329 0.00163 2.89277 R6 2.06238 0.00005 -0.00007 -0.00021 -0.00028 2.06210 R7 2.33500 0.00083 0.00041 0.00045 0.00086 2.33586 R8 2.54969 -0.00107 0.00054 -0.00268 -0.00215 2.54755 R9 3.49946 0.00071 -0.00101 0.00055 -0.00047 3.49899 R10 2.06697 0.00004 0.00014 0.00005 0.00019 2.06716 R11 2.06564 0.00019 0.00028 0.00047 0.00074 2.06638 R12 4.41008 -0.00159 -0.00156 -0.00197 -0.00353 4.40655 R13 2.76566 0.00025 0.00054 0.00274 0.00328 2.76894 R14 1.91203 -0.00018 0.00027 -0.00040 -0.00013 1.91190 R15 2.57724 0.00084 0.00026 0.00207 0.00232 2.57956 R16 2.91669 -0.00046 -0.00192 -0.00342 -0.00534 2.91135 R17 2.90154 -0.00172 -0.00022 0.00035 0.00014 2.90167 R18 2.06110 -0.00026 -0.00052 -0.00167 -0.00219 2.05891 R19 2.32676 0.00036 -0.00012 0.00154 0.00143 2.32819 R20 2.56363 0.00038 -0.00136 -0.00602 -0.00738 2.55625 R21 3.50575 0.00012 -0.00026 0.00058 0.00032 3.50607 R22 2.06636 0.00023 -0.00021 0.00052 0.00031 2.06667 R23 2.06782 -0.00024 0.00030 -0.00107 -0.00078 2.06704 R24 4.39009 -0.00171 0.00048 -0.00042 0.00006 4.39015 R25 2.74830 0.00039 -0.00052 0.00104 0.00052 2.74882 R26 1.91261 -0.00029 0.00024 -0.00056 -0.00032 1.91229 R27 2.58679 0.00043 0.00019 0.00192 0.00211 2.58891 R28 2.91134 0.00042 0.00003 0.00082 0.00085 2.91219 R29 2.93827 0.00011 0.00054 -0.00105 -0.00051 2.93776 R30 2.06727 0.00017 0.00017 0.00060 0.00077 2.06804 R31 2.33435 0.00071 0.00012 0.00122 0.00134 2.33569 R32 2.54527 -0.00095 -0.00001 -0.00274 -0.00274 2.54253 R33 2.82251 -0.00037 0.00050 0.00025 0.00074 2.82326 R34 2.07316 -0.00001 0.00003 -0.00002 0.00001 2.07318 R35 2.06981 -0.00001 0.00014 -0.00005 0.00009 2.06990 R36 2.61751 -0.00050 0.00005 -0.00038 -0.00034 2.61717 R37 2.59130 0.00051 -0.00014 -0.00015 -0.00029 2.59101 R38 2.55357 -0.00032 -0.00024 -0.00002 -0.00026 2.55331 R39 1.91323 -0.00015 0.00011 -0.00030 -0.00019 1.91304 R40 2.60995 -0.00009 0.00018 -0.00008 0.00010 2.61005 R41 2.04106 -0.00001 0.00003 0.00001 0.00004 2.04110 R42 2.50595 -0.00004 -0.00008 -0.00016 -0.00024 2.50572 R43 2.04028 -0.00002 0.00003 0.00001 0.00004 2.04032 R44 4.01265 -0.00026 0.00099 -0.00039 0.00061 4.01326 R45 2.73958 0.00102 -0.00064 0.00247 0.00183 2.74141 R46 1.92554 0.00030 0.00033 0.00098 0.00131 1.92685 R47 2.58036 0.00090 0.00022 0.00318 0.00339 2.58375 R48 2.91682 0.00086 -0.00161 0.00083 -0.00079 2.91603 R49 2.92924 -0.00119 -0.00058 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-2.84951 D216 -0.68582 -0.00011 -0.00091 -0.03002 -0.03093 -0.71675 Item Value Threshold Converged? Maximum Force 0.007122 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.758160 0.001800 NO RMS Displacement 0.118015 0.001200 NO Predicted change in Energy=-9.796053D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:44:03 2025, MaxMem= 4026531840 cpu: 2.8 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.773410 4.358299 -0.655062 2 6 0 2.446941 4.263549 -1.261364 3 6 0 1.936868 5.694873 -1.499189 4 8 0 1.651562 6.424646 -0.543192 5 6 0 1.486700 3.478896 -0.363825 6 16 0 -0.113579 3.142229 -1.232235 7 1 0 3.838023 4.823723 0.241496 8 1 0 2.589133 3.739567 -2.207925 9 1 0 1.962498 2.532356 -0.091274 10 1 0 1.302935 4.048135 0.551544 11 7 0 -1.547344 9.335555 0.383440 12 6 0 -1.579729 8.215483 1.327567 13 6 0 -0.417154 8.385343 2.324099 14 8 0 -0.597350 8.938758 3.409983 15 6 0 -1.630952 6.873527 0.583062 16 16 0 -1.771326 5.451791 1.766792 17 1 0 -0.707860 9.469086 -0.165232 18 1 0 -2.488639 8.344725 1.914300 19 1 0 -2.498904 6.901829 -0.081693 20 1 0 -0.743269 6.735374 -0.040960 21 7 0 -3.324279 -3.867054 1.798744 22 6 0 -3.523042 -2.427122 1.744019 23 6 0 -3.945715 -1.933207 0.346780 24 8 0 -4.643128 -0.919204 0.232363 25 6 0 -2.220964 -1.727260 2.225220 26 6 0 -2.263247 -0.234909 2.169134 27 7 0 -3.002639 0.554655 3.033988 28 6 0 -1.687031 0.647853 1.292419 29 6 0 -2.861128 1.846599 2.664575 30 7 0 -2.068893 1.937813 1.605218 31 1 0 -2.419724 -4.220774 2.082803 32 1 0 -4.353306 -2.154295 2.402690 33 1 0 -2.022930 -2.068709 3.248829 34 1 0 -1.383182 -2.063287 1.604743 35 1 0 -3.551320 0.231068 3.820797 36 1 0 -1.039366 0.444719 0.452244 37 1 0 -3.334757 2.671695 3.175087 38 7 0 -7.152552 0.552958 -0.201473 39 6 0 -7.504609 1.100051 -1.498105 40 6 0 -8.493101 0.243597 -2.316959 41 8 0 -8.963782 0.684637 -3.365642 42 6 0 -6.243116 1.352525 -2.359743 43 6 0 -5.294269 2.340410 -1.761668 44 7 0 -5.566083 3.692293 -1.616412 45 6 0 -4.049577 2.173429 -1.213207 46 6 0 -4.512858 4.281149 -1.007649 47 7 0 -3.571098 3.384860 -0.747656 48 1 0 -6.288617 0.020549 -0.102291 49 1 0 -8.027442 2.045755 -1.325372 50 1 0 -5.705983 0.406947 -2.496829 51 1 0 -6.582651 1.676983 -3.348736 52 1 0 -6.402273 4.172777 -1.923751 53 1 0 -3.488436 1.258642 -1.100759 54 1 0 -4.468076 5.334687 -0.777112 55 30 0 -1.767730 3.617544 0.341092 56 6 0 4.923005 4.051553 -1.329083 57 8 0 4.922135 3.590097 -2.471441 58 6 0 6.208137 4.328282 -0.568626 59 1 0 6.629803 5.279789 -0.913197 60 1 0 6.060597 4.387445 0.513206 61 1 0 6.931489 3.541013 -0.794500 62 7 0 1.882673 6.106245 -2.781849 63 1 0 2.086237 5.488553 -3.554182 64 1 0 1.581787 7.049883 -2.990973 65 6 0 -2.583537 10.209951 0.225071 66 8 0 -3.641460 10.112462 0.849737 67 6 0 -2.328861 11.339238 -0.760031 68 1 0 -2.045608 12.241155 -0.205025 69 1 0 -1.534701 11.112916 -1.477059 70 1 0 -3.253818 11.555539 -1.300164 71 7 0 0.811829 8.049340 1.869648 72 1 0 0.979883 7.481455 1.044926 73 1 0 1.589662 8.178134 2.504086 74 6 0 -4.395554 -4.720466 1.768205 75 8 0 -5.535888 -4.302854 1.571059 76 6 0 -4.072217 -6.192653 1.937471 77 1 0 -4.014570 -6.662503 0.948736 78 1 0 -3.125031 -6.365796 2.455659 79 1 0 -4.883142 -6.672818 2.490171 80 7 0 -3.439414 -2.607174 -0.701866 81 1 0 -2.935879 -3.473967 -0.573313 82 1 0 -3.686762 -2.324517 -1.640948 83 6 0 -7.878739 0.861444 0.915170 84 8 0 -8.896518 1.555417 0.866046 85 6 0 -7.362965 0.260977 2.210943 86 1 0 -7.983650 -0.602329 2.478695 87 1 0 -6.324451 -0.067277 2.133341 88 1 0 -7.462325 1.000467 3.010004 89 7 0 -8.743305 -0.995058 -1.841960 90 1 0 -8.379998 -1.296142 -0.949359 91 1 0 -9.402893 -1.588800 -2.326336 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0612600 0.0279494 0.0228149 Leave Link 202 at Sat Jan 4 23:44:03 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7498.8654078164 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6911 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.20D-10 GePol: Maximum weight of points = 0.21169 GePol: Number of points with low weight = 495 GePol: Fraction of low-weight points (<1% of avg) = 7.16% GePol: Cavity surface area = 876.288 Ang**2 GePol: Cavity volume = 980.492 Ang**3 Leave Link 301 at Sat Jan 4 23:44:03 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 26528 LenP2D= 81168. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.10D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 794 794 794 794 794 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:44:04 2025, MaxMem= 4026531840 cpu: 21.8 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:44:04 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.013315 0.000804 0.013927 Rot= 0.999999 0.000249 0.000837 -0.000964 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39178393840 Leave Link 401 at Sat Jan 4 23:44:07 2025, MaxMem= 4026531840 cpu: 65.9 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 143285763. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 6886. Iteration 1 A*A^-1 deviation from orthogonality is 5.51D-15 for 6886 8. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 6886. Iteration 1 A^-1*A deviation from orthogonality is 4.45D-13 for 4687 4673. E= -3298.62913763245 DIIS: error= 4.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.62913763245 IErMin= 1 ErrMin= 4.01D-03 ErrMax= 4.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-02 BMatP= 3.05D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.759 Goal= None Shift= 0.000 GapD= 0.759 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.32D-04 MaxDP=2.43D-02 OVMax= 2.65D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.32D-04 CP: 1.00D+00 E= -3298.68002776166 Delta-E= -0.050890129216 Rises=F Damp=F DIIS: error= 4.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68002776166 IErMin= 2 ErrMin= 4.25D-04 ErrMax= 4.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-04 BMatP= 3.05D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.25D-03 Coeff-Com: -0.649D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.646D-01 0.106D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.96D-05 MaxDP=3.55D-03 DE=-5.09D-02 OVMax= 4.38D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.11D-05 CP: 9.99D-01 1.08D+00 E= -3298.68040915737 Delta-E= -0.000381395705 Rises=F Damp=F DIIS: error= 5.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68040915737 IErMin= 2 ErrMin= 4.25D-04 ErrMax= 5.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-04 BMatP= 3.67D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.66D-03 Coeff-Com: -0.397D-01 0.567D+00 0.472D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.394D-01 0.564D+00 0.475D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=3.24D-03 DE=-3.81D-04 OVMax= 3.99D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.86D-05 CP: 9.99D-01 1.09D+00 5.74D-01 E= -3298.68061350462 Delta-E= -0.000204347250 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68061350462 IErMin= 4 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-05 BMatP= 3.09D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: -0.111D-01 0.144D+00 0.304D+00 0.563D+00 Coeff-En: 0.000D+00 0.000D+00 0.170D+00 0.830D+00 Coeff: -0.111D-01 0.144D+00 0.304D+00 0.564D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.10D-06 MaxDP=1.08D-03 DE=-2.04D-04 OVMax= 1.59D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.15D-06 CP: 9.99D-01 1.09D+00 6.84D-01 6.82D-01 E= -3298.68065627130 Delta-E= -0.000042766682 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68065627130 IErMin= 5 ErrMin= 4.23D-05 ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 5.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-02 0.254D-01 0.114D+00 0.282D+00 0.581D+00 Coeff: -0.238D-02 0.254D-01 0.114D+00 0.282D+00 0.581D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=2.79D-04 DE=-4.28D-05 OVMax= 3.40D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 9.99D-01 1.10D+00 6.91D-01 7.36D-01 7.48D-01 E= -3298.68065871467 Delta-E= -0.000002443370 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68065871467 IErMin= 6 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-07 BMatP= 3.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-03-0.107D-01 0.998D-02 0.542D-01 0.300D+00 0.646D+00 Coeff: 0.491D-03-0.107D-01 0.998D-02 0.542D-01 0.300D+00 0.646D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=8.31D-07 MaxDP=8.25D-05 DE=-2.44D-06 OVMax= 1.00D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.20D-07 CP: 9.99D-01 1.10D+00 6.98D-01 7.43D-01 8.00D-01 CP: 7.03D-01 E= -3298.68065904595 Delta-E= -0.000000331280 Rises=F Damp=F DIIS: error= 5.78D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68065904595 IErMin= 7 ErrMin= 5.78D-06 ErrMax= 5.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 3.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-03-0.731D-02-0.107D-02 0.137D-01 0.131D+00 0.354D+00 Coeff-Com: 0.509D+00 Coeff: 0.399D-03-0.731D-02-0.107D-02 0.137D-01 0.131D+00 0.354D+00 Coeff: 0.509D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=2.74D-05 DE=-3.31D-07 OVMax= 3.92D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.07D-07 CP: 9.99D-01 1.10D+00 6.98D-01 7.46D-01 8.09D-01 CP: 7.49D-01 7.00D-01 E= -3298.68065907765 Delta-E= -0.000000031696 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68065907765 IErMin= 8 ErrMin= 2.96D-06 ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-09 BMatP= 3.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03-0.238D-02-0.187D-02 0.232D-04 0.289D-01 0.100D+00 Coeff-Com: 0.276D+00 0.599D+00 Coeff: 0.144D-03-0.238D-02-0.187D-02 0.232D-04 0.289D-01 0.100D+00 Coeff: 0.276D+00 0.599D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.29D-05 DE=-3.17D-08 OVMax= 1.68D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.16D-08 CP: 9.99D-01 1.10D+00 6.98D-01 7.46D-01 8.15D-01 CP: 7.55D-01 7.75D-01 7.97D-01 E= -3298.68065908067 Delta-E= -0.000000003023 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68065908067 IErMin= 9 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-10 BMatP= 4.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-04-0.826D-04-0.960D-03-0.261D-02-0.713D-02-0.502D-02 Coeff-Com: 0.757D-01 0.374D+00 0.566D+00 Coeff: 0.142D-04-0.826D-04-0.960D-03-0.261D-02-0.713D-02-0.502D-02 Coeff: 0.757D-01 0.374D+00 0.566D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=4.28D-06 DE=-3.02D-09 OVMax= 5.25D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.53D-08 CP: 9.99D-01 1.10D+00 6.98D-01 7.47D-01 8.16D-01 CP: 7.61D-01 7.95D-01 8.80D-01 7.11D-01 E= -3298.68065908155 Delta-E= -0.000000000882 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68065908155 IErMin=10 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-11 BMatP= 9.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-05 0.188D-03-0.260D-03-0.118D-02-0.598D-02-0.118D-01 Coeff-Com: 0.668D-02 0.106D+00 0.245D+00 0.661D+00 Coeff: -0.676D-05 0.188D-03-0.260D-03-0.118D-02-0.598D-02-0.118D-01 Coeff: 0.668D-02 0.106D+00 0.245D+00 0.661D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.19D-06 DE=-8.82D-10 OVMax= 1.50D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.41D-09 CP: 9.99D-01 1.10D+00 6.98D-01 7.47D-01 8.15D-01 CP: 7.61D-01 8.03D-01 8.99D-01 7.38D-01 7.20D-01 E= -3298.68065908141 Delta-E= 0.000000000147 Rises=F Damp=F DIIS: error= 4.61D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3298.68065908155 IErMin=11 ErrMin= 4.61D-08 ErrMax= 4.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 3.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-05 0.966D-04-0.697D-04-0.421D-03-0.249D-02-0.543D-02 Coeff-Com: -0.111D-02 0.294D-01 0.851D-01 0.321D+00 0.574D+00 Coeff: -0.416D-05 0.966D-04-0.697D-04-0.421D-03-0.249D-02-0.543D-02 Coeff: -0.111D-02 0.294D-01 0.851D-01 0.321D+00 0.574D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.00D-09 MaxDP=2.91D-07 DE= 1.47D-10 OVMax= 3.79D-07 Error on total polarization charges = 0.01294 SCF Done: E(RB3LYP) = -3298.68065908 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0283 KE= 3.207802411259D+03 PE=-2.276709584255D+04 EE= 8.761747364391D+03 Leave Link 502 at Sat Jan 4 23:45:27 2025, MaxMem= 4026531840 cpu: 1800.5 elap: 79.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:45:27 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= 42778 NPrTT= 267116 LenC2= 26528 LenP2D= 81168. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 320 Leave Link 701 at Sat Jan 4 23:45:30 2025, MaxMem= 4026531840 cpu: 70.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:45:30 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:45:42 2025, MaxMem= 4026531840 cpu: 291.4 elap: 12.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.21412516D+00-8.65330224D+00-5.14860552D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000682799 0.000150802 -0.000790671 2 6 0.002148338 0.000503462 -0.000446051 3 6 -0.001076384 -0.000201013 0.000114952 4 8 0.000070656 0.001535489 0.000007421 5 6 -0.001306252 -0.000863533 0.000392337 6 16 -0.000468244 -0.000459553 0.000154733 7 1 0.000030606 -0.000233405 -0.000126420 8 1 -0.000016319 -0.000027316 -0.000176265 9 1 0.000134331 0.000079869 -0.000087333 10 1 0.000113070 0.000015745 -0.000004884 11 7 0.000154503 -0.000962993 0.001065517 12 6 -0.000523826 -0.001031327 -0.000566485 13 6 0.000122560 0.007654008 -0.002319149 14 8 -0.000636557 -0.002822672 0.001426235 15 6 0.000502447 -0.000781417 0.000575769 16 16 -0.001381531 0.000643573 0.000046241 17 1 -0.000173446 -0.000008295 0.000168906 18 1 -0.001022588 -0.000058158 -0.000480647 19 1 -0.000437539 -0.000484517 -0.000008128 20 1 -0.000065478 0.000982073 -0.000307780 21 7 -0.000212352 -0.000248464 0.000666699 22 6 -0.000746075 -0.000241096 -0.000009266 23 6 0.002284295 0.001039558 0.000038449 24 8 -0.000674933 -0.000794047 0.000213140 25 6 -0.000171349 0.000565975 -0.000330642 26 6 -0.000715537 -0.000471468 -0.000036262 27 7 0.000522016 -0.000070429 0.000432102 28 6 -0.000269101 -0.000038598 -0.000066744 29 6 -0.000227725 0.000058248 -0.000376738 30 7 0.000424184 0.000314600 -0.000213495 31 1 -0.000200603 -0.000128988 -0.000238499 32 1 0.000022200 -0.000064572 0.000092884 33 1 0.000007153 -0.000023798 -0.000082468 34 1 -0.000058275 -0.000137550 -0.000042610 35 1 0.000218269 0.000009529 -0.000015235 36 1 0.000153174 0.000099070 0.000106500 37 1 -0.000013178 -0.000016741 -0.000013310 38 7 -0.001208163 -0.000190961 0.001132687 39 6 -0.000046489 -0.000081656 0.000075804 40 6 0.002093972 -0.001423643 -0.001141623 41 8 -0.000909513 0.000388241 -0.000018552 42 6 0.000281216 0.000366841 -0.000093207 43 6 -0.000657379 0.000222241 0.000051301 44 7 0.000119493 -0.000262468 -0.000771338 45 6 0.000096907 0.000149254 0.000253764 46 6 0.000421163 -0.000048652 0.000025131 47 7 -0.000504498 -0.000181440 0.000130301 48 1 0.000024247 0.000462948 -0.000372215 49 1 0.000038258 -0.000004679 0.000218633 50 1 -0.000102063 0.000338907 -0.000049456 51 1 0.000107272 0.000248048 0.000039803 52 1 0.000153075 -0.000101783 -0.000157288 53 1 -0.000055804 -0.000059383 0.000047459 54 1 -0.000102552 -0.000041286 0.000071030 55 30 0.000905513 0.000055067 0.000182250 56 6 -0.001114627 -0.000190970 0.000959588 57 8 0.000098911 0.000172647 0.000233162 58 6 0.000048930 0.000077092 -0.000214627 59 1 0.000081193 -0.000036831 0.000014455 60 1 0.000095682 0.000100726 0.000071681 61 1 -0.000057545 -0.000013367 0.000043220 62 7 -0.000079012 0.000300878 0.001190902 63 1 0.000286475 -0.000019256 0.000075383 64 1 -0.000271496 -0.000069303 -0.000051275 65 6 0.000040909 -0.000273731 0.000328711 66 8 0.000365358 0.000289699 -0.000208529 67 6 -0.000217459 -0.000253760 -0.000007924 68 1 -0.000073098 0.000018058 0.000011575 69 1 0.000128215 0.000091421 -0.000030047 70 1 0.000014242 -0.000060175 0.000011259 71 7 0.003424280 -0.002314334 0.000027890 72 1 -0.000036478 -0.000869471 -0.000832800 73 1 0.000200385 -0.000181181 0.000100802 74 6 0.000616962 0.000269146 0.000028067 75 8 -0.000060272 -0.000230864 -0.000191424 76 6 -0.000225140 0.000174556 -0.000039970 77 1 -0.000061362 -0.000043739 0.000023846 78 1 0.000044761 -0.000058053 -0.000071347 79 1 0.000028828 0.000057877 0.000005547 80 7 -0.000597605 -0.000040744 0.000176702 81 1 -0.000099503 -0.000108748 -0.000010154 82 1 -0.000041483 -0.000160828 -0.000132069 83 6 0.000283996 -0.000207052 -0.000505822 84 8 -0.000023082 0.000174736 0.000589121 85 6 -0.000290923 0.000276018 -0.000317582 86 1 -0.000007616 0.000104553 -0.000006747 87 1 0.000497766 -0.000369223 0.000124583 88 1 0.000101840 0.000032555 -0.000049594 89 7 -0.001138347 -0.000068907 0.000333952 90 1 0.000200900 0.000032709 -0.000026736 91 1 -0.000012547 0.000080217 -0.000041085 ------------------------------------------------------------------- Cartesian Forces: Max 0.007654008 RMS 0.000743332 Leave Link 716 at Sat Jan 4 23:45:42 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007709901 RMS 0.000880475 Search for a local minimum. Step number 23 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .88047D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 DE= -7.15D-04 DEPred=-9.80D-04 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 1.7767D+00 1.3968D+00 Trust test= 7.30D-01 RLast= 4.66D-01 DXMaxT set to 1.40D+00 ITU= 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00244 0.00313 0.00344 0.00361 Eigenvalues --- 0.00390 0.00427 0.00441 0.00446 0.00480 Eigenvalues --- 0.00488 0.00500 0.00596 0.00618 0.00651 Eigenvalues --- 0.00660 0.00660 0.00665 0.00830 0.01097 Eigenvalues --- 0.01230 0.01266 0.01308 0.01338 0.01355 Eigenvalues --- 0.01373 0.01403 0.01420 0.01426 0.01443 Eigenvalues --- 0.01449 0.01503 0.01557 0.01647 0.01762 Eigenvalues --- 0.01840 0.02020 0.02085 0.02129 0.02136 Eigenvalues --- 0.02175 0.02226 0.02254 0.02286 0.02326 Eigenvalues --- 0.02352 0.02374 0.02410 0.02437 0.02452 Eigenvalues --- 0.02473 0.02484 0.02491 0.02545 0.02551 Eigenvalues --- 0.02556 0.02624 0.02832 0.03038 0.03129 Eigenvalues --- 0.03633 0.04056 0.04214 0.04309 0.04353 Eigenvalues --- 0.04636 0.04680 0.04894 0.04946 0.05140 Eigenvalues --- 0.05287 0.05365 0.05465 0.05589 0.05865 Eigenvalues --- 0.05882 0.06029 0.06336 0.06446 0.06610 Eigenvalues --- 0.06665 0.06804 0.06954 0.07003 0.07014 Eigenvalues --- 0.07021 0.07084 0.07547 0.07558 0.07561 Eigenvalues --- 0.07576 0.09498 0.09628 0.10497 0.10587 Eigenvalues --- 0.11053 0.11119 0.11806 0.12214 0.12517 Eigenvalues --- 0.13024 0.13096 0.13444 0.13890 0.14529 Eigenvalues --- 0.14855 0.15382 0.15523 0.15730 0.15875 Eigenvalues --- 0.15929 0.15957 0.15978 0.15990 0.15996 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16015 0.16027 0.16061 0.16155 0.16466 Eigenvalues --- 0.16910 0.17264 0.17405 0.17674 0.18293 Eigenvalues --- 0.18708 0.19076 0.19317 0.20731 0.20931 Eigenvalues --- 0.21636 0.21901 0.21977 0.22051 0.22079 Eigenvalues --- 0.22160 0.22512 0.22684 0.22758 0.22794 Eigenvalues --- 0.23431 0.23549 0.23854 0.24186 0.24598 Eigenvalues --- 0.24865 0.24877 0.24953 0.24965 0.24977 Eigenvalues --- 0.24992 0.25000 0.25005 0.25029 0.25043 Eigenvalues --- 0.25085 0.25219 0.25262 0.25348 0.25549 Eigenvalues --- 0.25655 0.28486 0.28889 0.29204 0.29329 Eigenvalues --- 0.29413 0.29453 0.29790 0.29902 0.30913 Eigenvalues --- 0.31443 0.31546 0.31552 0.31579 0.31991 Eigenvalues --- 0.32155 0.32981 0.33354 0.33392 0.33756 Eigenvalues --- 0.34690 0.34762 0.34790 0.34809 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34835 0.35274 0.35808 0.35930 Eigenvalues --- 0.35966 0.35969 0.36005 0.36022 0.36030 Eigenvalues --- 0.36052 0.36065 0.36095 0.36110 0.36113 Eigenvalues --- 0.36138 0.36221 0.36446 0.36558 0.39311 Eigenvalues --- 0.41605 0.43179 0.44888 0.45614 0.45855 Eigenvalues --- 0.45964 0.45969 0.45972 0.45972 0.45974 Eigenvalues --- 0.45979 0.46032 0.47894 0.48228 0.50822 Eigenvalues --- 0.51244 0.51327 0.51367 0.51472 0.51527 Eigenvalues --- 0.53646 0.54090 0.54149 0.54707 0.55074 Eigenvalues --- 0.55284 0.56046 0.56300 0.56615 0.58297 Eigenvalues --- 0.58374 0.58519 0.91483 0.91506 0.91512 Eigenvalues --- 0.93003 0.96395 0.96942 0.97462 0.97826 Eigenvalues --- 2.16499 2.40666 RFO step: Lambda=-1.37230970D-03 EMin= 1.49909908D-03 Quartic linear search produced a step of -0.10503. Iteration 1 RMS(Cart)= 0.10141366 RMS(Int)= 0.00150113 Iteration 2 RMS(Cart)= 0.00492722 RMS(Int)= 0.00006129 Iteration 3 RMS(Cart)= 0.00000784 RMS(Int)= 0.00006124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006124 ITry= 1 IFail=0 DXMaxC= 5.61D-01 DCOld= 1.00D+10 DXMaxT= 1.40D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76191 -0.00009 0.00007 -0.00139 -0.00131 2.76060 R2 1.91284 -0.00022 0.00008 -0.00042 -0.00035 1.91249 R3 2.58414 -0.00127 -0.00023 -0.00082 -0.00104 2.58309 R4 2.90639 0.00161 0.00009 0.00064 0.00073 2.90711 R5 2.89277 0.00117 -0.00017 0.00617 0.00600 2.89878 R6 2.06210 0.00017 0.00003 0.00030 0.00033 2.06243 R7 2.33586 0.00089 -0.00009 0.00042 0.00033 2.33619 R8 2.54755 -0.00107 0.00023 -0.00440 -0.00418 2.54337 R9 3.49899 0.00059 0.00005 0.00147 0.00152 3.50051 R10 2.06716 -0.00004 -0.00002 0.00015 0.00013 2.06729 R11 2.06638 -0.00002 -0.00008 0.00071 0.00063 2.06701 R12 4.40655 -0.00147 0.00037 -0.00211 -0.00174 4.40481 R13 2.76894 -0.00176 -0.00034 -0.00167 -0.00201 2.76693 R14 1.91190 -0.00024 0.00001 0.00002 0.00003 1.91193 R15 2.57956 -0.00031 -0.00024 0.00038 0.00013 2.57969 R16 2.91135 0.00145 0.00056 0.00034 0.00090 2.91225 R17 2.90167 -0.00124 -0.00001 0.00080 0.00078 2.90245 R18 2.05891 0.00059 0.00023 -0.00040 -0.00017 2.05874 R19 2.32819 0.00008 -0.00015 0.00151 0.00136 2.32955 R20 2.55625 0.00434 0.00078 -0.00199 -0.00121 2.55504 R21 3.50607 -0.00004 -0.00003 0.00143 0.00140 3.50747 R22 2.06667 0.00034 -0.00003 0.00147 0.00144 2.06811 R23 2.06704 -0.00000 0.00008 -0.00092 -0.00084 2.06621 R24 4.39015 -0.00092 -0.00001 0.00729 0.00728 4.39743 R25 2.74882 0.00022 -0.00005 0.00097 0.00092 2.74974 R26 1.91229 -0.00020 0.00003 -0.00008 -0.00004 1.91225 R27 2.58891 -0.00039 -0.00022 0.00040 0.00018 2.58909 R28 2.91219 -0.00052 -0.00009 -0.00036 -0.00045 2.91174 R29 2.93776 -0.00001 0.00005 -0.00121 -0.00116 2.93660 R30 2.06804 0.00002 -0.00008 0.00093 0.00085 2.06889 R31 2.33569 -0.00029 -0.00014 0.00055 0.00041 2.33610 R32 2.54253 -0.00015 0.00029 -0.00206 -0.00177 2.54076 R33 2.82326 0.00019 -0.00008 0.00021 0.00013 2.82339 R34 2.07318 -0.00007 -0.00000 0.00012 0.00012 2.07330 R35 2.06990 0.00003 -0.00001 0.00022 0.00021 2.07012 R36 2.61717 -0.00022 0.00004 -0.00047 -0.00043 2.61674 R37 2.59101 0.00060 0.00003 0.00026 0.00029 2.59130 R38 2.55331 0.00014 0.00003 0.00018 0.00021 2.55351 R39 1.91304 -0.00014 0.00002 -0.00012 -0.00010 1.91294 R40 2.61005 0.00042 -0.00001 0.00039 0.00038 2.61043 R41 2.04110 -0.00001 -0.00000 0.00006 0.00006 2.04116 R42 2.50572 -0.00004 0.00002 -0.00041 -0.00038 2.50534 R43 2.04032 -0.00002 -0.00000 -0.00000 -0.00001 2.04031 R44 4.01326 0.00017 -0.00006 0.00152 0.00146 4.01472 R45 2.74141 0.00033 -0.00019 0.00180 0.00161 2.74302 R46 1.92685 -0.00026 -0.00014 0.00104 0.00090 1.92776 R47 2.58375 -0.00042 -0.00036 0.00176 0.00141 2.58516 R48 2.91603 0.00087 0.00008 0.00253 0.00261 2.91864 R49 2.92604 0.00050 0.00034 -0.00012 0.00022 2.92626 R50 2.06797 0.00001 -0.00006 0.00063 0.00057 2.06855 R51 2.32658 0.00050 -0.00002 0.00050 0.00047 2.32706 R52 2.55113 0.00024 0.00013 -0.00056 -0.00043 2.55070 R53 2.82444 -0.00002 0.00011 -0.00101 -0.00091 2.82354 R54 2.07132 -0.00034 -0.00013 0.00052 0.00039 2.07171 R55 2.06894 0.00000 0.00007 -0.00038 -0.00032 2.06862 R56 2.62023 -0.00054 0.00006 -0.00158 -0.00153 2.61870 R57 2.58965 0.00050 0.00001 0.00123 0.00124 2.59088 R58 2.55402 0.00028 -0.00006 0.00083 0.00077 2.55478 R59 1.91277 -0.00013 0.00001 -0.00002 -0.00001 1.91276 R60 2.61387 0.00013 0.00013 -0.00055 -0.00040 2.61347 R61 2.03912 0.00003 0.00004 -0.00006 -0.00002 2.03910 R62 2.50547 -0.00009 -0.00007 0.00017 0.00011 2.50558 R63 2.03976 -0.00003 0.00001 -0.00018 -0.00017 2.03959 R64 4.00499 0.00075 0.00052 0.00316 0.00368 4.00867 R65 2.32822 -0.00027 0.00006 -0.00094 -0.00087 2.32735 R66 2.86992 0.00010 -0.00020 0.00032 0.00012 2.87004 R67 2.07173 0.00000 0.00002 -0.00010 -0.00008 2.07165 R68 2.06632 0.00005 0.00003 0.00024 0.00027 2.06659 R69 2.06495 -0.00004 -0.00004 0.00013 0.00008 2.06504 R70 1.90804 0.00001 0.00004 -0.00037 -0.00032 1.90772 R71 1.91294 0.00003 -0.00004 0.00053 0.00049 1.91343 R72 2.32898 -0.00044 -0.00000 -0.00036 -0.00036 2.32862 R73 2.87249 -0.00018 -0.00015 -0.00067 -0.00082 2.87167 R74 2.07157 0.00000 0.00003 -0.00016 -0.00013 2.07144 R75 2.06667 0.00009 0.00005 0.00012 0.00018 2.06685 R76 2.06497 -0.00003 -0.00005 0.00017 0.00013 2.06510 R77 1.91870 0.00116 0.00015 0.00055 0.00069 1.91939 R78 1.91238 0.00019 0.00009 -0.00045 -0.00036 1.91202 R79 2.32492 0.00000 0.00006 -0.00061 -0.00055 2.32437 R80 2.86624 -0.00017 -0.00013 -0.00094 -0.00107 2.86518 R81 2.07154 -0.00000 0.00002 -0.00012 -0.00010 2.07144 R82 2.06634 0.00002 0.00004 0.00005 0.00010 2.06644 R83 2.06459 -0.00005 -0.00005 0.00015 0.00010 2.06470 R84 1.90984 0.00004 -0.00001 0.00013 0.00012 1.90997 R85 1.91129 0.00009 -0.00003 0.00034 0.00032 1.91161 R86 2.32972 0.00009 0.00001 -0.00011 -0.00010 2.32962 R87 2.86940 -0.00010 -0.00018 -0.00026 -0.00043 2.86897 R88 2.07202 -0.00008 0.00004 -0.00040 -0.00036 2.07166 R89 2.06343 0.00058 0.00011 0.00058 0.00068 2.06411 R90 2.06596 -0.00002 -0.00005 0.00020 0.00016 2.06612 R91 1.90795 0.00004 0.00005 -0.00045 -0.00040 1.90755 R92 1.91059 -0.00002 -0.00002 0.00019 0.00017 1.91076 A1 2.04336 -0.00016 0.00028 -0.00236 -0.00213 2.04124 A2 2.14595 0.00040 -0.00035 0.00482 0.00442 2.15037 A3 2.07836 -0.00021 -0.00025 0.00094 0.00064 2.07900 A4 1.88054 0.00030 0.00017 -0.00144 -0.00128 1.87926 A5 1.93833 0.00024 0.00024 -0.00114 -0.00092 1.93741 A6 1.84701 -0.00010 0.00011 0.00070 0.00080 1.84781 A7 1.93870 -0.00121 0.00067 -0.00586 -0.00519 1.93351 A8 1.93474 0.00051 -0.00088 0.00620 0.00532 1.94006 A9 1.92219 0.00032 -0.00033 0.00186 0.00153 1.92372 A10 2.10180 0.00133 0.00085 -0.00349 -0.00268 2.09912 A11 2.03135 -0.00005 -0.00108 0.00950 0.00838 2.03973 A12 2.14889 -0.00129 0.00009 -0.00505 -0.00500 2.14388 A13 1.93945 0.00203 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-1.19562 D93 -1.10154 0.00015 0.00242 -0.00798 -0.00556 -1.10711 D94 1.04853 0.00007 0.00192 -0.00366 -0.00173 1.04680 D95 3.07055 -0.00021 0.00181 -0.00485 -0.00304 3.06751 D96 0.16684 -0.00029 -0.00010 -0.01822 -0.01834 0.14849 D97 3.13969 -0.00050 -0.00061 -0.01875 -0.01937 3.12032 D98 -3.05453 0.00051 0.00295 -0.00378 -0.00081 -3.05534 D99 -0.08168 0.00030 0.00245 -0.00430 -0.00183 -0.08351 D100 1.26091 -0.00009 0.00189 -0.00696 -0.00506 1.25584 D101 -1.82427 -0.00046 0.00094 -0.01428 -0.01335 -1.83762 D102 -0.85975 -0.00001 0.00229 -0.01058 -0.00830 -0.86805 D103 2.33825 -0.00038 0.00133 -0.01791 -0.01658 2.32167 D104 -2.89939 0.00018 0.00229 -0.00994 -0.00765 -2.90703 D105 0.29862 -0.00019 0.00134 -0.01727 -0.01593 0.28269 D106 -3.09345 -0.00019 0.00004 -0.00399 -0.00395 -3.09740 D107 0.06033 -0.00016 -0.00016 -0.00379 -0.00394 0.05638 D108 0.00406 0.00013 0.00079 0.00174 0.00254 0.00659 D109 -3.12535 0.00015 0.00059 0.00195 0.00254 -3.12281 D110 3.08656 0.00043 0.00028 0.00680 0.00709 3.09365 D111 -0.03645 0.00001 0.00059 -0.00252 -0.00193 -0.03837 D112 -0.00673 0.00011 -0.00053 0.00051 -0.00002 -0.00675 D113 -3.12973 -0.00031 -0.00023 -0.00881 -0.00903 -3.13877 D114 0.00013 -0.00033 -0.00079 -0.00350 -0.00429 -0.00416 D115 -3.14050 0.00010 -0.00022 0.00121 0.00098 -3.13952 D116 3.12973 -0.00036 -0.00059 -0.00370 -0.00430 3.12543 D117 -0.01090 0.00007 -0.00002 0.00100 0.00098 -0.00992 D118 0.00693 -0.00031 0.00008 -0.00260 -0.00252 0.00441 D119 -2.92117 -0.00044 0.00038 -0.01189 -0.01150 -2.93267 D120 3.13163 0.00007 -0.00020 0.00588 0.00567 3.13730 D121 0.20352 -0.00006 0.00010 -0.00342 -0.00331 0.20022 D122 -0.00427 0.00039 0.00044 0.00372 0.00416 -0.00010 D123 2.91378 0.00068 0.00020 0.01319 0.01339 2.92718 D124 3.13634 -0.00005 -0.00014 -0.00111 -0.00126 3.13508 D125 -0.22880 0.00024 -0.00038 0.00836 0.00798 -0.22082 D126 -0.33835 -0.00216 0.00313 -0.02774 -0.02462 -0.36297 D127 -2.73000 0.00203 0.00518 -0.04547 -0.04027 -2.77027 D128 1.52314 -0.00009 0.00318 -0.02592 -0.02273 1.50041 D129 3.06391 -0.00235 0.00345 -0.03870 -0.03527 3.02863 D130 0.67226 0.00184 0.00550 -0.05643 -0.05093 0.62133 D131 -1.35779 -0.00028 0.00349 -0.03688 -0.03339 -1.39118 D132 1.69597 -0.00010 0.00176 -0.03332 -0.03159 1.66437 D133 -0.46230 -0.00012 0.00143 -0.03320 -0.03179 -0.49409 D134 -2.55686 0.00009 0.00146 -0.03096 -0.02954 -2.58640 D135 -1.57264 -0.00044 0.00478 -0.07144 -0.06663 -1.63927 D136 2.55228 -0.00047 0.00445 -0.07131 -0.06683 2.48545 D137 0.45772 -0.00025 0.00448 -0.06908 -0.06458 0.39314 D138 0.06594 -0.00000 -0.00158 0.01280 0.01125 0.07720 D139 -3.10127 0.00019 -0.00084 0.01169 0.01088 -3.09039 D140 3.08061 -0.00040 0.00148 -0.02585 -0.02440 3.05621 D141 -0.08661 -0.00020 0.00223 -0.02696 -0.02477 -0.11138 D142 3.00821 -0.00014 -0.00777 0.03811 0.03033 3.03854 D143 -0.17998 0.00060 -0.00535 0.06106 0.05573 -0.12425 D144 -1.09201 -0.00056 -0.00717 0.03602 0.02884 -1.06317 D145 2.00298 0.00019 -0.00475 0.05897 0.05424 2.05722 D146 0.95212 -0.00036 -0.00761 0.03869 0.03106 0.98319 D147 -2.23607 0.00038 -0.00518 0.06164 0.05646 -2.17960 D148 -1.07286 0.00010 -0.00031 -0.00117 -0.00148 -1.07434 D149 1.03329 0.00004 0.00006 -0.00270 -0.00264 1.03065 D150 3.05457 0.00007 -0.00004 -0.00259 -0.00263 3.05195 D151 2.98989 0.00002 -0.00046 -0.00366 -0.00413 2.98576 D152 -1.18716 -0.00005 -0.00009 -0.00519 -0.00528 -1.19244 D153 0.83413 -0.00002 -0.00019 -0.00509 -0.00527 0.82885 D154 0.99941 -0.00014 -0.00011 -0.00644 -0.00655 0.99286 D155 3.10555 -0.00021 0.00026 -0.00797 -0.00770 3.09785 D156 -1.15635 -0.00018 0.00017 -0.00786 -0.00769 -1.16404 D157 0.11314 -0.00052 -0.00163 -0.01069 -0.01230 0.10085 D158 3.11266 -0.00042 -0.00097 -0.01509 -0.01604 3.09661 D159 -3.07712 0.00027 0.00090 0.01340 0.01429 -3.06284 D160 -0.07761 0.00037 0.00156 0.00900 0.01054 -0.06707 D161 -1.18485 -0.00075 0.00217 -0.04814 -0.04598 -1.23083 D162 1.91544 -0.00056 0.00383 -0.05049 -0.04666 1.86879 D163 2.98096 -0.00048 0.00179 -0.04611 -0.04432 2.93664 D164 -0.20194 -0.00028 0.00345 -0.04846 -0.04499 -0.24693 D165 0.93345 -0.00027 0.00223 -0.04722 -0.04500 0.88845 D166 -2.24945 -0.00008 0.00389 -0.04957 -0.04568 -2.29512 D167 3.11106 0.00012 0.00021 0.00271 0.00292 3.11398 D168 -0.04654 0.00004 0.00088 -0.00352 -0.00261 -0.04915 D169 0.00170 -0.00003 -0.00110 0.00466 0.00354 0.00524 D170 3.12728 -0.00012 -0.00043 -0.00157 -0.00199 3.12529 D171 -3.10783 -0.00018 -0.00066 -0.00407 -0.00473 -3.11256 D172 -0.00071 -0.00009 -0.00118 0.00563 0.00449 0.00378 D173 -0.00157 -0.00001 0.00075 -0.00598 -0.00521 -0.00678 D174 3.10555 0.00007 0.00023 0.00373 0.00401 3.10955 D175 -0.00124 0.00007 0.00108 -0.00168 -0.00058 -0.00182 D176 3.13947 -0.00003 0.00086 -0.00752 -0.00660 3.13287 D177 -3.12710 0.00015 0.00042 0.00445 0.00487 -3.12223 D178 0.01361 0.00005 0.00020 -0.00138 -0.00115 0.01247 D179 0.00087 0.00006 -0.00013 0.00509 0.00496 0.00583 D180 3.03993 0.00022 -0.00187 0.02747 0.02578 3.06570 D181 -3.10880 -0.00002 0.00035 -0.00385 -0.00355 -3.11235 D182 -0.06974 0.00014 -0.00139 0.01853 0.01727 -0.05247 D183 0.00024 -0.00008 -0.00059 -0.00203 -0.00263 -0.00239 D184 -3.03214 -0.00031 0.00145 -0.02796 -0.02633 -3.05847 D185 -3.14045 0.00003 -0.00036 0.00398 0.00357 -3.13687 D186 0.11036 -0.00021 0.00168 -0.02195 -0.02013 0.09023 D187 1.19813 0.00186 -0.00698 0.05727 0.05028 1.24841 D188 -2.66263 -0.00213 -0.00811 0.07002 0.06191 -2.60072 D189 -0.75849 -0.00019 -0.00636 0.05177 0.04541 -0.71308 D190 -2.07044 0.00208 -0.00924 0.08611 0.07688 -1.99356 D191 0.35199 -0.00192 -0.01037 0.09887 0.08851 0.44049 D192 2.25613 0.00003 -0.00862 0.08062 0.07201 2.32813 D193 -1.74137 -0.00004 0.00243 -0.02515 -0.02272 -1.76409 D194 0.36433 -0.00001 0.00225 -0.02332 -0.02107 0.34326 D195 2.49213 -0.00000 0.00231 -0.02324 -0.02093 2.47120 D196 1.39483 -0.00012 0.00225 -0.02754 -0.02529 1.36955 D197 -2.78265 -0.00009 0.00207 -0.02571 -0.02364 -2.80629 D198 -0.65485 -0.00008 0.00212 -0.02562 -0.02350 -0.67835 D199 -1.72770 -0.00013 0.00249 -0.02992 -0.02742 -1.75512 D200 0.37759 -0.00011 0.00241 -0.02904 -0.02663 0.35096 D201 2.50509 -0.00006 0.00239 -0.02793 -0.02554 2.47955 D202 1.39119 -0.00006 0.00272 -0.02858 -0.02586 1.36532 D203 -2.78671 -0.00005 0.00263 -0.02770 -0.02507 -2.81178 D204 -0.65921 0.00000 0.00261 -0.02659 -0.02398 -0.68319 D205 -1.69307 -0.00005 0.00234 -0.02475 -0.02241 -1.71548 D206 0.41047 -0.00003 0.00222 -0.02372 -0.02150 0.38897 D207 2.53904 -0.00001 0.00224 -0.02311 -0.02087 2.51817 D208 1.40824 -0.00011 0.00197 -0.02422 -0.02226 1.38598 D209 -2.77142 -0.00009 0.00185 -0.02319 -0.02134 -2.79276 D210 -0.64285 -0.00007 0.00187 -0.02258 -0.02072 -0.66356 D211 -1.78611 -0.00023 0.00275 -0.03689 -0.03415 -1.82026 D212 0.31779 -0.00023 0.00243 -0.03356 -0.03113 0.28666 D213 2.45055 -0.00017 0.00250 -0.03339 -0.03089 2.41965 D214 1.32977 -0.00001 0.00349 -0.03786 -0.03437 1.29540 D215 -2.84951 -0.00002 0.00317 -0.03453 -0.03136 -2.88086 D216 -0.71675 0.00004 0.00325 -0.03436 -0.03112 -0.74787 Item Value Threshold Converged? Maximum Force 0.007710 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.560993 0.001800 NO RMS Displacement 0.102549 0.001200 NO Predicted change in Energy=-8.574422D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:45:43 2025, MaxMem= 4026531840 cpu: 2.8 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.723983 4.486808 -0.675555 2 6 0 2.406552 4.340615 -1.289619 3 6 0 1.855638 5.752268 -1.554833 4 8 0 1.572883 6.498441 -0.610584 5 6 0 1.459860 3.549246 -0.378266 6 16 0 -0.138455 3.172031 -1.235263 7 1 0 3.769597 4.999416 0.195876 8 1 0 2.570804 3.800011 -2.223375 9 1 0 1.954075 2.616370 -0.091475 10 1 0 1.269935 4.129353 0.529388 11 7 0 -1.430382 9.313229 0.426161 12 6 0 -1.556161 8.195098 1.363088 13 6 0 -0.411946 8.282789 2.391711 14 8 0 -0.600378 8.761865 3.511815 15 6 0 -1.662836 6.862271 0.607298 16 16 0 -1.902032 5.434275 1.768596 17 1 0 -0.566420 9.400819 -0.093010 18 1 0 -2.473194 8.378519 1.921912 19 1 0 -2.514163 6.941556 -0.075827 20 1 0 -0.770973 6.690864 -0.001552 21 7 0 -3.283272 -3.893417 1.839187 22 6 0 -3.505236 -2.456112 1.792235 23 6 0 -3.978986 -1.968109 0.409640 24 8 0 -4.692410 -0.962420 0.321130 25 6 0 -2.198199 -1.737756 2.228674 26 6 0 -2.258662 -0.246246 2.165455 27 7 0 -2.984187 0.540379 3.044252 28 6 0 -1.708061 0.638621 1.274279 29 6 0 -2.862401 1.832138 2.666847 30 7 0 -2.091847 1.926977 1.592179 31 1 0 -2.367965 -4.234492 2.103503 32 1 0 -4.318028 -2.194238 2.477362 33 1 0 -1.961916 -2.072803 3.246335 34 1 0 -1.377450 -2.066868 1.582078 35 1 0 -3.511491 0.215204 3.844836 36 1 0 -1.071435 0.438785 0.424887 37 1 0 -3.330289 2.655243 3.185792 38 7 0 -7.188390 0.534712 -0.242852 39 6 0 -7.536481 1.073170 -1.545112 40 6 0 -8.525269 0.215798 -2.365253 41 8 0 -8.965198 0.640515 -3.434125 42 6 0 -6.269486 1.315539 -2.401771 43 6 0 -5.321211 2.306182 -1.808573 44 7 0 -5.563903 3.667808 -1.722556 45 6 0 -4.100331 2.130599 -1.209936 46 6 0 -4.515560 4.254217 -1.102213 47 7 0 -3.604502 3.347176 -0.777793 48 1 0 -6.337943 -0.021257 -0.151783 49 1 0 -8.055875 2.021991 -1.377244 50 1 0 -5.733994 0.366962 -2.525586 51 1 0 -6.602798 1.630782 -3.395663 52 1 0 -6.376014 4.156015 -2.078439 53 1 0 -3.565653 1.207494 -1.047659 54 1 0 -4.449722 5.315135 -0.915079 55 30 0 -1.812464 3.610224 0.326433 56 6 0 4.886681 4.144653 -1.307630 57 8 0 4.910811 3.610723 -2.417191 58 6 0 6.157428 4.480503 -0.546682 59 1 0 6.591680 5.397236 -0.962410 60 1 0 5.990110 4.631584 0.523422 61 1 0 6.880975 3.674381 -0.690885 62 7 0 1.740078 6.128203 -2.841980 63 1 0 1.944797 5.500253 -3.605461 64 1 0 1.401699 7.056379 -3.063863 65 6 0 -2.415951 10.236632 0.227372 66 8 0 -3.501441 10.194483 0.809079 67 6 0 -2.070898 11.349152 -0.748583 68 1 0 -1.792764 12.245792 -0.182681 69 1 0 -1.244852 11.094708 -1.418770 70 1 0 -2.956953 11.590003 -1.341136 71 7 0 0.804924 7.881632 1.959982 72 1 0 0.960004 7.355797 1.104942 73 1 0 1.572643 7.934584 2.616901 74 6 0 -4.341487 -4.763563 1.826274 75 8 0 -5.492155 -4.364495 1.654183 76 6 0 -3.994105 -6.231169 1.982088 77 1 0 -3.972327 -6.700376 0.991667 78 1 0 -3.024658 -6.393879 2.461116 79 1 0 -4.776615 -6.720448 2.566928 80 7 0 -3.516413 -2.646671 -0.654921 81 1 0 -2.997212 -3.506394 -0.541597 82 1 0 -3.812542 -2.377438 -1.583959 83 6 0 -7.864374 0.908615 0.886167 84 8 0 -8.846884 1.652527 0.854189 85 6 0 -7.339991 0.313596 2.180728 86 1 0 -8.014511 -0.486423 2.507551 87 1 0 -6.334058 -0.098576 2.074492 88 1 0 -7.347835 1.086980 2.953522 89 7 0 -8.836611 -0.994546 -1.855333 90 1 0 -8.506432 -1.274997 -0.943587 91 1 0 -9.509511 -1.578117 -2.333914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0616418 0.0277416 0.0228450 Leave Link 202 at Sat Jan 4 23:45:43 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7495.9659779170 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6930 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.48D-11 GePol: Maximum weight of points = 0.20753 GePol: Number of points with low weight = 503 GePol: Fraction of low-weight points (<1% of avg) = 7.26% GePol: Cavity surface area = 876.222 Ang**2 GePol: Cavity volume = 977.640 Ang**3 Leave Link 301 at Sat Jan 4 23:45:43 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26539 LenP2D= 81143. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.10D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 794 794 794 794 794 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:45:44 2025, MaxMem= 4026531840 cpu: 22.1 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:45:44 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.014240 -0.003146 0.000365 Rot= 1.000000 -0.000122 0.000200 -0.000312 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39275928731 Leave Link 401 at Sat Jan 4 23:45:47 2025, MaxMem= 4026531840 cpu: 66.2 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 144074700. Iteration 1 A*A^-1 deviation from unit magnitude is 1.80D-14 for 857. Iteration 1 A*A^-1 deviation from orthogonality is 6.12D-15 for 5393 856. Iteration 1 A^-1*A deviation from unit magnitude is 1.53D-14 for 857. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-13 for 3479 3478. E= -3298.64183214262 DIIS: error= 2.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.64183214262 IErMin= 1 ErrMin= 2.82D-03 ErrMax= 2.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-02 BMatP= 2.18D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 GapD= 0.758 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.09D-04 MaxDP=1.49D-02 OVMax= 2.30D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.09D-04 CP: 1.00D+00 E= -3298.68102915616 Delta-E= -0.039197013541 Rises=F Damp=F DIIS: error= 4.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68102915616 IErMin= 2 ErrMin= 4.20D-04 ErrMax= 4.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-04 BMatP= 2.18D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03 Coeff-Com: -0.684D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.681D-01 0.107D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.77D-05 MaxDP=2.96D-03 DE=-3.92D-02 OVMax= 4.68D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.01D-05 CP: 9.99D-01 1.08D+00 E= -3298.68136006314 Delta-E= -0.000330906982 Rises=F Damp=F DIIS: error= 4.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68136006314 IErMin= 2 ErrMin= 4.20D-04 ErrMax= 4.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-04 BMatP= 3.08D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03 Coeff-Com: -0.427D-01 0.577D+00 0.466D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.425D-01 0.574D+00 0.468D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=2.56D-03 DE=-3.31D-04 OVMax= 3.14D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 1.00D+00 1.09D+00 5.94D-01 E= -3298.68155077955 Delta-E= -0.000190716410 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68155077955 IErMin= 4 ErrMin= 2.14D-04 ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-05 BMatP= 2.80D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: -0.120D-01 0.148D+00 0.299D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.158D+00 0.842D+00 Coeff: -0.120D-01 0.147D+00 0.298D+00 0.566D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=8.35D-06 MaxDP=9.79D-04 DE=-1.91D-04 OVMax= 1.11D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.17D-06 CP: 1.00D+00 1.10D+00 6.88D-01 7.03D-01 E= -3298.68158799221 Delta-E= -0.000037212663 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68158799221 IErMin= 5 ErrMin= 3.37D-05 ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 4.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-02 0.231D-01 0.103D+00 0.261D+00 0.616D+00 Coeff: -0.242D-02 0.231D-01 0.103D+00 0.261D+00 0.616D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=1.99D-04 DE=-3.72D-05 OVMax= 2.39D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.10D+00 7.02D-01 7.55D-01 7.58D-01 E= -3298.68158974984 Delta-E= -0.000001757629 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68158974984 IErMin= 6 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-07 BMatP= 2.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.663D-03-0.130D-01 0.554D-02 0.467D-01 0.335D+00 0.625D+00 Coeff: 0.663D-03-0.130D-01 0.554D-02 0.467D-01 0.335D+00 0.625D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=8.43D-07 MaxDP=6.64D-05 DE=-1.76D-06 OVMax= 1.18D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.05D-07 CP: 1.00D+00 1.10D+00 7.09D-01 7.65D-01 8.23D-01 CP: 7.05D-01 E= -3298.68159009804 Delta-E= -0.000000348195 Rises=F Damp=F DIIS: error= 5.29D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68159009804 IErMin= 7 ErrMin= 5.29D-06 ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-08 BMatP= 4.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-03-0.876D-02-0.314D-02 0.105D-01 0.153D+00 0.353D+00 Coeff-Com: 0.495D+00 Coeff: 0.518D-03-0.876D-02-0.314D-02 0.105D-01 0.153D+00 0.353D+00 Coeff: 0.495D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=2.52D-05 DE=-3.48D-07 OVMax= 3.64D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.10D+00 7.08D-01 7.68D-01 8.35D-01 CP: 7.35D-01 7.76D-01 E= -3298.68159012579 Delta-E= -0.000000027760 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68159012579 IErMin= 8 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 4.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-03-0.243D-02-0.232D-02-0.163D-02 0.265D-01 0.869D-01 Coeff-Com: 0.250D+00 0.643D+00 Coeff: 0.162D-03-0.243D-02-0.232D-02-0.163D-02 0.265D-01 0.869D-01 Coeff: 0.250D+00 0.643D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.55D-08 MaxDP=1.04D-05 DE=-2.78D-08 OVMax= 1.22D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.77D-08 CP: 1.00D+00 1.10D+00 7.09D-01 7.68D-01 8.42D-01 CP: 7.46D-01 8.23D-01 8.64D-01 E= -3298.68159012825 Delta-E= -0.000000002454 Rises=F Damp=F DIIS: error= 6.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68159012825 IErMin= 9 ErrMin= 6.69D-07 ErrMax= 6.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-10 BMatP= 3.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.934D-05 0.469D-04-0.863D-03-0.281D-02-0.103D-01-0.753D-02 Coeff-Com: 0.632D-01 0.387D+00 0.571D+00 Coeff: 0.934D-05 0.469D-04-0.863D-03-0.281D-02-0.103D-01-0.753D-02 Coeff: 0.632D-01 0.387D+00 0.571D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=4.59D-06 DE=-2.45D-09 OVMax= 5.33D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.33D-08 CP: 1.00D+00 1.10D+00 7.09D-01 7.68D-01 8.42D-01 CP: 7.53D-01 8.51D-01 9.34D-01 6.84D-01 E= -3298.68159012853 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68159012853 IErMin=10 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-11 BMatP= 8.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-05 0.237D-03-0.235D-03-0.127D-02-0.747D-02-0.113D-01 Coeff-Com: 0.897D-02 0.136D+00 0.286D+00 0.589D+00 Coeff: -0.930D-05 0.237D-03-0.235D-03-0.127D-02-0.747D-02-0.113D-01 Coeff: 0.897D-02 0.136D+00 0.286D+00 0.589D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.12D-06 DE=-2.80D-10 OVMax= 1.48D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.78D-09 CP: 1.00D+00 1.10D+00 7.09D-01 7.68D-01 8.42D-01 CP: 7.53D-01 8.61D-01 9.41D-01 7.17D-01 6.97D-01 E= -3298.68159012859 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 7.54D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.68159012859 IErMin=11 ErrMin= 7.54D-08 ErrMax= 7.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-12 BMatP= 5.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-05 0.138D-03-0.598D-04-0.496D-03-0.352D-02-0.600D-02 Coeff-Com: -0.415D-03 0.446D-01 0.116D+00 0.359D+00 0.491D+00 Coeff: -0.647D-05 0.138D-03-0.598D-04-0.496D-03-0.352D-02-0.600D-02 Coeff: -0.415D-03 0.446D-01 0.116D+00 0.359D+00 0.491D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.80D-09 MaxDP=3.97D-07 DE=-5.64D-11 OVMax= 5.22D-07 Error on total polarization charges = 0.01290 SCF Done: E(RB3LYP) = -3298.68159013 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0283 KE= 3.207796845830D+03 PE=-2.276124949063D+04 EE= 8.758805076754D+03 Leave Link 502 at Sat Jan 4 23:47:07 2025, MaxMem= 4026531840 cpu: 1808.1 elap: 80.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:47:07 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= 42778 NPrTT= 267116 LenC2= 26539 LenP2D= 81143. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 324 Leave Link 701 at Sat Jan 4 23:47:10 2025, MaxMem= 4026531840 cpu: 70.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:47:10 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:47:22 2025, MaxMem= 4026531840 cpu: 291.5 elap: 12.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.24844473D+00-8.64963463D+00-7.12915273D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000647297 0.000042776 -0.000358470 2 6 0.001810863 0.000680773 -0.000344372 3 6 -0.002493140 -0.001158027 0.001269262 4 8 0.000489438 0.002444745 0.000805488 5 6 -0.001153790 -0.000205583 0.000296297 6 16 -0.000113140 -0.000756509 0.000076456 7 1 0.000059229 -0.000132183 -0.000030028 8 1 -0.000262029 0.000140408 -0.000202669 9 1 0.000105038 0.000065146 -0.000322081 10 1 0.000065126 -0.000061166 -0.000197386 11 7 -0.000112644 -0.000159655 0.000468274 12 6 0.000030948 0.001076180 -0.000539632 13 6 -0.001677610 -0.000086173 0.002017753 14 8 -0.000050194 -0.000131470 -0.001354084 15 6 -0.000092954 -0.000807445 0.000345592 16 16 -0.000744757 0.000743045 -0.000695601 17 1 -0.000328904 0.000070370 -0.000025547 18 1 -0.000809294 -0.000344563 0.000129980 19 1 -0.000311806 -0.000357255 0.000334208 20 1 0.000045497 0.000572822 -0.000236471 21 7 -0.000406561 -0.000084374 0.000544942 22 6 -0.000169678 -0.000100533 -0.000140849 23 6 0.000067258 0.000225970 0.000223383 24 8 -0.000490138 -0.000284413 -0.000041803 25 6 0.000142008 0.000388686 -0.000436183 26 6 -0.000438913 -0.000353150 0.000313281 27 7 0.000235966 0.000082282 0.000259102 28 6 0.000175017 -0.000026420 0.000053529 29 6 0.000100955 0.000160343 0.000143218 30 7 -0.000002242 -0.000119305 -0.000757362 31 1 -0.000161866 -0.000068831 -0.000212621 32 1 0.000218563 -0.000132584 -0.000092102 33 1 0.000002364 0.000188609 -0.000027250 34 1 -0.000012403 -0.000132359 0.000026211 35 1 0.000090506 0.000040414 -0.000088882 36 1 -0.000004522 0.000005853 0.000013272 37 1 -0.000090418 -0.000046713 -0.000004214 38 7 -0.001303859 -0.000423893 -0.000206657 39 6 0.000342196 -0.000525910 0.000027491 40 6 -0.000562355 -0.000355982 -0.000174985 41 8 0.000383860 0.000346529 -0.000436524 42 6 -0.000056156 0.000736830 -0.000298910 43 6 0.000189143 -0.000344951 0.000636469 44 7 0.000342737 0.000024609 -0.000699536 45 6 0.000347845 0.000004275 -0.000451518 46 6 0.000305890 0.000342930 -0.000411141 47 7 -0.001208284 -0.000146665 -0.000006972 48 1 -0.000400122 0.000461496 0.000499305 49 1 0.000069900 -0.000171920 0.000161286 50 1 -0.000186315 0.000360584 -0.000271346 51 1 0.000273871 0.000154395 -0.000050067 52 1 0.000113736 -0.000080953 -0.000066223 53 1 0.000012697 -0.000140586 0.000201441 54 1 -0.000116658 0.000000050 0.000231471 55 30 0.000681983 0.000085547 0.000967210 56 6 -0.000802565 0.000239898 0.001105818 57 8 -0.000233739 -0.000227372 -0.000421657 58 6 0.000024607 0.000104304 0.000136101 59 1 -0.000011898 -0.000033399 -0.000006607 60 1 0.000097310 0.000078425 -0.000027205 61 1 -0.000047823 -0.000069575 0.000051270 62 7 0.000837056 0.000061971 -0.000429693 63 1 0.000278607 -0.000076294 -0.000218600 64 1 -0.000183302 -0.000276401 0.000190436 65 6 0.000302103 -0.000131903 -0.000491025 66 8 0.000304769 -0.000252056 0.000354446 67 6 0.000184959 -0.000040575 -0.000075375 68 1 -0.000062144 0.000102225 -0.000059183 69 1 0.000043189 0.000071800 0.000031344 70 1 -0.000003882 -0.000073820 0.000014703 71 7 0.003324265 -0.000318598 -0.000852103 72 1 0.000582277 -0.000123420 -0.000801313 73 1 0.000143677 -0.000303291 0.000149029 74 6 0.000614294 0.000155031 0.000167206 75 8 -0.000388332 0.000227085 -0.000195294 76 6 0.000149967 -0.000025886 0.000041391 77 1 -0.000044615 -0.000047116 0.000015621 78 1 -0.000041312 -0.000091432 -0.000084629 79 1 0.000054862 0.000041108 0.000039178 80 7 0.000058501 -0.000129654 -0.000376342 81 1 -0.000242239 -0.000079155 -0.000064419 82 1 0.000218225 -0.000021708 0.000003993 83 6 0.000273381 -0.000649307 0.000384835 84 8 0.000308538 0.000028325 -0.000456543 85 6 0.000274216 0.000141720 -0.000094269 86 1 -0.000182335 0.000077398 -0.000092269 87 1 0.000121988 -0.000083256 0.000167726 88 1 0.000109824 0.000057573 0.000103050 89 7 0.000003719 0.000154487 0.000779938 90 1 0.000284202 -0.000422320 0.000150010 91 1 0.000060473 0.000229094 -0.000003005 ------------------------------------------------------------------- Cartesian Forces: Max 0.003324265 RMS 0.000506929 Leave Link 716 at Sat Jan 4 23:47:22 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 0.009105986 RMS 0.000864612 Search for a local minimum. Step number 24 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .86461D-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 DE= -9.31D-04 DEPred=-8.57D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 2.3491D+00 1.2901D+00 Trust test= 1.09D+00 RLast= 4.30D-01 DXMaxT set to 1.40D+00 ITU= 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00098 0.00245 0.00312 0.00337 0.00361 Eigenvalues --- 0.00390 0.00432 0.00441 0.00453 0.00476 Eigenvalues --- 0.00488 0.00499 0.00603 0.00624 0.00650 Eigenvalues --- 0.00660 0.00660 0.00665 0.00830 0.01091 Eigenvalues --- 0.01224 0.01263 0.01295 0.01330 0.01357 Eigenvalues --- 0.01372 0.01405 0.01423 0.01429 0.01447 Eigenvalues --- 0.01459 0.01489 0.01570 0.01752 0.01807 Eigenvalues --- 0.01852 0.02021 0.02087 0.02132 0.02138 Eigenvalues --- 0.02175 0.02211 0.02223 0.02258 0.02314 Eigenvalues --- 0.02353 0.02368 0.02414 0.02438 0.02469 Eigenvalues --- 0.02482 0.02487 0.02528 0.02551 0.02551 Eigenvalues --- 0.02564 0.02714 0.02872 0.03037 0.03149 Eigenvalues --- 0.03929 0.04066 0.04169 0.04307 0.04482 Eigenvalues --- 0.04645 0.04682 0.04902 0.04942 0.05169 Eigenvalues --- 0.05315 0.05378 0.05452 0.05608 0.05872 Eigenvalues --- 0.05893 0.06007 0.06357 0.06434 0.06593 Eigenvalues --- 0.06629 0.06769 0.06929 0.06989 0.07001 Eigenvalues --- 0.07012 0.07070 0.07552 0.07565 0.07566 Eigenvalues --- 0.07589 0.09505 0.09642 0.10502 0.10645 Eigenvalues --- 0.11058 0.11140 0.11790 0.12213 0.12510 Eigenvalues --- 0.13030 0.13086 0.13434 0.13723 0.14566 Eigenvalues --- 0.14967 0.15332 0.15526 0.15743 0.15886 Eigenvalues --- 0.15929 0.15962 0.15971 0.15992 0.15994 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16004 0.16007 Eigenvalues --- 0.16012 0.16031 0.16069 0.16151 0.16457 Eigenvalues --- 0.16918 0.17237 0.17379 0.17928 0.18279 Eigenvalues --- 0.18874 0.19067 0.19326 0.20708 0.21107 Eigenvalues --- 0.21592 0.21872 0.21994 0.22012 0.22057 Eigenvalues --- 0.22153 0.22571 0.22707 0.22762 0.23134 Eigenvalues --- 0.23439 0.23652 0.23789 0.24240 0.24721 Eigenvalues --- 0.24883 0.24931 0.24966 0.24975 0.24987 Eigenvalues --- 0.24994 0.24999 0.25006 0.25036 0.25075 Eigenvalues --- 0.25145 0.25216 0.25317 0.25387 0.25519 Eigenvalues --- 0.26808 0.28473 0.28901 0.29080 0.29205 Eigenvalues --- 0.29342 0.29564 0.29649 0.30390 0.30891 Eigenvalues --- 0.31479 0.31546 0.31552 0.31581 0.31986 Eigenvalues --- 0.32136 0.32951 0.33380 0.33398 0.33647 Eigenvalues --- 0.34699 0.34766 0.34789 0.34809 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34852 0.35341 0.35806 0.35932 Eigenvalues --- 0.35968 0.35974 0.36005 0.36020 0.36030 Eigenvalues --- 0.36046 0.36057 0.36096 0.36111 0.36115 Eigenvalues --- 0.36138 0.36216 0.36451 0.36541 0.39537 Eigenvalues --- 0.41626 0.43212 0.44890 0.45630 0.45818 Eigenvalues --- 0.45963 0.45968 0.45972 0.45973 0.45974 Eigenvalues --- 0.45995 0.46025 0.47899 0.48250 0.50825 Eigenvalues --- 0.51243 0.51327 0.51366 0.51471 0.51534 Eigenvalues --- 0.53487 0.54075 0.54143 0.54645 0.55072 Eigenvalues --- 0.55207 0.56049 0.56302 0.56800 0.58256 Eigenvalues --- 0.58368 0.58547 0.91494 0.91504 0.91546 Eigenvalues --- 0.93015 0.96326 0.97014 0.97477 0.97884 Eigenvalues --- 2.07634 2.25587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 RFO step: Lambda=-1.44462064D-03. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -9.31D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2762157132D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 1.05D-02 Info= 0 Equed=N FErr= 1.83D-14 BErr= 0.00D+00 Old DIIS coefficients: 3.05420 -2.05420 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.24200249 RMS(Int)= 0.01142583 Iteration 2 RMS(Cart)= 0.03732885 RMS(Int)= 0.00030478 Iteration 3 RMS(Cart)= 0.00046043 RMS(Int)= 0.00022797 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00022797 ITry= 1 IFail=0 DXMaxC= 1.39D+00 DCOld= 1.00D+10 DXMaxT= 1.40D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76060 -0.00011 -0.00262 0.00053 -0.00210 2.75850 R2 1.91249 -0.00010 -0.00069 -0.00054 -0.00123 1.91126 R3 2.58309 -0.00122 -0.00209 0.00029 -0.00179 2.58130 R4 2.90711 0.00105 0.00146 -0.00187 -0.00041 2.90671 R5 2.89878 0.00024 0.01201 -0.00434 0.00767 2.90645 R6 2.06243 0.00007 0.00065 -0.00063 0.00002 2.06245 R7 2.33619 0.00198 0.00066 0.00133 0.00199 2.33817 R8 2.54337 0.00030 -0.00835 0.00330 -0.00505 2.53832 R9 3.50051 0.00015 0.00303 -0.00435 -0.00132 3.49919 R10 2.06729 -0.00010 0.00026 -0.00035 -0.00010 2.06719 R11 2.06701 -0.00021 0.00126 -0.00079 0.00047 2.06749 R12 4.40481 -0.00166 -0.00347 -0.00935 -0.01283 4.39198 R13 2.76693 -0.00044 -0.00402 0.00109 -0.00293 2.76400 R14 1.91193 -0.00026 0.00007 -0.00091 -0.00084 1.91109 R15 2.57969 -0.00072 0.00027 0.00041 0.00068 2.58037 R16 2.91225 0.00110 0.00181 0.00215 0.00396 2.91621 R17 2.90245 -0.00093 0.00156 0.00126 0.00282 2.90527 R18 2.05874 0.00069 -0.00034 0.00123 0.00088 2.05963 R19 2.32955 -0.00127 0.00271 -0.00269 0.00003 2.32957 R20 2.55504 0.00435 -0.00242 0.00379 0.00137 2.55641 R21 3.50747 -0.00040 0.00279 -0.00284 -0.00005 3.50742 R22 2.06811 0.00001 0.00287 -0.00110 0.00177 2.06988 R23 2.06621 0.00008 -0.00168 0.00136 -0.00031 2.06589 R24 4.39743 -0.00120 0.01457 -0.00444 0.01013 4.40756 R25 2.74974 -0.00011 0.00184 -0.00086 0.00098 2.75072 R26 1.91225 -0.00017 -0.00008 -0.00087 -0.00095 1.91130 R27 2.58909 -0.00046 0.00037 0.00066 0.00102 2.59011 R28 2.91174 0.00025 -0.00089 0.00151 0.00062 2.91237 R29 2.93660 0.00066 -0.00232 0.00412 0.00180 2.93840 R30 2.06889 -0.00026 0.00171 -0.00104 0.00067 2.06956 R31 2.33610 0.00005 0.00083 0.00013 0.00096 2.33706 R32 2.54076 0.00048 -0.00354 0.00019 -0.00335 2.53741 R33 2.82339 -0.00005 0.00027 0.00043 0.00070 2.82408 R34 2.07330 -0.00008 0.00024 -0.00062 -0.00038 2.07292 R35 2.07012 0.00002 0.00043 0.00018 0.00061 2.07073 R36 2.61674 -0.00000 -0.00086 0.00007 -0.00081 2.61593 R37 2.59130 0.00027 0.00058 0.00028 0.00088 2.59218 R38 2.55351 -0.00005 0.00042 -0.00045 -0.00005 2.55346 R39 1.91294 -0.00013 -0.00020 -0.00056 -0.00075 1.91219 R40 2.61043 0.00020 0.00076 0.00034 0.00111 2.61154 R41 2.04116 -0.00001 0.00012 -0.00002 0.00010 2.04126 R42 2.50534 0.00007 -0.00076 0.00022 -0.00054 2.50480 R43 2.04031 -0.00000 -0.00001 -0.00002 -0.00003 2.04029 R44 4.01472 -0.00018 0.00292 -0.00267 0.00024 4.01496 R45 2.74302 0.00029 0.00323 -0.00120 0.00203 2.74505 R46 1.92776 -0.00054 0.00181 -0.00143 0.00038 1.92813 R47 2.58516 -0.00053 0.00281 0.00014 0.00296 2.58811 R48 2.91864 -0.00026 0.00522 -0.00522 -0.00000 2.91864 R49 2.92626 0.00087 0.00043 0.00120 0.00163 2.92789 R50 2.06855 -0.00016 0.00115 -0.00076 0.00039 2.06893 R51 2.32706 0.00035 0.00095 0.00019 0.00113 2.32819 R52 2.55070 0.00032 -0.00085 -0.00054 -0.00140 2.54930 R53 2.82354 -0.00006 -0.00182 0.00038 -0.00143 2.82210 R54 2.07171 -0.00037 0.00079 -0.00105 -0.00026 2.07145 R55 2.06862 0.00000 -0.00063 -0.00035 -0.00099 2.06763 R56 2.61870 0.00018 -0.00306 0.00179 -0.00139 2.61732 R57 2.59088 -0.00054 0.00247 -0.00203 0.00041 2.59129 R58 2.55478 0.00022 0.00153 -0.00055 0.00096 2.55574 R59 1.91276 -0.00011 -0.00002 -0.00052 -0.00055 1.91221 R60 2.61347 -0.00023 -0.00081 -0.00027 -0.00099 2.61248 R61 2.03910 0.00016 -0.00004 0.00004 -0.00000 2.03909 R62 2.50558 -0.00006 0.00022 0.00042 0.00073 2.50631 R63 2.03959 0.00003 -0.00034 0.00027 -0.00007 2.03953 R64 4.00867 0.00033 0.00736 0.00081 0.00817 4.01685 R65 2.32735 0.00048 -0.00174 0.00128 -0.00046 2.32689 R66 2.87004 0.00012 0.00025 0.00173 0.00198 2.87202 R67 2.07165 -0.00002 -0.00016 -0.00012 -0.00028 2.07137 R68 2.06659 -0.00004 0.00054 -0.00065 -0.00011 2.06648 R69 2.06504 0.00001 0.00017 0.00032 0.00048 2.06552 R70 1.90772 0.00027 -0.00065 0.00092 0.00027 1.90799 R71 1.91343 -0.00023 0.00098 -0.00083 0.00015 1.91358 R72 2.32862 -0.00009 -0.00071 0.00034 -0.00038 2.32824 R73 2.87167 0.00013 -0.00165 0.00228 0.00063 2.87230 R74 2.07144 0.00004 -0.00026 0.00012 -0.00014 2.07130 R75 2.06685 -0.00001 0.00035 -0.00062 -0.00026 2.06659 R76 2.06510 -0.00002 0.00026 0.00019 0.00044 2.06555 R77 1.91939 0.00083 0.00138 -0.00190 -0.00051 1.91888 R78 1.91202 0.00019 -0.00072 0.00024 -0.00048 1.91154 R79 2.32437 0.00046 -0.00111 0.00088 -0.00023 2.32414 R80 2.86518 0.00016 -0.00213 0.00268 0.00055 2.86573 R81 2.07144 0.00001 -0.00020 0.00006 -0.00014 2.07130 R82 2.06644 -0.00005 0.00019 -0.00064 -0.00045 2.06599 R83 2.06470 -0.00004 0.00021 0.00011 0.00031 2.06501 R84 1.90997 -0.00006 0.00024 -0.00016 0.00009 1.91005 R85 1.91161 -0.00007 0.00063 -0.00033 0.00030 1.91191 R86 2.32962 -0.00022 -0.00021 0.00024 0.00004 2.32966 R87 2.86897 0.00014 -0.00087 0.00196 0.00109 2.87006 R88 2.07166 0.00003 -0.00072 -0.00014 -0.00086 2.07080 R89 2.06411 0.00013 0.00136 -0.00093 0.00044 2.06454 R90 2.06612 0.00012 0.00031 0.00085 0.00116 2.06727 R91 1.90755 0.00035 -0.00080 0.00122 0.00042 1.90797 R92 1.91076 -0.00017 0.00034 -0.00054 -0.00020 1.91056 A1 2.04124 0.00015 -0.00425 0.00024 -0.00439 2.03684 A2 2.15037 -0.00020 0.00884 -0.00095 0.00752 2.15790 A3 2.07900 0.00007 0.00128 0.00148 0.00239 2.08139 A4 1.87926 0.00009 -0.00256 0.00640 0.00378 1.88303 A5 1.93741 -0.00019 -0.00183 0.00103 -0.00083 1.93658 A6 1.84781 0.00018 0.00160 0.00173 0.00332 1.85113 A7 1.93351 -0.00014 -0.01037 -0.00146 -0.01184 1.92168 A8 1.94006 0.00005 0.01064 -0.00510 0.00553 1.94559 A9 1.92372 0.00001 0.00306 -0.00228 0.00080 1.92452 A10 2.09912 0.00220 -0.00537 0.00520 -0.00055 2.09857 A11 2.03973 -0.00184 0.01675 -0.01052 0.00586 2.04558 A12 2.14388 -0.00038 -0.01001 0.00302 -0.00737 2.13651 A13 1.94195 0.00233 0.00502 -0.00073 0.00426 1.94621 A14 1.89323 0.00051 0.00020 0.00180 0.00195 1.89518 A15 1.90345 -0.00191 -0.00603 -0.00385 -0.00989 1.89356 A16 1.91499 -0.00088 0.00423 0.00370 0.00789 1.92288 A17 1.91993 -0.00045 0.00013 -0.00283 -0.00269 1.91724 A18 1.88932 0.00036 -0.00382 0.00201 -0.00181 1.88750 A19 1.84566 -0.00911 0.02455 -0.02530 -0.00075 1.84492 A20 2.05762 0.00021 -0.00190 0.00189 -0.00018 2.05744 A21 2.15043 -0.00005 0.00019 -0.00091 -0.00089 2.14954 A22 2.07513 -0.00015 0.00190 -0.00095 0.00077 2.07590 A23 1.89639 0.00011 0.00853 0.00023 0.00870 1.90508 A24 1.93239 0.00069 -0.00561 -0.00037 -0.00597 1.92642 A25 1.84623 -0.00014 -0.00578 0.00426 -0.00158 1.84465 A26 2.01461 -0.00159 -0.01280 0.00581 -0.00695 2.00766 A27 1.84733 0.00106 0.01021 -0.00309 0.00712 1.85444 A28 1.91776 -0.00002 0.00659 -0.00699 -0.00038 1.91738 A29 2.11192 -0.00071 0.01358 -0.00750 0.00421 2.11612 A30 2.02441 0.00069 -0.00597 0.00763 -0.00021 2.02419 A31 2.14481 0.00000 0.00582 -0.00610 -0.00216 2.14265 A32 1.94841 0.00051 0.01251 -0.00178 0.01074 1.95915 A33 1.87373 0.00192 -0.00054 0.00059 0.00001 1.87374 A34 1.93200 -0.00237 -0.01396 0.00069 -0.01336 1.91864 A35 1.92414 -0.00126 -0.00332 -0.00473 -0.00804 1.91610 A36 1.91019 0.00106 0.00915 0.00511 0.01432 1.92451 A37 1.87370 0.00011 -0.00477 0.00000 -0.00483 1.86887 A38 1.78273 -0.00490 -0.00617 -0.00070 -0.00688 1.77586 A39 2.07070 0.00015 0.00141 -0.00081 0.00060 2.07130 A40 2.10507 -0.00005 0.00059 -0.00079 -0.00020 2.10487 A41 2.07948 -0.00009 -0.00107 -0.00032 -0.00139 2.07809 A42 1.97001 -0.00025 -0.00035 -0.00040 -0.00075 1.96926 A43 1.89574 -0.00029 -0.00064 -0.00244 -0.00308 1.89266 A44 1.90639 0.00001 0.00321 -0.00478 -0.00158 1.90481 A45 1.94358 0.00079 -0.00402 0.00809 0.00406 1.94764 A46 1.83124 -0.00010 -0.00043 0.00108 0.00064 1.83188 A47 1.91569 -0.00016 0.00253 -0.00173 0.00080 1.91649 A48 2.09363 0.00006 -0.00529 0.00136 -0.00406 2.08957 A49 2.03180 0.00004 0.00434 -0.00086 0.00335 2.03515 A50 2.15608 -0.00009 0.00312 -0.00156 0.00144 2.15752 A51 1.99935 0.00115 0.00261 0.00782 0.01042 2.00977 A52 1.87599 -0.00040 0.00125 -0.00496 -0.00370 1.87229 A53 1.90235 -0.00021 -0.00350 0.00237 -0.00116 1.90119 A54 1.93138 -0.00059 0.00384 -0.00914 -0.00529 1.92609 A55 1.88101 -0.00013 -0.00327 0.00434 0.00104 1.88205 A56 1.86961 0.00014 -0.00125 -0.00079 -0.00205 1.86756 A57 2.16693 -0.00011 0.00075 -0.00066 0.00000 2.16694 A58 2.28556 0.00019 0.00055 0.00067 0.00114 2.28670 A59 1.82994 -0.00007 -0.00074 0.00017 -0.00061 1.82933 A60 1.89503 0.00011 0.00023 0.00023 0.00047 1.89550 A61 2.20478 -0.00006 -0.00028 -0.00009 -0.00037 2.20441 A62 2.18330 -0.00005 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-0.01326 -2.92029 D105 0.28269 -0.00004 -0.03186 -0.00355 -0.03540 0.24728 D106 -3.09740 0.00013 -0.00789 -0.00177 -0.00965 -3.10705 D107 0.05638 -0.00004 -0.00789 -0.00341 -0.01129 0.04509 D108 0.00659 0.00025 0.00507 0.00261 0.00767 0.01426 D109 -3.12281 0.00007 0.00508 0.00097 0.00603 -3.11678 D110 3.09365 -0.00009 0.01417 -0.00106 0.01312 3.10677 D111 -0.03837 0.00006 -0.00385 0.00545 0.00161 -0.03676 D112 -0.00675 -0.00021 -0.00004 -0.00581 -0.00584 -0.01258 D113 -3.13877 -0.00006 -0.01806 0.00070 -0.01735 3.12707 D114 -0.00416 -0.00021 -0.00858 0.00164 -0.00695 -0.01111 D115 -3.13952 -0.00016 0.00197 -0.00319 -0.00122 -3.14074 D116 3.12543 -0.00004 -0.00859 0.00326 -0.00534 3.12009 D117 -0.00992 0.00002 0.00196 -0.00157 0.00039 -0.00954 D118 0.00441 0.00009 -0.00505 0.00689 0.00183 0.00624 D119 -2.93267 0.00019 -0.02301 0.00782 -0.01516 -2.94783 D120 3.13730 -0.00005 0.01134 0.00096 0.01230 -3.13359 D121 0.20022 0.00006 -0.00662 0.00189 -0.00469 0.19552 D122 -0.00010 0.00008 0.00832 -0.00516 0.00316 0.00306 D123 2.92718 0.00002 0.02679 -0.00621 0.02059 2.94777 D124 3.13508 0.00002 -0.00251 -0.00021 -0.00272 3.13236 D125 -0.22082 -0.00004 0.01595 -0.00125 0.01471 -0.20611 D126 -0.36297 -0.00228 -0.04924 -0.01910 -0.06839 -0.43136 D127 -2.77027 0.00177 -0.08054 -0.00999 -0.09042 -2.86069 D128 1.50041 -0.00078 -0.04547 -0.01861 -0.06410 1.43631 D129 3.02863 -0.00218 -0.07055 -0.01800 -0.08863 2.94001 D130 0.62133 0.00187 -0.10185 -0.00889 -0.11065 0.51068 D131 -1.39118 -0.00067 -0.06677 -0.01751 -0.08434 -1.47551 D132 1.66437 0.00025 -0.06318 -0.01474 -0.07808 1.58629 D133 -0.49409 -0.00010 -0.06358 -0.02009 -0.08382 -0.57791 D134 -2.58640 -0.00000 -0.05908 -0.02083 -0.08007 -2.66647 D135 -1.63927 -0.00008 -0.13327 -0.02143 -0.15455 -1.79383 D136 2.48545 -0.00042 -0.13366 -0.02679 -0.16028 2.32516 D137 0.39314 -0.00033 -0.12916 -0.02753 -0.15654 0.23660 D138 0.07720 0.00002 0.02251 -0.00190 0.02068 0.09788 D139 -3.09039 0.00023 0.02177 0.01474 0.03665 -3.05374 D140 3.05621 -0.00022 -0.04880 -0.00796 -0.05690 2.99931 D141 -0.11138 -0.00001 -0.04954 0.00869 -0.04093 -0.15231 D142 3.03854 -0.00024 0.06066 0.03537 0.09600 3.13454 D143 -0.12425 -0.00027 0.11146 0.00897 0.12046 -0.00379 D144 -1.06317 0.00038 0.05768 0.04442 0.10207 -0.96110 D145 2.05722 0.00034 0.10848 0.01802 0.12653 2.18375 D146 0.98319 0.00021 0.06212 0.04135 0.10345 1.08664 D147 -2.17960 0.00018 0.11292 0.01496 0.12791 -2.05169 D148 -1.07434 0.00004 -0.00296 0.01392 0.01096 -1.06337 D149 1.03065 -0.00008 -0.00527 0.01494 0.00967 1.04032 D150 3.05195 -0.00007 -0.00526 0.01349 0.00824 3.06019 D151 2.98576 0.00034 -0.00825 0.01733 0.00908 2.99483 D152 -1.19244 0.00021 -0.01057 0.01835 0.00778 -1.18466 D153 0.82885 0.00022 -0.01055 0.01691 0.00636 0.83521 D154 0.99286 0.00009 -0.01309 0.01737 0.00428 0.99714 D155 3.09785 -0.00003 -0.01541 0.01839 0.00298 3.10083 D156 -1.16404 -0.00002 -0.01539 0.01695 0.00156 -1.16248 D157 0.10085 -0.00025 -0.02459 0.00231 -0.02225 0.07860 D158 3.09661 -0.00002 -0.03208 0.00721 -0.02483 3.07178 D159 -3.06284 -0.00030 0.02857 -0.02529 0.00324 -3.05960 D160 -0.06707 -0.00007 0.02108 -0.02039 0.00066 -0.06641 D161 -1.23083 -0.00057 -0.09197 -0.01226 -0.10427 -1.33510 D162 1.86879 -0.00051 -0.09331 -0.01061 -0.10388 1.76491 D163 2.93664 -0.00034 -0.08864 -0.01330 -0.10199 2.83465 D164 -0.24693 -0.00028 -0.08999 -0.01166 -0.10160 -0.34854 D165 0.88845 -0.00006 -0.09001 -0.01187 -0.10192 0.78652 D166 -2.29512 -0.00000 -0.09135 -0.01023 -0.10153 -2.39666 D167 3.11398 -0.00030 0.00583 -0.01484 -0.00904 3.10494 D168 -0.04915 -0.00006 -0.00523 -0.00284 -0.00797 -0.05712 D169 0.00524 -0.00034 0.00708 -0.01616 -0.00919 -0.00395 D170 3.12529 -0.00010 -0.00398 -0.00416 -0.00811 3.11718 D171 -3.11256 0.00037 -0.00945 0.02176 0.01231 -3.10025 D172 0.00378 -0.00008 0.00898 -0.00441 0.00478 0.00855 D173 -0.00678 0.00042 -0.01042 0.02309 0.01276 0.00598 D174 3.10955 -0.00003 0.00801 -0.00308 0.00522 3.11478 D175 -0.00182 0.00014 -0.00117 0.00339 0.00230 0.00048 D176 3.13287 0.00032 -0.01321 0.01327 0.00038 3.13325 D177 -3.12223 -0.00010 0.00974 -0.00842 0.00128 -3.12095 D178 0.01247 0.00009 -0.00230 0.00147 -0.00065 0.01182 D179 0.00583 -0.00035 0.00992 -0.02150 -0.01163 -0.00580 D180 3.06570 -0.00027 0.05155 -0.01815 0.03436 3.10006 D181 -3.11235 0.00007 -0.00710 0.00277 -0.00456 -3.11691 D182 -0.05247 0.00015 0.03454 0.00612 0.04143 -0.01105 D183 -0.00239 0.00013 -0.00526 0.01087 0.00559 0.00320 D184 -3.05847 0.00022 -0.05266 0.00822 -0.04347 -3.10195 D185 -3.13687 -0.00006 0.00715 0.00068 0.00757 -3.12930 D186 0.09023 0.00003 -0.04026 -0.00197 -0.04149 0.04873 D187 1.24841 0.00186 0.10056 0.05617 0.15672 1.40513 D188 -2.60072 -0.00179 0.12381 0.05212 0.17588 -2.42485 D189 -0.71308 0.00033 0.09081 0.05633 0.14717 -0.56591 D190 -1.99356 0.00187 0.15376 0.06001 0.21379 -1.77977 D191 0.44049 -0.00178 0.17701 0.05596 0.23294 0.67344 D192 2.32813 0.00035 0.14402 0.06017 0.20424 2.53237 D193 -1.76409 -0.00007 -0.04544 -0.01039 -0.05584 -1.81992 D194 0.34326 -0.00006 -0.04214 -0.01063 -0.05278 0.29048 D195 2.47120 -0.00005 -0.04187 -0.01050 -0.05237 2.41883 D196 1.36955 -0.00006 -0.05057 -0.00697 -0.05754 1.31201 D197 -2.80629 -0.00006 -0.04728 -0.00721 -0.05448 -2.86077 D198 -0.67835 -0.00004 -0.04700 -0.00708 -0.05408 -0.73243 D199 -1.75512 -0.00009 -0.05484 -0.00754 -0.06238 -1.81750 D200 0.35096 -0.00002 -0.05325 -0.00623 -0.05949 0.29147 D201 2.47955 -0.00004 -0.05108 -0.00729 -0.05837 2.42118 D202 1.36532 -0.00012 -0.05173 -0.01255 -0.06428 1.30104 D203 -2.81178 -0.00005 -0.05014 -0.01124 -0.06139 -2.87317 D204 -0.68319 -0.00007 -0.04797 -0.01230 -0.06027 -0.74346 D205 -1.71548 -0.00006 -0.04482 -0.00758 -0.05241 -1.76788 D206 0.38897 -0.00004 -0.04299 -0.00728 -0.05028 0.33869 D207 2.51817 -0.00004 -0.04174 -0.00775 -0.04949 2.46868 D208 1.38598 -0.00008 -0.04452 -0.01083 -0.05535 1.33063 D209 -2.79276 -0.00006 -0.04269 -0.01053 -0.05322 -2.84598 D210 -0.66356 -0.00006 -0.04143 -0.01100 -0.05243 -0.71600 D211 -1.82026 -0.00019 -0.06830 -0.01710 -0.08537 -1.90563 D212 0.28666 -0.00016 -0.06227 -0.01731 -0.07955 0.20711 D213 2.41965 -0.00010 -0.06178 -0.01617 -0.07795 2.34171 D214 1.29540 -0.00000 -0.06875 -0.00061 -0.06938 1.22603 D215 -2.88086 0.00003 -0.06271 -0.00083 -0.06356 -2.94442 D216 -0.74787 0.00009 -0.06223 0.00031 -0.06196 -0.80982 Item Value Threshold Converged? Maximum Force 0.009106 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 1.394266 0.001800 NO RMS Displacement 0.261373 0.001200 NO Predicted change in Energy=-1.253633D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:47:22 2025, MaxMem= 4026531840 cpu: 2.7 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.581333 4.835851 -0.672289 2 6 0 2.330650 4.510372 -1.351027 3 6 0 1.688767 5.828423 -1.816507 4 8 0 1.382456 6.697892 -0.991204 5 6 0 1.373346 3.759520 -0.410118 6 16 0 -0.176187 3.247765 -1.285229 7 1 0 3.529896 5.517658 0.072970 8 1 0 2.602372 3.877450 -2.197627 9 1 0 1.891073 2.880734 -0.014723 10 1 0 1.126280 4.415913 0.429576 11 7 0 -1.208030 9.222723 0.569833 12 6 0 -1.476376 8.092772 1.458953 13 6 0 -0.343677 7.989015 2.501868 14 8 0 -0.541234 8.255658 3.689117 15 6 0 -1.726234 6.815393 0.640735 16 16 0 -2.166277 5.367353 1.715185 17 1 0 -0.329935 9.231693 0.068228 18 1 0 -2.376657 8.360206 2.012010 19 1 0 -2.548153 7.026493 -0.051826 20 1 0 -0.846821 6.583425 0.034137 21 7 0 -3.220472 -3.972826 1.847940 22 6 0 -3.480797 -2.542022 1.785841 23 6 0 -4.061438 -2.098203 0.428988 24 8 0 -4.804877 -1.111448 0.373412 25 6 0 -2.162615 -1.787345 2.118518 26 6 0 -2.251682 -0.296759 2.058720 27 7 0 -2.938927 0.478243 2.977051 28 6 0 -1.748688 0.599433 1.150174 29 6 0 -2.850573 1.772906 2.600392 30 7 0 -2.130586 1.882599 1.492923 31 1 0 -2.284547 -4.286750 2.068077 32 1 0 -4.251124 -2.285028 2.520641 33 1 0 -1.845263 -2.110881 3.117463 34 1 0 -1.383927 -2.105444 1.416240 35 1 0 -3.421698 0.143822 3.801072 36 1 0 -1.139659 0.411839 0.277991 37 1 0 -3.300877 2.588187 3.146504 38 7 0 -7.271346 0.564690 -0.241734 39 6 0 -7.602461 1.005185 -1.585768 40 6 0 -8.603993 0.102128 -2.338654 41 8 0 -8.954927 0.393924 -3.483026 42 6 0 -6.328764 1.164309 -2.453486 43 6 0 -5.361077 2.173994 -1.929711 44 7 0 -5.515436 3.545829 -2.041664 45 6 0 -4.196794 2.009342 -1.224254 46 6 0 -4.478375 4.149285 -1.417613 47 7 0 -3.657370 3.241848 -0.906203 48 1 0 -6.469758 -0.055262 -0.122665 49 1 0 -8.105156 1.973021 -1.489594 50 1 0 -5.812600 0.198790 -2.507557 51 1 0 -6.654191 1.413993 -3.467838 52 1 0 -6.264016 4.026744 -2.523624 53 1 0 -3.737695 1.085570 -0.907704 54 1 0 -4.354018 5.220055 -1.364587 55 30 0 -1.898943 3.581762 0.238640 56 6 0 4.804264 4.386925 -1.083103 57 8 0 4.949794 3.609347 -2.026703 58 6 0 5.988653 4.926635 -0.298402 59 1 0 6.495931 5.691169 -0.898101 60 1 0 5.708029 5.369398 0.661301 61 1 0 6.699735 4.114199 -0.128056 62 7 0 1.564751 6.016997 -3.140628 63 1 0 1.829874 5.310453 -3.811393 64 1 0 1.179960 6.886646 -3.488558 65 6 0 -2.095678 10.240156 0.366301 66 8 0 -3.195198 10.291426 0.919820 67 6 0 -1.623285 11.336507 -0.574512 68 1 0 -1.338988 12.213764 0.017937 69 1 0 -0.768457 11.043906 -1.190624 70 1 0 -2.452931 11.629142 -1.223194 71 7 0 0.867075 7.617093 2.026677 72 1 0 1.025148 7.274189 1.084062 73 1 0 1.630236 7.543319 2.686501 74 6 0 -4.256103 -4.868153 1.914896 75 8 0 -5.424470 -4.500691 1.803086 76 6 0 -3.867090 -6.325086 2.075285 77 1 0 -3.946546 -6.824855 1.103009 78 1 0 -2.849192 -6.461253 2.450237 79 1 0 -4.573542 -6.806840 2.755694 80 7 0 -3.673095 -2.798048 -0.649137 81 1 0 -3.124236 -3.641340 -0.553022 82 1 0 -4.050560 -2.564686 -1.558356 83 6 0 -7.814071 1.162297 0.864629 84 8 0 -8.683993 2.033004 0.794601 85 6 0 -7.277518 0.666650 2.196210 86 1 0 -8.056547 0.082408 2.698802 87 1 0 -6.384419 0.046433 2.089994 88 1 0 -7.059341 1.531677 2.829349 89 7 0 -9.049555 -0.983371 -1.673030 90 1 0 -8.787319 -1.142610 -0.711119 91 1 0 -9.752233 -1.573535 -2.097441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0630218 0.0273811 0.0229087 Leave Link 202 at Sat Jan 4 23:47:22 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7494.3908187295 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6944 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.66D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 467 GePol: Fraction of low-weight points (<1% of avg) = 6.73% GePol: Cavity surface area = 878.903 Ang**2 GePol: Cavity volume = 980.289 Ang**3 Leave Link 301 at Sat Jan 4 23:47:22 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26582 LenP2D= 81220. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.08D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 781 778 781 781 781 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:47:23 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:47:23 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.025203 -0.029909 -0.039429 Rot= 0.999999 -0.001371 -0.000317 -0.000225 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39378052630 Leave Link 401 at Sat Jan 4 23:47:26 2025, MaxMem= 4026531840 cpu: 65.9 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 144657408. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 6927. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 3997 1093. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 6927. Iteration 1 A^-1*A deviation from orthogonality is 7.89D-14 for 6077 6059. E= -3298.36016552771 DIIS: error= 9.35D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.36016552771 IErMin= 1 ErrMin= 9.35D-03 ErrMax= 9.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-01 BMatP= 1.79D-01 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.35D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 GapD= 0.758 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.32D-04 MaxDP=6.93D-02 OVMax= 8.64D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.31D-04 CP: 9.97D-01 E= -3298.67669867798 Delta-E= -0.316533150270 Rises=F Damp=F DIIS: error= 2.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.67669867798 IErMin= 2 ErrMin= 2.42D-03 ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-03 BMatP= 1.79D-01 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 Coeff-Com: -0.492D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.480D-01 0.105D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=2.04D-02 DE=-3.17D-01 OVMax= 2.06D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-04 CP: 9.96D-01 1.07D+00 E= -3298.67544066462 Delta-E= 0.001258013366 Rises=F Damp=F DIIS: error= 4.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.67669867798 IErMin= 2 ErrMin= 2.42D-03 ErrMax= 4.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-03 BMatP= 4.04D-03 IDIUse=3 WtCom= 1.31D-01 WtEn= 8.69D-01 Coeff-Com: -0.486D-01 0.660D+00 0.388D+00 Coeff-En: 0.000D+00 0.567D+00 0.433D+00 Coeff: -0.637D-02 0.579D+00 0.427D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=1.67D-02 DE= 1.26D-03 OVMax= 1.99D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.79D-05 CP: 9.96D-01 1.09D+00 3.43D-01 E= -3298.68141817805 Delta-E= -0.005977513434 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68141817805 IErMin= 4 ErrMin= 1.42D-03 ErrMax= 1.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-04 BMatP= 4.04D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: -0.150D-01 0.160D+00 0.268D+00 0.587D+00 Coeff-En: 0.000D+00 0.000D+00 0.113D+00 0.887D+00 Coeff: -0.148D-01 0.158D+00 0.266D+00 0.591D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=4.54D-03 DE=-5.98D-03 OVMax= 6.05D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.62D-05 CP: 9.96D-01 1.09D+00 5.13D-01 7.04D-01 E= -3298.68214181214 Delta-E= -0.000723634093 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68214181214 IErMin= 5 ErrMin= 2.09D-04 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-05 BMatP= 9.59D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: -0.378D-02 0.279D-01 0.112D+00 0.331D+00 0.534D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.378D-02 0.278D-01 0.111D+00 0.330D+00 0.535D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=7.91D-06 MaxDP=1.09D-03 DE=-7.24D-04 OVMax= 1.23D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.06D-06 CP: 9.96D-01 1.09D+00 5.07D-01 7.66D-01 7.07D-01 E= -3298.68217845895 Delta-E= -0.000036646803 Rises=F Damp=F DIIS: error= 4.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68217845895 IErMin= 6 ErrMin= 4.59D-05 ErrMax= 4.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 4.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-03-0.117D-01 0.890D-02 0.557D-01 0.227D+00 0.720D+00 Coeff: 0.392D-03-0.117D-01 0.890D-02 0.557D-01 0.227D+00 0.720D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=2.30D-04 DE=-3.66D-05 OVMax= 2.45D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.47D-06 CP: 9.96D-01 1.09D+00 5.12D-01 7.79D-01 7.48D-01 CP: 7.67D-01 E= -3298.68218043389 Delta-E= -0.000001974940 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68218043389 IErMin= 7 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-07 BMatP= 2.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-03-0.822D-02-0.208D-02 0.997D-02 0.924D-01 0.393D+00 Coeff-Com: 0.514D+00 Coeff: 0.450D-03-0.822D-02-0.208D-02 0.997D-02 0.924D-01 0.393D+00 Coeff: 0.514D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=7.51D-07 MaxDP=7.06D-05 DE=-1.97D-06 OVMax= 8.81D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.23D-07 CP: 9.96D-01 1.09D+00 5.12D-01 7.80D-01 7.58D-01 CP: 8.12D-01 6.93D-01 E= -3298.68218072123 Delta-E= -0.000000287337 Rises=F Damp=F DIIS: error= 5.40D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68218072123 IErMin= 8 ErrMin= 5.40D-06 ErrMax= 5.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 3.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-03-0.314D-02-0.189D-02 0.221D-04 0.267D-01 0.136D+00 Coeff-Com: 0.269D+00 0.573D+00 Coeff: 0.197D-03-0.314D-02-0.189D-02 0.221D-04 0.267D-01 0.136D+00 Coeff: 0.269D+00 0.573D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=3.18D-05 DE=-2.87D-07 OVMax= 4.61D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 9.96D-01 1.09D+00 5.12D-01 7.81D-01 7.62D-01 CP: 8.19D-01 7.32D-01 8.06D-01 E= -3298.68218073986 Delta-E= -0.000000018637 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68218073986 IErMin= 9 ErrMin= 2.58D-06 ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-09 BMatP= 2.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-04-0.127D-03-0.715D-03-0.216D-02-0.367D-02-0.226D-02 Coeff-Com: 0.533D-01 0.363D+00 0.593D+00 Coeff: 0.233D-04-0.127D-03-0.715D-03-0.216D-02-0.367D-02-0.226D-02 Coeff: 0.533D-01 0.363D+00 0.593D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.44D-05 DE=-1.86D-08 OVMax= 1.73D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.78D-08 CP: 9.96D-01 1.09D+00 5.12D-01 7.81D-01 7.63D-01 CP: 8.24D-01 7.53D-01 9.05D-01 7.06D-01 E= -3298.68218074615 Delta-E= -0.000000006292 Rises=F Damp=F DIIS: error= 4.66D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68218074615 IErMin=10 ErrMin= 4.66D-07 ErrMax= 4.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-10 BMatP= 7.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-05 0.203D-03-0.193D-03-0.105D-02-0.405D-02-0.124D-01 Coeff-Com: 0.318D-02 0.127D+00 0.285D+00 0.602D+00 Coeff: -0.504D-05 0.203D-03-0.193D-03-0.105D-02-0.405D-02-0.124D-01 Coeff: 0.318D-02 0.127D+00 0.285D+00 0.602D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=2.82D-06 DE=-6.29D-09 OVMax= 3.75D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 9.96D-01 1.09D+00 5.12D-01 7.81D-01 7.63D-01 CP: 8.24D-01 7.61D-01 9.18D-01 7.44D-01 7.26D-01 E= -3298.68218074663 Delta-E= -0.000000000471 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.68218074663 IErMin=11 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-11 BMatP= 3.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-05 0.131D-03-0.423D-04-0.404D-03-0.203D-02-0.704D-02 Coeff-Com: -0.328D-02 0.380D-01 0.107D+00 0.356D+00 0.512D+00 Coeff: -0.516D-05 0.131D-03-0.423D-04-0.404D-03-0.203D-02-0.704D-02 Coeff: -0.328D-02 0.380D-01 0.107D+00 0.356D+00 0.512D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=8.98D-07 DE=-4.71D-10 OVMax= 1.31D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.34D-09 CP: 9.96D-01 1.09D+00 5.12D-01 7.81D-01 7.63D-01 CP: 8.24D-01 7.61D-01 9.25D-01 7.47D-01 7.49D-01 CP: 6.95D-01 E= -3298.68218074648 Delta-E= 0.000000000147 Rises=F Damp=F DIIS: error= 5.75D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3298.68218074663 IErMin=12 ErrMin= 5.75D-08 ErrMax= 5.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-12 BMatP= 7.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-05 0.392D-04 0.220D-05-0.714D-04-0.502D-03-0.191D-02 Coeff-Com: -0.200D-02 0.287D-02 0.178D-01 0.101D+00 0.246D+00 0.637D+00 Coeff: -0.190D-05 0.392D-04 0.220D-05-0.714D-04-0.502D-03-0.191D-02 Coeff: -0.200D-02 0.287D-02 0.178D-01 0.101D+00 0.246D+00 0.637D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.34D-09 MaxDP=3.35D-07 DE= 1.47D-10 OVMax= 4.63D-07 Error on total polarization charges = 0.01290 SCF Done: E(RB3LYP) = -3298.68218075 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0283 KE= 3.207755725566D+03 PE=-2.275812860914D+04 EE= 8.757299884100D+03 Leave Link 502 at Sat Jan 4 23:48:52 2025, MaxMem= 4026531840 cpu: 1933.0 elap: 85.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:48:52 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= 42778 NPrTT= 267116 LenC2= 26582 LenP2D= 81220. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 321 Leave Link 701 at Sat Jan 4 23:48:55 2025, MaxMem= 4026531840 cpu: 73.2 elap: 3.1 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:48:55 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:49:07 2025, MaxMem= 4026531840 cpu: 290.9 elap: 12.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.12443918D+00-8.41562215D+00-1.12989008D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000006399 0.000316470 -0.000715668 2 6 -0.001117989 -0.000947856 0.000100960 3 6 0.005423692 0.002692498 0.002621948 4 8 -0.002673429 0.002209734 0.003936902 5 6 -0.000378716 0.000722749 0.000755508 6 16 0.000416204 -0.001245463 -0.000401159 7 1 0.000071012 0.000286924 0.000271580 8 1 -0.000571935 0.000014317 -0.000411832 9 1 0.000087379 -0.000133528 -0.000427751 10 1 -0.000143676 -0.000429767 -0.000021545 11 7 -0.000336326 0.001237025 -0.000350654 12 6 0.000319132 0.002341035 0.000100449 13 6 -0.005120001 -0.003917191 0.003482887 14 8 0.000760066 0.001347284 -0.002737268 15 6 -0.000379741 -0.000406583 -0.000194704 16 16 0.001358717 0.001209815 -0.001336582 17 1 -0.000186851 0.000055948 -0.000821566 18 1 -0.000054369 -0.000634469 0.000773537 19 1 -0.000125699 0.000057342 0.000782617 20 1 0.000173433 -0.000754823 0.000292104 21 7 -0.001092742 -0.000483260 0.000398124 22 6 0.000616606 0.000128568 0.000008136 23 6 -0.002522017 0.001661271 0.002059364 24 8 -0.000592071 0.000532295 -0.000269730 25 6 0.000261584 -0.000101254 -0.000399910 26 6 -0.000026768 -0.000627731 -0.000076545 27 7 -0.000510686 0.000182478 -0.000180810 28 6 0.000005480 -0.000143460 0.000069016 29 6 0.000602568 0.000498432 0.000556497 30 7 0.000152838 -0.001075369 -0.000994278 31 1 0.000350270 -0.000154918 -0.000226989 32 1 0.000287427 0.000173596 -0.000503524 33 1 0.000117861 0.000021565 0.000183863 34 1 -0.000248404 0.000132610 0.000117921 35 1 -0.000263163 -0.000048408 0.000107236 36 1 -0.000339498 -0.000153915 -0.000169142 37 1 -0.000189713 -0.000094273 -0.000003066 38 7 -0.000659210 -0.000605040 -0.000629720 39 6 0.000572466 -0.000584080 -0.000114364 40 6 -0.001441890 0.001006394 -0.000494012 41 8 0.000848179 -0.000263354 -0.000163401 42 6 -0.000208377 0.000724430 -0.000903988 43 6 0.000963392 -0.000704122 -0.000090338 44 7 -0.000053353 0.000205654 0.000128627 45 6 -0.000430205 0.000263378 0.000897875 46 6 0.000121388 -0.000464277 -0.000523600 47 7 0.000238094 0.000404436 -0.000949259 48 1 -0.000824996 0.000163769 0.000761416 49 1 0.000239078 -0.000227432 0.000581635 50 1 -0.000214183 0.000090795 -0.000334248 51 1 0.000304796 -0.000070198 -0.000046186 52 1 -0.000295020 0.000139199 0.000045961 53 1 0.000123991 -0.000176343 0.000338827 54 1 -0.000096094 0.000108683 0.000170130 55 30 -0.000710539 0.000301482 0.001877979 56 6 -0.000585881 0.000747597 0.001277386 57 8 -0.000518951 -0.000590175 -0.000962852 58 6 -0.000165213 0.000043380 0.000128885 59 1 -0.000127502 -0.000059109 -0.000110488 60 1 -0.000057366 -0.000024395 -0.000069304 61 1 -0.000029616 -0.000066099 0.000097283 62 7 0.000021499 -0.001070130 -0.002997876 63 1 -0.000547672 -0.000236736 -0.000138904 64 1 -0.000133914 -0.000320289 0.000343669 65 6 0.001125270 0.000024087 -0.000642147 66 8 -0.000239864 -0.000591401 0.000576964 67 6 0.000408498 -0.000115322 0.000162732 68 1 -0.000082813 0.000046888 -0.000070417 69 1 0.000027500 -0.000046972 0.000082709 70 1 -0.000028776 -0.000083791 -0.000049996 71 7 0.003435646 0.000151897 -0.002286983 72 1 0.000322856 -0.000616946 -0.001676332 73 1 0.000200363 -0.000502000 -0.000029694 74 6 0.000884148 0.000175772 -0.000391535 75 8 -0.000496192 0.000425923 0.000064989 76 6 0.000287001 0.000117801 0.000133095 77 1 -0.000095400 0.000107325 0.000007224 78 1 -0.000006675 -0.000056914 0.000039927 79 1 0.000066624 -0.000004033 0.000100101 80 7 0.001107346 -0.000959601 -0.001428308 81 1 -0.000290765 -0.000093105 -0.000179226 82 1 0.000390595 0.000099884 0.000179491 83 6 0.001704058 0.001432646 0.001092459 84 8 0.000315265 -0.001675876 -0.001052588 85 6 -0.000563005 -0.000438952 -0.000363858 86 1 -0.000153520 -0.000104298 0.000050173 87 1 0.000268126 0.000193699 0.000038417 88 1 0.000422383 -0.000202654 -0.000062513 89 7 0.000362054 0.000115189 0.001049488 90 1 0.000091326 -0.000680946 0.000127819 91 1 0.000080969 0.000074597 0.000030951 ------------------------------------------------------------------- Cartesian Forces: Max 0.005423692 RMS 0.000964260 Leave Link 716 at Sat Jan 4 23:49:07 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 0.018970524 RMS 0.002299099 Search for a local minimum. Step number 25 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22991D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -5.91D-04 DEPred=-1.25D-03 R= 4.71D-01 Trust test= 4.71D-01 RLast= 1.06D+00 DXMaxT set to 1.40D+00 ITU= 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00243 0.00316 0.00344 0.00365 Eigenvalues --- 0.00405 0.00430 0.00442 0.00462 0.00474 Eigenvalues --- 0.00495 0.00514 0.00605 0.00635 0.00650 Eigenvalues --- 0.00660 0.00660 0.00666 0.00829 0.01089 Eigenvalues --- 0.01223 0.01265 0.01279 0.01329 0.01354 Eigenvalues --- 0.01404 0.01411 0.01427 0.01431 0.01452 Eigenvalues --- 0.01465 0.01527 0.01634 0.01753 0.01814 Eigenvalues --- 0.01856 0.02018 0.02093 0.02125 0.02136 Eigenvalues --- 0.02168 0.02181 0.02228 0.02257 0.02331 Eigenvalues --- 0.02352 0.02360 0.02397 0.02435 0.02467 Eigenvalues --- 0.02482 0.02493 0.02512 0.02551 0.02551 Eigenvalues --- 0.02558 0.02725 0.02908 0.03065 0.03694 Eigenvalues --- 0.03889 0.04118 0.04214 0.04328 0.04493 Eigenvalues --- 0.04679 0.04905 0.04925 0.05125 0.05174 Eigenvalues --- 0.05297 0.05371 0.05453 0.05657 0.05872 Eigenvalues --- 0.05951 0.06003 0.06352 0.06391 0.06514 Eigenvalues --- 0.06593 0.06764 0.06895 0.06959 0.06969 Eigenvalues --- 0.06989 0.07035 0.07562 0.07573 0.07577 Eigenvalues --- 0.07623 0.09518 0.09735 0.10459 0.10880 Eigenvalues --- 0.11069 0.11185 0.11776 0.12198 0.12521 Eigenvalues --- 0.13050 0.13085 0.13446 0.13707 0.14569 Eigenvalues --- 0.14940 0.15340 0.15529 0.15750 0.15887 Eigenvalues --- 0.15929 0.15951 0.15969 0.15985 0.15989 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16012 0.16028 0.16062 0.16141 0.16441 Eigenvalues --- 0.16879 0.17183 0.17356 0.17837 0.18178 Eigenvalues --- 0.18865 0.19071 0.19330 0.20637 0.21071 Eigenvalues --- 0.21593 0.21849 0.21987 0.22037 0.22061 Eigenvalues --- 0.22405 0.22629 0.22712 0.22765 0.23108 Eigenvalues --- 0.23451 0.23663 0.23784 0.24247 0.24656 Eigenvalues --- 0.24891 0.24954 0.24973 0.24988 0.24990 Eigenvalues --- 0.24998 0.25003 0.25032 0.25076 0.25095 Eigenvalues --- 0.25143 0.25217 0.25372 0.25432 0.25594 Eigenvalues --- 0.26453 0.28575 0.28882 0.29098 0.29226 Eigenvalues --- 0.29478 0.29547 0.29723 0.30208 0.31162 Eigenvalues --- 0.31528 0.31546 0.31552 0.31599 0.31999 Eigenvalues --- 0.32785 0.33319 0.33385 0.33491 0.34529 Eigenvalues --- 0.34714 0.34766 0.34804 0.34809 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34817 0.35074 0.35341 0.35813 0.35932 Eigenvalues --- 0.35962 0.35969 0.36005 0.36017 0.36030 Eigenvalues --- 0.36042 0.36055 0.36097 0.36111 0.36119 Eigenvalues --- 0.36139 0.36259 0.36452 0.36621 0.39831 Eigenvalues --- 0.41661 0.43361 0.44907 0.45681 0.45828 Eigenvalues --- 0.45963 0.45967 0.45972 0.45973 0.45975 Eigenvalues --- 0.46003 0.46015 0.47904 0.48252 0.50834 Eigenvalues --- 0.51246 0.51327 0.51369 0.51473 0.51544 Eigenvalues --- 0.53287 0.54078 0.54148 0.54648 0.55073 Eigenvalues --- 0.55353 0.56048 0.56305 0.56728 0.58239 Eigenvalues --- 0.58353 0.58559 0.91496 0.91500 0.91560 Eigenvalues --- 0.93016 0.96322 0.97016 0.97450 0.97882 Eigenvalues --- 2.17261 2.25310 RFO step: Lambda=-2.05381778D-03 EMin= 1.10961448D-03 Quartic linear search produced a step of -0.31143. Iteration 1 RMS(Cart)= 0.11315400 RMS(Int)= 0.00170167 Iteration 2 RMS(Cart)= 0.00539847 RMS(Int)= 0.00003791 Iteration 3 RMS(Cart)= 0.00001043 RMS(Int)= 0.00003786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003786 ITry= 1 IFail=0 DXMaxC= 5.95D-01 DCOld= 1.00D+10 DXMaxT= 1.40D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75850 -0.00114 0.00065 -0.00385 -0.00319 2.75531 R2 1.91126 0.00039 0.00038 -0.00055 -0.00016 1.91109 R3 2.58130 -0.00145 0.00056 -0.00417 -0.00361 2.57769 R4 2.90671 0.00081 0.00013 -0.00281 -0.00268 2.90402 R5 2.90645 -0.00119 -0.00239 0.00699 0.00460 2.91105 R6 2.06245 0.00017 -0.00001 0.00085 0.00085 2.06329 R7 2.33817 0.00484 -0.00062 0.00156 0.00094 2.33912 R8 2.53832 0.00260 0.00157 -0.00049 0.00109 2.53940 R9 3.49919 0.00133 0.00041 -0.00111 -0.00070 3.49849 R10 2.06719 -0.00001 0.00003 -0.00002 0.00001 2.06721 R11 2.06749 -0.00024 -0.00015 0.00024 0.00009 2.06758 R12 4.39198 -0.00316 0.00399 -0.00594 -0.00195 4.39004 R13 2.76400 0.00121 0.00091 -0.00175 -0.00083 2.76317 R14 1.91109 0.00025 0.00026 -0.00035 -0.00009 1.91100 R15 2.58037 -0.00135 -0.00021 -0.00099 -0.00120 2.57917 R16 2.91621 -0.00226 -0.00123 0.00204 0.00081 2.91702 R17 2.90527 -0.00286 -0.00088 0.00373 0.00285 2.90812 R18 2.05963 0.00028 -0.00028 0.00177 0.00149 2.06112 R19 2.32957 -0.00247 -0.00001 -0.00151 -0.00152 2.32805 R20 2.55641 0.00521 -0.00043 0.00566 0.00523 2.56164 R21 3.50742 -0.00030 0.00002 -0.00169 -0.00167 3.50574 R22 2.06988 -0.00039 -0.00055 0.00021 -0.00034 2.06954 R23 2.06589 0.00014 0.00010 0.00051 0.00060 2.06650 R24 4.40756 -0.00361 -0.00315 0.01123 0.00807 4.41563 R25 2.75072 -0.00013 -0.00030 -0.00032 -0.00062 2.75010 R26 1.91130 0.00033 0.00030 -0.00018 0.00011 1.91141 R27 2.59011 -0.00100 -0.00032 -0.00073 -0.00105 2.58906 R28 2.91237 0.00075 -0.00019 0.00177 0.00158 2.91395 R29 2.93840 0.00009 -0.00056 0.00053 -0.00003 2.93836 R30 2.06956 -0.00050 -0.00021 -0.00086 -0.00107 2.06849 R31 2.33706 0.00079 -0.00030 0.00061 0.00031 2.33738 R32 2.53741 0.00199 0.00104 0.00053 0.00157 2.53898 R33 2.82408 -0.00177 -0.00022 -0.00055 -0.00076 2.82332 R34 2.07292 0.00020 0.00012 -0.00014 -0.00002 2.07290 R35 2.07073 -0.00029 -0.00019 0.00007 -0.00012 2.07061 R36 2.61593 -0.00022 0.00025 0.00008 0.00034 2.61627 R37 2.59218 0.00033 -0.00027 0.00020 -0.00007 2.59211 R38 2.55346 -0.00099 0.00002 -0.00040 -0.00038 2.55308 R39 1.91219 0.00023 0.00023 -0.00039 -0.00016 1.91203 R40 2.61154 -0.00036 -0.00035 0.00125 0.00090 2.61244 R41 2.04126 -0.00003 -0.00003 0.00002 -0.00002 2.04125 R42 2.50480 0.00017 0.00017 -0.00022 -0.00005 2.50474 R43 2.04029 0.00001 0.00001 0.00002 0.00003 2.04032 R44 4.01496 -0.00050 -0.00008 -0.00297 -0.00305 4.01192 R45 2.74505 0.00037 -0.00063 0.00205 0.00142 2.74647 R46 1.92813 -0.00066 -0.00012 -0.00110 -0.00121 1.92692 R47 2.58811 -0.00136 -0.00092 0.00065 -0.00027 2.58785 R48 2.91864 -0.00038 0.00000 -0.00184 -0.00184 2.91680 R49 2.92789 -0.00034 -0.00051 0.00459 0.00408 2.93198 R50 2.06893 -0.00026 -0.00012 -0.00022 -0.00034 2.06859 R51 2.32819 -0.00016 -0.00035 0.00068 0.00033 2.32852 R52 2.54930 0.00083 0.00043 0.00046 0.00089 2.55019 R53 2.82210 0.00011 0.00045 0.00032 0.00077 2.82287 R54 2.07145 -0.00016 0.00008 -0.00099 -0.00091 2.07054 R55 2.06763 -0.00007 0.00031 -0.00054 -0.00023 2.06740 R56 2.61732 0.00137 0.00043 -0.00077 -0.00032 2.61700 R57 2.59129 -0.00228 -0.00013 -0.00022 -0.00034 2.59096 R58 2.55574 0.00131 -0.00030 0.00064 0.00035 2.55609 R59 1.91221 0.00026 0.00017 -0.00023 -0.00006 1.91215 R60 2.61248 -0.00099 0.00031 -0.00018 0.00011 2.61259 R61 2.03909 0.00030 0.00000 0.00047 0.00048 2.03957 R62 2.50631 -0.00025 -0.00023 0.00041 0.00017 2.50648 R63 2.03953 0.00010 0.00002 0.00011 0.00013 2.03965 R64 4.01685 -0.00103 -0.00254 0.01068 0.00814 4.02498 R65 2.32689 0.00105 0.00014 0.00056 0.00070 2.32759 R66 2.87202 -0.00032 -0.00062 0.00032 -0.00030 2.87173 R67 2.07137 -0.00003 0.00009 -0.00027 -0.00019 2.07118 R68 2.06648 -0.00006 0.00003 -0.00002 0.00001 2.06649 R69 2.06552 0.00004 -0.00015 0.00030 0.00015 2.06567 R70 1.90799 0.00012 -0.00008 0.00051 0.00042 1.90841 R71 1.91358 -0.00034 -0.00005 -0.00065 -0.00069 1.91289 R72 2.32824 0.00045 0.00012 -0.00037 -0.00025 2.32799 R73 2.87230 -0.00012 -0.00020 -0.00024 -0.00044 2.87186 R74 2.07130 -0.00002 0.00004 -0.00008 -0.00004 2.07126 R75 2.06659 -0.00001 0.00008 0.00004 0.00013 2.06671 R76 2.06555 0.00003 -0.00014 0.00021 0.00007 2.06562 R77 1.91888 0.00182 0.00016 -0.00018 -0.00002 1.91886 R78 1.91154 0.00017 0.00015 -0.00017 -0.00002 1.91152 R79 2.32414 0.00059 0.00007 0.00034 0.00041 2.32455 R80 2.86573 -0.00006 -0.00017 -0.00012 -0.00029 2.86544 R81 2.07130 -0.00005 0.00004 -0.00014 -0.00009 2.07121 R82 2.06599 0.00002 0.00014 -0.00021 -0.00007 2.06592 R83 2.06501 0.00002 -0.00010 0.00008 -0.00002 2.06499 R84 1.91005 -0.00010 -0.00003 -0.00014 -0.00017 1.90988 R85 1.91191 -0.00029 -0.00009 -0.00018 -0.00027 1.91164 R86 2.32966 -0.00135 -0.00001 -0.00089 -0.00090 2.32875 R87 2.87006 -0.00011 -0.00034 -0.00019 -0.00053 2.86953 R88 2.07080 0.00019 0.00027 -0.00018 0.00008 2.07089 R89 2.06454 0.00011 -0.00014 -0.00017 -0.00031 2.06424 R90 2.06727 -0.00011 -0.00036 0.00063 0.00026 2.06754 R91 1.90797 0.00026 -0.00013 0.00102 0.00089 1.90886 R92 1.91056 -0.00011 0.00006 -0.00052 -0.00046 1.91010 A1 2.03684 0.00072 0.00137 0.00054 0.00188 2.03872 A2 2.15790 -0.00128 -0.00234 0.00079 -0.00158 2.15631 A3 2.08139 0.00057 -0.00074 0.00328 0.00250 2.08389 A4 1.88303 -0.00181 -0.00118 0.00057 -0.00059 1.88244 A5 1.93658 0.00026 0.00026 -0.00977 -0.00951 1.92707 A6 1.85113 0.00021 -0.00103 0.00774 0.00670 1.85783 A7 1.92168 -0.00002 0.00369 0.00018 0.00386 1.92553 A8 1.94559 0.00135 -0.00172 0.00299 0.00127 1.94686 A9 1.92452 -0.00001 -0.00025 -0.00161 -0.00185 1.92267 A10 2.09857 -0.00001 0.00017 0.00193 0.00215 2.10072 A11 2.04558 -0.00171 -0.00182 -0.00174 -0.00351 2.04207 A12 2.13651 0.00181 0.00230 -0.00000 0.00234 2.13885 A13 1.94621 0.00634 -0.00133 0.01750 0.01618 1.96239 A14 1.89518 0.00163 -0.00061 -0.00794 -0.00853 1.88665 A15 1.89356 -0.00462 0.00308 -0.00482 -0.00179 1.89177 A16 1.92288 -0.00378 -0.00246 -0.00294 -0.00535 1.91753 A17 1.91724 -0.00033 0.00084 -0.00026 0.00053 1.91778 A18 1.88750 0.00062 0.00057 -0.00220 -0.00166 1.88584 A19 1.84492 -0.01868 0.00023 -0.01410 -0.01386 1.83105 A20 2.05744 0.00043 0.00006 0.00069 0.00075 2.05819 A21 2.14954 0.00000 0.00028 -0.00013 0.00016 2.14970 A22 2.07590 -0.00043 -0.00024 -0.00114 -0.00138 2.07452 A23 1.90508 0.00187 -0.00271 0.00178 -0.00092 1.90416 A24 1.92642 0.00135 0.00186 -0.00976 -0.00790 1.91852 A25 1.84465 -0.00081 0.00049 0.00368 0.00418 1.84883 A26 2.00766 -0.00620 0.00217 0.00026 0.00240 2.01006 A27 1.85444 0.00218 -0.00222 0.00546 0.00325 1.85769 A28 1.91738 0.00203 0.00012 -0.00051 -0.00040 1.91699 A29 2.11612 0.00189 -0.00131 0.00003 -0.00121 2.11491 A30 2.02419 -0.00405 0.00007 0.00050 0.00063 2.02482 A31 2.14265 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0.00258 3.10935 D111 -0.03676 -0.00020 -0.00050 0.00358 0.00307 -0.03369 D112 -0.01258 -0.00129 0.00182 0.00158 0.00339 -0.00919 D113 3.12707 0.00074 0.00540 -0.00152 0.00388 3.13095 D114 -0.01111 -0.00049 0.00216 -0.00172 0.00044 -0.01067 D115 -3.14074 -0.00102 0.00038 -0.00306 -0.00268 3.13977 D116 3.12009 0.00070 0.00166 0.00001 0.00167 3.12176 D117 -0.00954 0.00017 -0.00012 -0.00132 -0.00145 -0.01099 D118 0.00624 0.00102 -0.00057 -0.00262 -0.00319 0.00305 D119 -2.94783 0.00258 0.00472 -0.00345 0.00125 -2.94658 D120 -3.13359 -0.00082 -0.00383 0.00019 -0.00363 -3.13722 D121 0.19552 0.00074 0.00146 -0.00064 0.00081 0.19633 D122 0.00306 -0.00032 -0.00098 0.00264 0.00165 0.00471 D123 2.94777 -0.00133 -0.00641 0.00258 -0.00384 2.94392 D124 3.13236 0.00023 0.00085 0.00399 0.00484 3.13721 D125 -0.20611 -0.00079 -0.00458 0.00394 -0.00065 -0.20676 D126 -0.43136 -0.00644 0.02130 -0.03855 -0.01725 -0.44861 D127 -2.86069 0.00235 0.02816 -0.04516 -0.01703 -2.87772 D128 1.43631 -0.00425 0.01996 -0.04043 -0.02045 1.41586 D129 2.94001 -0.00500 0.02760 -0.03896 -0.01136 2.92865 D130 0.51068 0.00379 0.03446 -0.04557 -0.01113 0.49955 D131 -1.47551 -0.00281 0.02626 -0.04085 -0.01455 -1.49006 D132 1.58629 0.00002 0.02432 -0.02190 0.00243 1.58872 D133 -0.57791 -0.00027 0.02610 -0.02568 0.00046 -0.57744 D134 -2.66647 -0.00006 0.02494 -0.02976 -0.00478 -2.67124 D135 -1.79383 -0.00009 0.04813 -0.06315 -0.01508 -1.80890 D136 2.32516 -0.00038 0.04992 -0.06694 -0.01704 2.30812 D137 0.23660 -0.00018 0.04875 -0.07101 -0.02228 0.21432 D138 0.09788 0.00041 -0.00644 0.00871 0.00225 0.10013 D139 -3.05374 -0.00013 -0.01141 0.00847 -0.00297 -3.05672 D140 2.99931 0.00051 0.01772 -0.03261 -0.01486 2.98445 D141 -0.15231 -0.00003 0.01275 -0.03284 -0.02008 -0.17239 D142 3.13454 0.00087 -0.02990 0.04839 0.01849 -3.13015 D143 -0.00379 0.00044 -0.03751 0.05837 0.02086 0.01706 D144 -0.96110 -0.00041 -0.03179 0.05641 0.02463 -0.93648 D145 2.18375 -0.00084 -0.03940 0.06639 0.02699 2.21074 D146 1.08664 0.00044 -0.03222 0.05997 0.02775 1.11439 D147 -2.05169 0.00001 -0.03983 0.06995 0.03011 -2.02158 D148 -1.06337 -0.00030 -0.00341 -0.01771 -0.02112 -1.08449 D149 1.04032 -0.00083 -0.00301 -0.01632 -0.01933 1.02099 D150 3.06019 -0.00078 -0.00257 -0.01753 -0.02010 3.04009 D151 2.99483 0.00047 -0.00283 -0.01279 -0.01562 2.97922 D152 -1.18466 -0.00006 -0.00242 -0.01140 -0.01383 -1.19849 D153 0.83521 -0.00001 -0.00198 -0.01262 -0.01460 0.82061 D154 0.99714 -0.00024 -0.00133 -0.01708 -0.01840 0.97874 D155 3.10083 -0.00077 -0.00093 -0.01569 -0.01661 3.08422 D156 -1.16248 -0.00072 -0.00049 -0.01690 -0.01739 -1.17987 D157 0.07860 -0.00011 0.00693 -0.03053 -0.02360 0.05499 D158 3.07178 0.00025 0.00773 -0.00749 0.00025 3.07203 D159 -3.05960 -0.00056 -0.00101 -0.02012 -0.02113 -3.08073 D160 -0.06641 -0.00020 -0.00020 0.00292 0.00272 -0.06369 D161 -1.33510 -0.00301 0.03247 -0.05098 -0.01850 -1.35359 D162 1.76491 -0.00315 0.03235 -0.04446 -0.01212 1.75279 D163 2.83465 -0.00112 0.03176 -0.05178 -0.02000 2.81464 D164 -0.34854 -0.00125 0.03164 -0.04526 -0.01363 -0.36216 D165 0.78652 -0.00109 0.03174 -0.04690 -0.01515 0.77137 D166 -2.39666 -0.00122 0.03162 -0.04038 -0.00877 -2.40543 D167 3.10494 0.00080 0.00282 0.00654 0.00937 3.11431 D168 -0.05712 0.00011 0.00248 0.00352 0.00598 -0.05114 D169 -0.00395 0.00096 0.00286 0.00150 0.00438 0.00043 D170 3.11718 0.00027 0.00253 -0.00152 0.00100 3.11818 D171 -3.10025 -0.00047 -0.00383 -0.00980 -0.01363 -3.11388 D172 0.00855 -0.00033 -0.00149 -0.00394 -0.00548 0.00307 D173 0.00598 -0.00052 -0.00397 -0.00417 -0.00817 -0.00219 D174 3.11478 -0.00038 -0.00163 0.00169 -0.00002 3.11476 D175 0.00048 -0.00108 -0.00072 0.00181 0.00107 0.00155 D176 3.13325 -0.00021 -0.00012 -0.00114 -0.00134 3.13191 D177 -3.12095 -0.00040 -0.00040 0.00480 0.00442 -3.11654 D178 0.01182 0.00047 0.00020 0.00185 0.00201 0.01382 D179 -0.00580 -0.00012 0.00362 0.00532 0.00896 0.00316 D180 3.10006 -0.00002 -0.01070 0.03313 0.02217 3.12223 D181 -3.11691 -0.00025 0.00142 -0.00010 0.00138 -3.11553 D182 -0.01105 -0.00015 -0.01290 0.02771 0.01460 0.00355 D183 0.00320 0.00073 -0.00174 -0.00432 -0.00605 -0.00285 D184 -3.10195 0.00100 0.01354 -0.03252 -0.01925 -3.12120 D185 -3.12930 -0.00017 -0.00236 -0.00127 -0.00356 -3.13286 D186 0.04873 0.00010 0.01292 -0.02948 -0.01675 0.03198 D187 1.40513 0.00301 -0.04881 0.05992 0.01111 1.41624 D188 -2.42485 -0.00575 -0.05477 0.06573 0.01098 -2.41387 D189 -0.56591 -0.00194 -0.04583 0.06319 0.01735 -0.54856 D190 -1.77977 0.00292 -0.06658 0.09355 0.02697 -1.75281 D191 0.67344 -0.00584 -0.07254 0.09936 0.02683 0.70027 D192 2.53237 -0.00204 -0.06361 0.09682 0.03320 2.56557 D193 -1.81992 -0.00001 0.01739 -0.02483 -0.00744 -1.82737 D194 0.29048 -0.00006 0.01644 -0.02374 -0.00730 0.28318 D195 2.41883 -0.00005 0.01631 -0.02375 -0.00744 2.41138 D196 1.31201 -0.00002 0.01792 -0.02621 -0.00829 1.30371 D197 -2.86077 -0.00007 0.01697 -0.02512 -0.00816 -2.86893 D198 -0.73243 -0.00006 0.01684 -0.02513 -0.00829 -0.74072 D199 -1.81750 -0.00009 0.01943 -0.03208 -0.01265 -1.83015 D200 0.29147 -0.00004 0.01853 -0.03029 -0.01177 0.27971 D201 2.42118 -0.00011 0.01818 -0.03018 -0.01200 2.40918 D202 1.30104 -0.00008 0.02002 -0.03313 -0.01312 1.28793 D203 -2.87317 -0.00004 0.01912 -0.03135 -0.01223 -2.88540 D204 -0.74346 -0.00010 0.01877 -0.03124 -0.01247 -0.75593 D205 -1.76788 -0.00016 0.01632 -0.02784 -0.01152 -1.77940 D206 0.33869 -0.00013 0.01566 -0.02643 -0.01077 0.32792 D207 2.46868 -0.00015 0.01541 -0.02659 -0.01117 2.45750 D208 1.33063 0.00004 0.01724 -0.02556 -0.00833 1.32230 D209 -2.84598 0.00007 0.01657 -0.02416 -0.00759 -2.85357 D210 -0.71600 0.00004 0.01633 -0.02432 -0.00799 -0.72398 D211 -1.90563 0.00030 0.02659 -0.03179 -0.00521 -1.91084 D212 0.20711 0.00039 0.02477 -0.02777 -0.00300 0.20410 D213 2.34171 0.00005 0.02428 -0.02883 -0.00456 2.33715 D214 1.22603 -0.00025 0.02161 -0.03203 -0.01042 1.21561 D215 -2.94442 -0.00016 0.01979 -0.02801 -0.00821 -2.95263 D216 -0.80982 -0.00050 0.01929 -0.02907 -0.00977 -0.81959 Item Value Threshold Converged? Maximum Force 0.018971 0.000450 NO RMS Force 0.002299 0.000300 NO Maximum Displacement 0.595327 0.001800 NO RMS Displacement 0.114864 0.001200 NO Predicted change in Energy=-1.398333D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:49:07 2025, MaxMem= 4026531840 cpu: 2.8 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.632932 4.760383 -0.596234 2 6 0 2.379558 4.520687 -1.301572 3 6 0 1.772741 5.885956 -1.661283 4 8 0 1.512057 6.708233 -0.773550 5 6 0 1.407859 3.720480 -0.413605 6 16 0 -0.149312 3.262855 -1.304220 7 1 0 3.595343 5.378263 0.203487 8 1 0 2.632599 3.946391 -2.195041 9 1 0 1.922462 2.816148 -0.075932 10 1 0 1.169037 4.323648 0.467439 11 7 0 -1.319723 9.243097 0.480123 12 6 0 -1.488591 8.131835 1.415336 13 6 0 -0.288250 8.101175 2.385390 14 8 0 -0.420793 8.398329 3.573598 15 6 0 -1.736320 6.826285 0.639178 16 16 0 -2.072064 5.374731 1.744565 17 1 0 -0.488483 9.255374 -0.095665 18 1 0 -2.365036 8.377011 2.016464 19 1 0 -2.604907 6.995514 -0.006015 20 1 0 -0.886511 6.621721 -0.017948 21 7 0 -3.253339 -3.965563 1.792556 22 6 0 -3.485736 -2.530395 1.728113 23 6 0 -4.087598 -2.080190 0.381703 24 8 0 -4.818248 -1.083155 0.337428 25 6 0 -2.146197 -1.801758 2.032224 26 6 0 -2.213031 -0.309497 2.003312 27 7 0 -2.863518 0.457754 2.954601 28 6 0 -1.721025 0.596692 1.098732 29 6 0 -2.763244 1.758197 2.602355 30 7 0 -2.070513 1.879090 1.478818 31 1 0 -2.315648 -4.299835 1.971666 32 1 0 -4.234317 -2.257817 2.478759 33 1 0 -1.804370 -2.145955 3.016063 34 1 0 -1.393805 -2.120713 1.302313 35 1 0 -3.331535 0.114465 3.783371 36 1 0 -1.141325 0.416636 0.205245 37 1 0 -3.188053 2.568507 3.175646 38 7 0 -7.255178 0.542418 -0.200212 39 6 0 -7.574149 1.012290 -1.538029 40 6 0 -8.580922 0.124780 -2.300353 41 8 0 -8.915589 0.420331 -3.448815 42 6 0 -6.300040 1.182076 -2.406982 43 6 0 -5.335552 2.195552 -1.883465 44 7 0 -5.483915 3.566652 -2.009562 45 6 0 -4.175744 2.033821 -1.170349 46 6 0 -4.445198 4.173270 -1.390956 47 7 0 -3.627966 3.267323 -0.870712 48 1 0 -6.459967 -0.085942 -0.088158 49 1 0 -8.073636 1.979420 -1.422122 50 1 0 -5.779455 0.219746 -2.465554 51 1 0 -6.623703 1.434063 -3.421197 52 1 0 -6.228728 4.045186 -2.499592 53 1 0 -3.721539 1.111411 -0.842123 54 1 0 -4.316752 5.244172 -1.350441 55 30 0 -1.845404 3.594386 0.248258 56 6 0 4.840467 4.292534 -1.024747 57 8 0 4.965845 3.575435 -2.018303 58 6 0 6.035087 4.731296 -0.194256 59 1 0 6.582587 5.508268 -0.739989 60 1 0 5.760134 5.126200 0.787722 61 1 0 6.708143 3.879541 -0.066232 62 7 0 1.611166 6.156708 -2.967562 63 1 0 1.840879 5.488510 -3.689101 64 1 0 1.227816 7.050768 -3.247497 65 6 0 -2.249062 10.229180 0.316547 66 8 0 -3.300976 10.270372 0.956396 67 6 0 -1.883872 11.303256 -0.694671 68 1 0 -1.590068 12.211873 -0.156666 69 1 0 -1.065245 11.015433 -1.360322 70 1 0 -2.767964 11.542636 -1.291240 71 7 0 0.902181 7.739857 1.846994 72 1 0 1.005838 7.367988 0.907824 73 1 0 1.708692 7.706288 2.456594 74 6 0 -4.303396 -4.839524 1.895878 75 8 0 -5.468198 -4.450721 1.823689 76 6 0 -3.935454 -6.302546 2.048931 77 1 0 -4.066542 -6.806119 1.084294 78 1 0 -2.905317 -6.456448 2.381052 79 1 0 -4.621124 -6.766357 2.762252 80 7 0 -3.728516 -2.787430 -0.702755 81 1 0 -3.196827 -3.642478 -0.615326 82 1 0 -4.115128 -2.547423 -1.606223 83 6 0 -7.784783 1.135891 0.914527 84 8 0 -8.634471 2.026346 0.853383 85 6 0 -7.267333 0.606233 2.240245 86 1 0 -8.066715 0.040393 2.731909 87 1 0 -6.392509 -0.038576 2.130122 88 1 0 -7.024325 1.455501 2.885794 89 7 0 -9.049208 -0.950263 -1.632405 90 1 0 -8.784121 -1.121501 -0.672844 91 1 0 -9.756332 -1.531538 -2.061097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0631488 0.0275218 0.0228245 Leave Link 202 at Sat Jan 4 23:49:07 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7499.9330202167 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6939 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.40D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 495 GePol: Fraction of low-weight points (<1% of avg) = 7.13% GePol: Cavity surface area = 876.184 Ang**2 GePol: Cavity volume = 976.122 Ang**3 Leave Link 301 at Sat Jan 4 23:49:07 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26605 LenP2D= 81283. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.08D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 782 778 778 778 782 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:49:08 2025, MaxMem= 4026531840 cpu: 21.8 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:49:08 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.024525 0.011771 0.012801 Rot= 1.000000 0.000113 0.000182 0.000337 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39268649544 Leave Link 401 at Sat Jan 4 23:49:11 2025, MaxMem= 4026531840 cpu: 66.1 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 144449163. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 6915. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 6921 5499. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 6915. Iteration 1 A^-1*A deviation from orthogonality is 7.42D-14 for 6416 6395. E= -3298.64227558857 DIIS: error= 2.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.64227558857 IErMin= 1 ErrMin= 2.98D-03 ErrMax= 2.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-02 BMatP= 2.39D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.98D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.762 Goal= None Shift= 0.000 GapD= 0.762 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.14D-04 MaxDP=2.14D-02 OVMax= 2.84D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.14D-04 CP: 9.99D-01 E= -3298.68229405565 Delta-E= -0.040018467082 Rises=F Damp=F DIIS: error= 6.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68229405565 IErMin= 2 ErrMin= 6.14D-04 ErrMax= 6.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-04 BMatP= 2.39D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.14D-03 Coeff-Com: -0.555D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.552D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.72D-05 MaxDP=8.26D-03 DE=-4.00D-02 OVMax= 1.29D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.28D-05 CP: 1.00D+00 1.07D+00 E= -3298.68219312544 Delta-E= 0.000100930218 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.68229405565 IErMin= 2 ErrMin= 6.14D-04 ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-04 BMatP= 4.18D-04 IDIUse=3 WtCom= 2.13D-01 WtEn= 7.87D-01 Coeff-Com: -0.458D-01 0.664D+00 0.382D+00 Coeff-En: 0.000D+00 0.554D+00 0.446D+00 Coeff: -0.976D-02 0.578D+00 0.432D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.13D-05 MaxDP=7.89D-03 DE= 1.01D-04 OVMax= 1.20D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.02D-05 CP: 9.99D-01 1.08D+00 3.25D-01 E= -3298.68278862278 Delta-E= -0.000595497346 Rises=F Damp=F DIIS: error= 4.77D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68278862278 IErMin= 4 ErrMin= 4.77D-04 ErrMax= 4.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 4.18D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.77D-03 Coeff-Com: -0.115D-01 0.129D+00 0.278D+00 0.604D+00 Coeff-En: 0.000D+00 0.000D+00 0.144D+00 0.856D+00 Coeff: -0.114D-01 0.129D+00 0.278D+00 0.605D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=2.28D-03 DE=-5.95D-04 OVMax= 3.39D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.06D-06 CP: 9.99D-01 1.09D+00 5.02D-01 7.34D-01 E= -3298.68287786054 Delta-E= -0.000089237757 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68287786054 IErMin= 5 ErrMin= 3.70D-05 ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-06 BMatP= 1.16D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-02 0.200D-01 0.114D+00 0.302D+00 0.566D+00 Coeff: -0.275D-02 0.200D-01 0.114D+00 0.302D+00 0.566D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=1.93D-04 DE=-8.92D-05 OVMax= 2.00D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 9.99D-01 1.09D+00 5.07D-01 7.71D-01 7.66D-01 E= -3298.68288014692 Delta-E= -0.000002286381 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68288014692 IErMin= 6 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 2.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D-03-0.112D-01 0.125D-01 0.531D-01 0.266D+00 0.679D+00 Coeff: 0.396D-03-0.112D-01 0.125D-01 0.531D-01 0.266D+00 0.679D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=7.37D-07 MaxDP=7.18D-05 DE=-2.29D-06 OVMax= 8.79D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.88D-07 CP: 9.99D-01 1.09D+00 5.11D-01 7.83D-01 8.06D-01 CP: 7.28D-01 E= -3298.68288035909 Delta-E= -0.000000212167 Rises=F Damp=F DIIS: error= 5.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68288035909 IErMin= 7 ErrMin= 5.50D-06 ErrMax= 5.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 2.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-03-0.750D-02 0.456D-04 0.112D-01 0.113D+00 0.377D+00 Coeff-Com: 0.506D+00 Coeff: 0.388D-03-0.750D-02 0.456D-04 0.112D-01 0.113D+00 0.377D+00 Coeff: 0.506D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=2.28D-05 DE=-2.12D-07 OVMax= 2.90D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 9.99D-01 1.09D+00 5.11D-01 7.84D-01 8.15D-01 CP: 7.79D-01 7.02D-01 E= -3298.68288038765 Delta-E= -0.000000028560 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68288038765 IErMin= 8 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-09 BMatP= 3.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-03-0.277D-02-0.151D-02-0.368D-03 0.295D-01 0.125D+00 Coeff-Com: 0.289D+00 0.561D+00 Coeff: 0.167D-03-0.277D-02-0.151D-02-0.368D-03 0.295D-01 0.125D+00 Coeff: 0.289D+00 0.561D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=9.32D-06 DE=-2.86D-08 OVMax= 1.41D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.64D-08 CP: 9.99D-01 1.09D+00 5.11D-01 7.84D-01 8.21D-01 CP: 7.87D-01 7.60D-01 7.28D-01 E= -3298.68288039079 Delta-E= -0.000000003141 Rises=F Damp=F DIIS: error= 9.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68288039079 IErMin= 9 ErrMin= 9.11D-07 ErrMax= 9.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-10 BMatP= 4.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-04-0.192D-03-0.853D-03-0.220D-02-0.410D-02 0.107D-02 Coeff-Com: 0.729D-01 0.329D+00 0.604D+00 Coeff: 0.246D-04-0.192D-03-0.853D-03-0.220D-02-0.410D-02 0.107D-02 Coeff: 0.729D-01 0.329D+00 0.604D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=3.07D-06 DE=-3.14D-09 OVMax= 4.88D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 9.99D-01 1.09D+00 5.11D-01 7.85D-01 8.21D-01 CP: 7.94D-01 7.79D-01 8.23D-01 7.49D-01 E= -3298.68288039134 Delta-E= -0.000000000549 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68288039134 IErMin=10 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-11 BMatP= 7.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-05 0.174D-03-0.256D-03-0.101D-02-0.478D-02-0.117D-01 Coeff-Com: 0.655D-02 0.100D+00 0.278D+00 0.633D+00 Coeff: -0.396D-05 0.174D-03-0.256D-03-0.101D-02-0.478D-02-0.117D-01 Coeff: 0.655D-02 0.100D+00 0.278D+00 0.633D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=8.95D-07 DE=-5.49D-10 OVMax= 1.18D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.51D-09 CP: 9.99D-01 1.09D+00 5.11D-01 7.85D-01 8.21D-01 CP: 7.93D-01 7.88D-01 8.37D-01 7.89D-01 7.33D-01 E= -3298.68288039107 Delta-E= 0.000000000269 Rises=F Damp=F DIIS: error= 5.90D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3298.68288039134 IErMin=11 ErrMin= 5.90D-08 ErrMax= 5.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-12 BMatP= 4.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-05 0.110D-03-0.707D-04-0.375D-03-0.229D-02-0.654D-02 Coeff-Com: -0.247D-02 0.285D-01 0.104D+00 0.349D+00 0.530D+00 Coeff: -0.411D-05 0.110D-03-0.707D-04-0.375D-03-0.229D-02-0.654D-02 Coeff: -0.247D-02 0.285D-01 0.104D+00 0.349D+00 0.530D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.35D-09 MaxDP=3.10D-07 DE= 2.69D-10 OVMax= 4.50D-07 Error on total polarization charges = 0.01297 SCF Done: E(RB3LYP) = -3298.68288039 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0283 KE= 3.207785380788D+03 PE=-2.276911043676D+04 EE= 8.762709155364D+03 Leave Link 502 at Sat Jan 4 23:50:31 2025, MaxMem= 4026531840 cpu: 1798.1 elap: 79.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:50:31 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= 42778 NPrTT= 267116 LenC2= 26605 LenP2D= 81283. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 317 Leave Link 701 at Sat Jan 4 23:50:34 2025, MaxMem= 4026531840 cpu: 71.2 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:50:34 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:50:46 2025, MaxMem= 4026531840 cpu: 291.7 elap: 12.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 1.90949134D+00-8.62995177D+00-1.44610032D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000012141 0.000647520 -0.000712957 2 6 -0.002199476 -0.001262479 0.001327087 3 6 0.003952874 0.001088914 -0.000464471 4 8 -0.001861390 0.000445607 -0.001213400 5 6 0.000000035 0.000409343 0.000756897 6 16 0.000713865 -0.000172573 -0.000469684 7 1 -0.000000722 0.000412051 0.000087377 8 1 -0.000166668 0.000499674 -0.000015255 9 1 0.000052467 -0.000116632 -0.000329249 10 1 -0.000070175 -0.000300720 -0.000059823 11 7 -0.000735184 0.001337706 -0.000413910 12 6 0.000831368 0.001303361 -0.000082340 13 6 0.000026547 -0.007164601 0.002765904 14 8 -0.000548104 0.002666530 -0.000490349 15 6 -0.001396232 0.000453379 -0.001001479 16 16 0.002137046 0.000985508 -0.001074001 17 1 0.000071197 0.000004030 -0.000310434 18 1 0.000664708 -0.000260329 0.000451661 19 1 0.000081623 0.000410258 0.000431168 20 1 0.000374256 -0.001421044 0.000790959 21 7 -0.001016512 -0.000276509 -0.000087592 22 6 0.000581120 0.000059792 0.000318583 23 6 -0.001516192 0.000740405 0.001522481 24 8 0.000441896 -0.000064508 0.000128297 25 6 0.000180847 -0.000188642 -0.000288229 26 6 -0.000452155 -0.000330628 -0.000651829 27 7 -0.000477625 0.000021234 -0.000102072 28 6 0.000233030 0.000092047 0.000455482 29 6 0.000621320 0.000448485 0.000486586 30 7 0.000099714 -0.001188142 -0.001344419 31 1 0.000253238 -0.000009285 -0.000216737 32 1 0.000005474 0.000401252 -0.000421160 33 1 0.000049172 -0.000229067 0.000132324 34 1 -0.000234173 0.000252115 0.000104367 35 1 -0.000250934 -0.000149976 0.000248848 36 1 -0.000168885 -0.000055648 -0.000066607 37 1 -0.000068198 -0.000030813 -0.000016793 38 7 0.000474999 0.000684724 -0.000568757 39 6 0.000405732 -0.000822832 0.000010255 40 6 -0.000570098 0.001029329 -0.000345735 41 8 0.000133485 -0.000879460 0.000161588 42 6 -0.000634806 0.000876271 0.000293031 43 6 0.000704106 -0.001078679 0.000671725 44 7 -0.000361701 0.000471263 -0.000213047 45 6 0.000320855 0.000254557 0.000145240 46 6 0.000272186 -0.000987507 -0.000944052 47 7 0.000150280 0.000500767 0.000423566 48 1 -0.000216196 -0.000248084 0.000300291 49 1 0.000280555 0.000088289 0.000263999 50 1 -0.000104131 -0.000119829 -0.000073868 51 1 -0.000348590 -0.000075815 0.000152480 52 1 -0.000373359 0.000136538 0.000070932 53 1 -0.000023722 0.000085317 0.000129778 54 1 -0.000019394 0.000042898 0.000062797 55 30 -0.001557479 0.000438608 0.001704922 56 6 0.000405333 0.000140058 0.000943146 57 8 -0.000256417 -0.000249256 -0.000797677 58 6 -0.000017724 -0.000161805 0.000010744 59 1 -0.000040439 -0.000055116 -0.000082725 60 1 -0.000085378 0.000011444 -0.000096309 61 1 0.000027594 0.000019948 0.000124899 62 7 0.000005672 -0.000437092 -0.000674563 63 1 -0.000602410 -0.000224618 0.000148332 64 1 -0.000067621 0.000137941 -0.000074592 65 6 0.001251840 -0.000050203 -0.000545112 66 8 -0.000570332 -0.000197054 0.000421951 67 6 0.000163192 0.000065023 0.000147452 68 1 -0.000106423 0.000033888 -0.000079567 69 1 -0.000058866 -0.000061458 0.000091588 70 1 0.000009329 -0.000007017 -0.000127402 71 7 -0.002765609 0.002974424 0.000200946 72 1 0.002161741 -0.001287885 -0.000872955 73 1 -0.000370979 -0.000168295 0.000563704 74 6 0.000746675 -0.000112123 -0.000281654 75 8 -0.000096400 0.000501771 -0.000034000 76 6 0.000087109 -0.000003103 0.000114272 77 1 -0.000097457 0.000068972 0.000019228 78 1 -0.000007823 -0.000051902 0.000034323 79 1 0.000047705 -0.000084377 0.000104376 80 7 0.000640806 -0.000443775 -0.000574967 81 1 -0.000062848 -0.000072282 -0.000034071 82 1 0.000133307 0.000109831 0.000069309 83 6 0.001715414 0.001066532 -0.000180407 84 8 -0.000558049 -0.000647760 -0.000216557 85 6 -0.000586676 -0.000140006 -0.000104057 86 1 -0.000008810 -0.000127250 0.000115575 87 1 0.000228011 0.000181506 -0.000236511 88 1 0.000278572 -0.000212202 -0.000061491 89 7 -0.000282131 0.000024691 0.000017657 90 1 -0.000025827 -0.000173723 -0.000435768 91 1 0.000011888 -0.000221697 -0.000037491 ------------------------------------------------------------------- Cartesian Forces: Max 0.007164601 RMS 0.000826165 Leave Link 716 at Sat Jan 4 23:50:46 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 0.005334812 RMS 0.001086804 Search for a local minimum. Step number 26 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10868D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 DE= -7.00D-04 DEPred=-1.40D-03 R= 5.00D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 2.3491D+00 7.6983D-01 Trust test= 5.00D-01 RLast= 2.57D-01 DXMaxT set to 1.40D+00 ITU= 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.00238 0.00330 0.00347 0.00368 Eigenvalues --- 0.00410 0.00428 0.00440 0.00462 0.00482 Eigenvalues --- 0.00488 0.00501 0.00607 0.00619 0.00651 Eigenvalues --- 0.00660 0.00660 0.00664 0.00829 0.01096 Eigenvalues --- 0.01222 0.01253 0.01293 0.01331 0.01356 Eigenvalues --- 0.01406 0.01411 0.01426 0.01429 0.01458 Eigenvalues --- 0.01468 0.01523 0.01650 0.01762 0.01816 Eigenvalues --- 0.01855 0.02021 0.02086 0.02133 0.02136 Eigenvalues --- 0.02168 0.02180 0.02229 0.02259 0.02325 Eigenvalues --- 0.02352 0.02360 0.02378 0.02437 0.02469 Eigenvalues --- 0.02477 0.02483 0.02525 0.02550 0.02551 Eigenvalues --- 0.02564 0.02729 0.02865 0.03066 0.03841 Eigenvalues --- 0.03886 0.04096 0.04214 0.04411 0.04594 Eigenvalues --- 0.04672 0.04903 0.04956 0.05122 0.05253 Eigenvalues --- 0.05370 0.05440 0.05607 0.05847 0.05889 Eigenvalues --- 0.05994 0.06275 0.06383 0.06489 0.06548 Eigenvalues --- 0.06600 0.06866 0.06956 0.06968 0.06987 Eigenvalues --- 0.07017 0.07562 0.07577 0.07581 0.07626 Eigenvalues --- 0.08221 0.09558 0.09743 0.10461 0.10931 Eigenvalues --- 0.11163 0.11276 0.11786 0.12217 0.12610 Eigenvalues --- 0.13043 0.13162 0.13736 0.13852 0.14605 Eigenvalues --- 0.14989 0.15384 0.15553 0.15765 0.15867 Eigenvalues --- 0.15928 0.15942 0.15977 0.15981 0.15991 Eigenvalues --- 0.15994 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16014 0.16023 0.16059 0.16183 0.16444 Eigenvalues --- 0.16835 0.17185 0.17373 0.17935 0.18191 Eigenvalues --- 0.18451 0.19046 0.19273 0.20692 0.21133 Eigenvalues --- 0.21721 0.21893 0.21988 0.22051 0.22085 Eigenvalues --- 0.22453 0.22712 0.22760 0.23068 0.23110 Eigenvalues --- 0.23450 0.23676 0.23819 0.24234 0.24710 Eigenvalues --- 0.24894 0.24958 0.24978 0.24982 0.24994 Eigenvalues --- 0.24998 0.25003 0.25032 0.25072 0.25124 Eigenvalues --- 0.25179 0.25226 0.25396 0.25522 0.26238 Eigenvalues --- 0.26418 0.28831 0.28898 0.29098 0.29240 Eigenvalues --- 0.29504 0.29615 0.29804 0.30437 0.31136 Eigenvalues --- 0.31545 0.31552 0.31557 0.31653 0.32002 Eigenvalues --- 0.32924 0.33338 0.33399 0.33604 0.34696 Eigenvalues --- 0.34764 0.34767 0.34808 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34821 0.35338 0.35801 0.35928 0.35949 Eigenvalues --- 0.35965 0.36004 0.36015 0.36030 0.36038 Eigenvalues --- 0.36054 0.36092 0.36109 0.36112 0.36137 Eigenvalues --- 0.36178 0.36449 0.36548 0.37912 0.39311 Eigenvalues --- 0.41654 0.43187 0.44901 0.45606 0.45861 Eigenvalues --- 0.45963 0.45968 0.45972 0.45974 0.45974 Eigenvalues --- 0.45998 0.46099 0.47906 0.48258 0.50812 Eigenvalues --- 0.51243 0.51327 0.51366 0.51473 0.51529 Eigenvalues --- 0.53265 0.54080 0.54146 0.54644 0.55071 Eigenvalues --- 0.55267 0.56047 0.56304 0.56497 0.58264 Eigenvalues --- 0.58352 0.58520 0.91491 0.91500 0.91505 Eigenvalues --- 0.93029 0.96414 0.97030 0.97454 0.97895 Eigenvalues --- 1.89834 2.29515 RFO step: Lambda=-3.08917654D-03 EMin= 1.10021658D-03 Quartic linear search produced a step of -0.32185. Iteration 1 RMS(Cart)= 0.18892276 RMS(Int)= 0.00319499 Iteration 2 RMS(Cart)= 0.00954636 RMS(Int)= 0.00008253 Iteration 3 RMS(Cart)= 0.00002402 RMS(Int)= 0.00008158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008158 ITry= 1 IFail=0 DXMaxC= 1.11D+00 DCOld= 1.00D+10 DXMaxT= 1.40D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75531 -0.00011 0.00103 -0.00476 -0.00373 2.75158 R2 1.91109 0.00032 0.00005 0.00129 0.00134 1.91243 R3 2.57769 0.00010 0.00116 -0.00399 -0.00282 2.57487 R4 2.90402 0.00087 0.00086 -0.00232 -0.00145 2.90257 R5 2.91105 0.00085 -0.00148 0.00680 0.00532 2.91637 R6 2.06329 -0.00029 -0.00027 0.00065 0.00038 2.06367 R7 2.33912 -0.00018 -0.00030 0.00333 0.00302 2.34214 R8 2.53940 0.00057 -0.00035 0.00135 0.00100 2.54040 R9 3.49849 -0.00111 0.00022 -0.00033 -0.00011 3.49838 R10 2.06721 0.00002 -0.00000 -0.00002 -0.00002 2.06718 R11 2.06758 -0.00020 -0.00003 -0.00073 -0.00076 2.06681 R12 4.39004 0.00084 0.00063 -0.00259 -0.00196 4.38807 R13 2.76317 0.00139 0.00027 0.00217 0.00244 2.76561 R14 1.91100 0.00024 0.00003 0.00084 0.00087 1.91187 R15 2.57917 -0.00061 0.00038 -0.00319 -0.00281 2.57637 R16 2.91702 0.00025 -0.00026 -0.00129 -0.00155 2.91547 R17 2.90812 0.00016 -0.00092 0.00224 0.00132 2.90945 R18 2.06112 -0.00035 -0.00048 0.00120 0.00072 2.06184 R19 2.32805 0.00023 0.00049 -0.00068 -0.00019 2.32786 R20 2.56164 -0.00121 -0.00168 0.00581 0.00412 2.56576 R21 3.50574 -0.00236 0.00054 -0.00707 -0.00653 3.49921 R22 2.06954 -0.00025 0.00011 -0.00062 -0.00051 2.06903 R23 2.06650 0.00008 -0.00019 -0.00009 -0.00028 2.06622 R24 4.41563 0.00012 -0.00260 0.00678 0.00419 4.41982 R25 2.75010 -0.00006 0.00020 -0.00115 -0.00095 2.74915 R26 1.91141 0.00020 -0.00004 0.00134 0.00130 1.91272 R27 2.58906 -0.00074 0.00034 -0.00205 -0.00171 2.58736 R28 2.91395 -0.00076 -0.00051 -0.00032 -0.00083 2.91312 R29 2.93836 -0.00064 0.00001 -0.00273 -0.00272 2.93564 R30 2.06849 -0.00019 0.00034 -0.00193 -0.00158 2.06691 R31 2.33738 -0.00032 -0.00010 0.00044 0.00034 2.33772 R32 2.53898 0.00083 -0.00051 0.00377 0.00326 2.54224 R33 2.82332 -0.00058 0.00025 -0.00191 -0.00167 2.82165 R34 2.07290 0.00021 0.00001 0.00074 0.00074 2.07364 R35 2.07061 -0.00030 0.00004 -0.00088 -0.00084 2.06977 R36 2.61627 -0.00006 -0.00011 0.00090 0.00079 2.61706 R37 2.59211 0.00047 0.00002 -0.00035 -0.00033 2.59178 R38 2.55308 -0.00034 0.00012 -0.00034 -0.00021 2.55287 R39 1.91203 0.00037 0.00005 0.00071 0.00076 1.91279 R40 2.61244 -0.00009 -0.00029 0.00112 0.00082 2.61327 R41 2.04125 -0.00003 0.00001 -0.00008 -0.00008 2.04117 R42 2.50474 0.00027 0.00002 0.00019 0.00021 2.50495 R43 2.04032 -0.00001 -0.00001 0.00009 0.00008 2.04040 R44 4.01192 0.00031 0.00098 -0.00024 0.00074 4.01266 R45 2.74647 -0.00074 -0.00046 -0.00032 -0.00077 2.74569 R46 1.92692 0.00002 0.00039 -0.00124 -0.00085 1.92607 R47 2.58785 -0.00090 0.00009 -0.00135 -0.00126 2.58659 R48 2.91680 0.00092 0.00059 -0.00044 0.00015 2.91695 R49 2.93198 -0.00171 -0.00131 0.00535 0.00404 2.93602 R50 2.06859 -0.00002 0.00011 -0.00063 -0.00052 2.06807 R51 2.32852 -0.00040 -0.00011 0.00044 0.00033 2.32885 R52 2.55019 0.00018 -0.00029 0.00236 0.00207 2.55227 R53 2.82287 0.00000 -0.00025 0.00140 0.00115 2.82403 R54 2.07054 0.00006 0.00029 -0.00093 -0.00064 2.06990 R55 2.06740 -0.00006 0.00007 -0.00049 -0.00041 2.06699 R56 2.61700 0.00054 0.00010 -0.00008 -0.00000 2.61700 R57 2.59096 -0.00040 0.00011 0.00043 0.00052 2.59148 R58 2.55609 0.00033 -0.00011 0.00014 0.00003 2.55612 R59 1.91215 0.00030 0.00002 0.00080 0.00082 1.91296 R60 2.61259 -0.00039 -0.00004 0.00034 0.00031 2.61290 R61 2.03957 -0.00004 -0.00015 0.00075 0.00060 2.04017 R62 2.50648 -0.00009 -0.00005 -0.00004 -0.00006 2.50641 R63 2.03965 0.00004 -0.00004 0.00031 0.00027 2.03992 R64 4.02498 -0.00039 -0.00262 0.01100 0.00838 4.03336 R65 2.32759 0.00077 -0.00023 0.00129 0.00107 2.32866 R66 2.87173 -0.00018 0.00010 -0.00224 -0.00214 2.86959 R67 2.07118 -0.00001 0.00006 -0.00032 -0.00027 2.07092 R68 2.06649 -0.00007 -0.00000 -0.00013 -0.00013 2.06636 R69 2.06567 0.00001 -0.00005 0.00036 0.00032 2.06599 R70 1.90841 -0.00009 -0.00014 0.00048 0.00035 1.90876 R71 1.91289 0.00017 0.00022 -0.00070 -0.00048 1.91241 R72 2.32799 0.00070 0.00008 0.00041 0.00050 2.32849 R73 2.87186 0.00001 0.00014 -0.00146 -0.00132 2.87055 R74 2.07126 -0.00004 0.00001 -0.00023 -0.00021 2.07105 R75 2.06671 -0.00008 -0.00004 0.00022 0.00018 2.06689 R76 2.06562 0.00006 -0.00002 0.00039 0.00037 2.06598 R77 1.91886 0.00150 0.00001 0.00522 0.00523 1.92409 R78 1.91152 0.00005 0.00001 -0.00000 0.00001 1.91153 R79 2.32455 0.00025 -0.00013 0.00064 0.00050 2.32505 R80 2.86544 0.00010 0.00009 -0.00137 -0.00128 2.86416 R81 2.07121 -0.00004 0.00003 -0.00030 -0.00027 2.07094 R82 2.06592 0.00001 0.00002 0.00006 0.00008 2.06601 R83 2.06499 0.00007 0.00001 0.00026 0.00027 2.06526 R84 1.90988 0.00003 0.00005 -0.00018 -0.00013 1.90975 R85 1.91164 -0.00009 0.00009 -0.00065 -0.00057 1.91107 R86 2.32875 -0.00007 0.00029 -0.00167 -0.00138 2.32737 R87 2.86953 -0.00016 0.00017 -0.00172 -0.00155 2.86798 R88 2.07089 0.00012 -0.00003 0.00061 0.00058 2.07147 R89 2.06424 0.00010 0.00010 -0.00099 -0.00089 2.06335 R90 2.06754 -0.00014 -0.00009 0.00020 0.00011 2.06765 R91 1.90886 -0.00039 -0.00029 0.00063 0.00034 1.90920 R92 1.91010 0.00013 0.00015 -0.00041 -0.00026 1.90984 A1 2.03872 0.00024 -0.00060 0.00358 0.00287 2.04159 A2 2.15631 -0.00055 0.00051 -0.00520 -0.00480 2.15152 A3 2.08389 0.00031 -0.00081 0.00512 0.00421 2.08810 A4 1.88244 -0.00075 0.00019 -0.00724 -0.00713 1.87531 A5 1.92707 -0.00023 0.00306 -0.00426 -0.00122 1.92585 A6 1.85783 0.00062 -0.00216 0.00535 0.00314 1.86097 A7 1.92553 0.00331 -0.00124 0.02621 0.02500 1.95054 A8 1.94686 -0.00185 -0.00041 -0.01040 -0.01077 1.93609 A9 1.92267 -0.00120 0.00060 -0.01057 -0.00993 1.91274 A10 2.10072 0.00305 -0.00069 0.01033 0.00869 2.10940 A11 2.04207 -0.00207 0.00113 -0.00861 -0.00843 2.03364 A12 2.13885 -0.00093 -0.00075 0.00279 0.00108 2.13993 A13 1.96239 -0.00447 -0.00521 0.01231 0.00707 1.96946 A14 1.88665 -0.00057 0.00275 -0.01493 -0.01217 1.87448 A15 1.89177 0.00288 0.00058 0.00746 0.00801 1.89978 A16 1.91753 0.00236 0.00172 -0.00737 -0.00565 1.91188 A17 1.91778 0.00026 -0.00017 0.00219 0.00195 1.91973 A18 1.88584 -0.00033 0.00053 -0.00015 0.00043 1.88627 A19 1.83105 0.00289 0.00446 -0.01070 -0.00624 1.82481 A20 2.05819 -0.00009 -0.00024 0.00040 0.00009 2.05828 A21 2.14970 0.00040 -0.00005 0.00159 0.00148 2.15117 A22 2.07452 -0.00031 0.00044 -0.00304 -0.00267 2.07186 A23 1.90416 0.00151 0.00030 0.00608 0.00638 1.91054 A24 1.91852 -0.00066 0.00254 -0.00548 -0.00293 1.91559 A25 1.84883 0.00036 -0.00135 0.01117 0.00984 1.85868 A26 2.01006 0.00048 -0.00077 -0.00280 -0.00357 2.00649 A27 1.85769 -0.00186 -0.00105 -0.00762 -0.00870 1.84899 A28 1.91699 0.00015 0.00013 -0.00007 0.00002 1.91701 A29 2.11491 -0.00307 0.00039 -0.00818 -0.00782 2.10710 A30 2.02482 0.00368 -0.00020 0.00472 0.00450 2.02932 A31 2.14343 -0.00062 -0.00025 0.00339 0.00312 2.14655 A32 1.97404 -0.00451 -0.00479 0.00786 0.00302 1.97706 A33 1.86891 -0.00025 0.00155 0.00236 0.00388 1.87278 A34 1.91418 0.00294 0.00144 -0.00571 -0.00429 1.90989 A35 1.90541 0.00346 0.00344 0.00303 0.00643 1.91184 A36 1.93085 -0.00134 -0.00204 -0.01435 -0.01641 1.91445 A37 1.86631 -0.00000 0.00082 0.00756 0.00841 1.87472 A38 1.76914 0.00533 0.00216 -0.01331 -0.01114 1.75800 A39 2.07350 0.00008 -0.00071 0.00154 0.00085 2.07434 A40 2.10601 -0.00033 -0.00037 -0.00063 -0.00098 2.10503 A41 2.07870 0.00024 -0.00020 0.00120 0.00101 2.07972 A42 1.97026 0.00019 -0.00032 0.00137 0.00105 1.97131 A43 1.89219 0.00042 0.00015 0.00301 0.00317 1.89536 A44 1.90120 0.00011 0.00116 -0.00079 0.00037 1.90157 A45 1.95003 -0.00032 -0.00077 -0.00137 -0.00214 1.94789 A46 1.83294 -0.00026 -0.00034 -0.00041 -0.00076 1.83218 A47 1.91595 -0.00017 0.00017 -0.00207 -0.00190 1.91405 A48 2.09113 -0.00003 -0.00050 0.00203 0.00151 2.09264 A49 2.03395 -0.00034 0.00039 -0.00385 -0.00349 2.03046 A50 2.15711 0.00035 0.00013 0.00128 0.00139 2.15850 A51 2.01056 -0.00238 -0.00025 -0.00754 -0.00780 2.00276 A52 1.87217 0.00011 0.00004 0.00171 0.00174 1.87392 A53 1.90166 0.00121 -0.00015 0.00242 0.00227 1.90393 A54 1.92272 0.00114 0.00108 -0.00030 0.00078 1.92350 A55 1.88449 0.00031 -0.00078 0.00301 0.00223 1.88672 A56 1.86727 -0.00026 0.00009 0.00127 0.00135 1.86863 A57 2.16669 -0.00086 0.00008 -0.00035 -0.00028 2.16641 A58 2.28706 0.00053 -0.00012 0.00013 0.00001 2.28707 A59 1.82920 0.00033 0.00004 0.00006 0.00008 1.82929 A60 1.89591 -0.00026 -0.00013 0.00026 0.00012 1.89603 A61 2.20448 0.00011 -0.00002 0.00033 0.00031 2.20480 A62 2.18275 0.00015 0.00015 -0.00058 -0.00043 2.18232 A63 1.91861 -0.00037 0.00006 -0.00024 -0.00019 1.91842 A64 2.24960 0.00014 0.00009 -0.00127 -0.00117 2.24843 A65 2.11498 0.00023 -0.00015 0.00151 0.00136 2.11634 A66 1.92580 0.00028 0.00004 -0.00014 -0.00011 1.92569 A67 2.15887 -0.00017 0.00018 -0.00092 -0.00074 2.15814 A68 2.19848 -0.00011 -0.00024 0.00112 0.00088 2.19936 A69 1.85519 0.00001 -0.00003 0.00017 0.00014 1.85532 A70 2.16919 0.00180 0.00106 -0.00147 -0.00041 2.16877 A71 2.24010 -0.00185 -0.00073 0.00008 -0.00065 2.23945 A72 2.06183 -0.00013 -0.00009 0.00279 0.00267 2.06450 A73 2.12270 0.00078 0.00018 0.00025 0.00040 2.12311 A74 2.07054 -0.00066 0.00109 -0.00799 -0.00692 2.06362 A75 1.99532 0.00139 0.00342 -0.00987 -0.00647 1.98885 A76 1.95054 -0.00266 -0.00302 0.01032 0.00730 1.95785 A77 1.86326 0.00045 0.00106 -0.00913 -0.00807 1.85519 A78 1.89858 0.00094 -0.00062 0.00270 0.00208 1.90066 A79 1.83660 -0.00043 -0.00024 0.00346 0.00320 1.83979 A80 1.91487 0.00043 -0.00050 0.00219 0.00170 1.91657 A81 2.09390 0.00042 -0.00020 0.00138 0.00117 2.09507 A82 2.02633 0.00061 0.00151 -0.00458 -0.00308 2.02325 A83 2.16295 -0.00103 -0.00130 0.00322 0.00192 2.16487 A84 1.99125 -0.00119 -0.00087 0.00059 -0.00028 1.99097 A85 1.90075 -0.00049 0.00009 -0.00046 -0.00037 1.90038 A86 1.87702 0.00079 -0.00112 0.00505 0.00393 1.88095 A87 1.88373 0.00055 -0.00005 0.00234 0.00229 1.88602 A88 1.93868 0.00048 0.00136 -0.00413 -0.00277 1.93591 A89 1.86848 -0.00012 0.00068 -0.00371 -0.00303 1.86545 A90 2.17807 -0.00002 -0.00060 -0.00212 -0.00268 2.17539 A91 2.27630 0.00006 0.00043 0.00318 0.00364 2.27995 A92 1.82841 -0.00005 0.00012 -0.00094 -0.00089 1.82751 A93 1.89664 -0.00036 -0.00031 0.00044 0.00006 1.89670 A94 2.20332 0.00016 0.00020 -0.00105 -0.00084 2.20248 A95 2.18296 0.00019 0.00013 0.00038 0.00053 2.18349 A96 1.92053 0.00035 -0.00001 0.00097 0.00082 1.92135 A97 2.23315 -0.00009 -0.00000 0.00041 0.00034 2.23349 A98 2.12924 -0.00025 -0.00005 -0.00078 -0.00089 2.12835 A99 1.92433 0.00011 0.00038 0.00038 0.00074 1.92507 A100 2.15739 -0.00004 0.00007 -0.00059 -0.00052 2.15686 A101 2.20141 -0.00006 -0.00044 0.00013 -0.00031 2.20110 A102 1.85487 -0.00005 -0.00018 -0.00093 -0.00121 1.85366 A103 2.19255 -0.00234 0.00270 -0.00297 -0.00036 2.19219 A104 2.23551 0.00239 -0.00264 0.00456 0.00182 2.23733 A105 2.22370 0.00102 0.00104 -0.00398 -0.00294 2.22076 A106 1.92779 0.00152 0.00120 0.00498 0.00618 1.93398 A107 1.81113 -0.00242 -0.00032 0.00120 0.00089 1.81203 A108 1.80713 -0.00183 -0.00268 0.00015 -0.00253 1.80460 A109 1.95221 0.00238 -0.00127 0.00261 0.00133 1.95355 A110 1.66263 -0.00113 0.00264 -0.00544 -0.00279 1.65984 A111 2.14504 -0.00052 0.00024 -0.00177 -0.00154 2.14351 A112 2.00998 0.00020 0.00018 -0.00124 -0.00106 2.00892 A113 2.12811 0.00032 -0.00042 0.00297 0.00256 2.13067 A114 1.90208 -0.00014 0.00021 -0.00234 -0.00213 1.89995 A115 1.97943 -0.00016 -0.00015 -0.00088 -0.00104 1.97839 A116 1.89976 0.00020 0.00015 0.00064 0.00078 1.90054 A117 1.89307 0.00010 -0.00007 0.00173 0.00165 1.89472 A118 1.87876 0.00002 -0.00017 0.00080 0.00064 1.87940 A119 1.90819 -0.00001 0.00003 0.00013 0.00016 1.90836 A120 2.13396 -0.00012 -0.00055 0.00149 0.00088 2.13484 A121 2.08554 0.00009 0.00076 -0.00281 -0.00211 2.08344 A122 2.06344 0.00002 -0.00017 0.00088 0.00065 2.06409 A123 2.14519 -0.00026 0.00033 -0.00093 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0.00644 -0.04783 -0.04139 2.77325 D164 -0.36216 -0.00038 0.00439 -0.04259 -0.03820 -0.40036 D165 0.77137 -0.00073 0.00488 -0.04243 -0.03755 0.73382 D166 -2.40543 -0.00083 0.00282 -0.03718 -0.03436 -2.43979 D167 3.11431 0.00035 -0.00302 0.02436 0.02133 3.13563 D168 -0.05114 0.00007 -0.00193 0.01358 0.01165 -0.03948 D169 0.00043 0.00043 -0.00141 0.02015 0.01873 0.01916 D170 3.11818 0.00015 -0.00032 0.00937 0.00905 3.12723 D171 -3.11388 -0.00001 0.00439 -0.03406 -0.02969 3.13961 D172 0.00307 -0.00012 0.00176 -0.00611 -0.00434 -0.00127 D173 -0.00219 -0.00010 0.00263 -0.02964 -0.02702 -0.02922 D174 3.11476 -0.00021 0.00001 -0.00169 -0.00167 3.11309 D175 0.00155 -0.00063 -0.00035 -0.00330 -0.00364 -0.00209 D176 3.13191 -0.00012 0.00043 -0.01059 -0.01015 3.12176 D177 -3.11654 -0.00035 -0.00142 0.00735 0.00592 -3.11061 D178 0.01382 0.00016 -0.00065 0.00005 -0.00059 0.01323 D179 0.00316 -0.00027 -0.00288 0.02825 0.02537 0.02853 D180 3.12223 -0.00007 -0.00714 0.05786 0.05073 -3.11023 D181 -3.11553 -0.00017 -0.00044 0.00224 0.00180 -3.11372 D182 0.00355 0.00003 -0.00470 0.03185 0.02716 0.03071 D183 -0.00285 0.00055 0.00195 -0.01499 -0.01304 -0.01589 D184 -3.12120 0.00043 0.00619 -0.04544 -0.03922 3.12276 D185 -3.13286 0.00003 0.00114 -0.00746 -0.00632 -3.13918 D186 0.03198 -0.00010 0.00539 -0.03791 -0.03251 -0.00053 D187 1.41624 -0.00086 -0.00358 0.01220 0.00862 1.42486 D188 -2.41387 0.00038 -0.00353 0.01008 0.00654 -2.40733 D189 -0.54856 -0.00162 -0.00558 0.00839 0.00280 -0.54577 D190 -1.75281 -0.00067 -0.00868 0.04821 0.03954 -1.71326 D191 0.70027 0.00057 -0.00864 0.04609 0.03746 0.73773 D192 2.56557 -0.00143 -0.01069 0.04440 0.03372 2.59929 D193 -1.82737 -0.00000 0.00240 -0.02178 -0.01938 -1.84675 D194 0.28318 -0.00008 0.00235 -0.02182 -0.01947 0.26371 D195 2.41138 -0.00005 0.00240 -0.02179 -0.01939 2.39199 D196 1.30371 -0.00004 0.00267 -0.02538 -0.02271 1.28100 D197 -2.86893 -0.00011 0.00262 -0.02542 -0.02280 -2.89173 D198 -0.74072 -0.00009 0.00267 -0.02539 -0.02272 -0.76345 D199 -1.83015 -0.00011 0.00407 -0.03414 -0.03007 -1.86022 D200 0.27971 -0.00006 0.00379 -0.03218 -0.02839 0.25131 D201 2.40918 -0.00015 0.00386 -0.03329 -0.02943 2.37975 D202 1.28793 -0.00002 0.00422 -0.03028 -0.02606 1.26187 D203 -2.88540 0.00002 0.00394 -0.02832 -0.02438 -2.90978 D204 -0.75593 -0.00007 0.00401 -0.02943 -0.02542 -0.78135 D205 -1.77940 -0.00013 0.00371 -0.03077 -0.02707 -1.80646 D206 0.32792 -0.00010 0.00347 -0.02922 -0.02575 0.30216 D207 2.45750 -0.00012 0.00360 -0.02975 -0.02615 2.43135 D208 1.32230 0.00001 0.00268 -0.01878 -0.01610 1.30620 D209 -2.85357 0.00004 0.00244 -0.01723 -0.01479 -2.86836 D210 -0.72398 0.00002 0.00257 -0.01776 -0.01519 -0.73917 D211 -1.91084 0.00030 0.00168 -0.00173 -0.00003 -1.91087 D212 0.20410 0.00034 0.00097 0.00331 0.00430 0.20840 D213 2.33715 -0.00001 0.00147 -0.00320 -0.00171 2.33544 D214 1.21561 -0.00010 0.00335 -0.03619 -0.03286 1.18275 D215 -2.95263 -0.00007 0.00264 -0.03115 -0.02853 -2.98116 D216 -0.81959 -0.00042 0.00314 -0.03765 -0.03453 -0.85412 Item Value Threshold Converged? Maximum Force 0.005335 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 1.107991 0.001800 NO RMS Displacement 0.190949 0.001200 NO Predicted change in Energy=-1.919206D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:50:47 2025, MaxMem= 4026531840 cpu: 2.8 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.520875 4.997173 -0.674720 2 6 0 2.276765 4.696453 -1.368917 3 6 0 1.666167 6.032001 -1.819136 4 8 0 1.390730 6.915237 -0.994418 5 6 0 1.321532 3.913852 -0.443298 6 16 0 -0.219028 3.357044 -1.305748 7 1 0 3.476121 5.676526 0.074046 8 1 0 2.540744 4.078347 -2.229629 9 1 0 1.867828 3.042312 -0.070998 10 1 0 1.063904 4.543959 0.412737 11 7 0 -1.079671 9.202202 0.542009 12 6 0 -1.399871 8.121661 1.475669 13 6 0 -0.247344 7.958743 2.488274 14 8 0 -0.376857 8.332673 3.654832 15 6 0 -1.761291 6.846713 0.691903 16 16 0 -2.146314 5.401246 1.783321 17 1 0 -0.251521 9.103741 -0.030745 18 1 0 -2.261827 8.457442 2.054237 19 1 0 -2.633701 7.081097 0.073250 20 1 0 -0.940630 6.590074 0.016505 21 7 0 -3.294237 -3.924775 1.849283 22 6 0 -3.503089 -2.487242 1.769991 23 6 0 -4.140514 -2.045077 0.437860 24 8 0 -4.854575 -1.035575 0.401021 25 6 0 -2.145133 -1.774900 2.018596 26 6 0 -2.209880 -0.283219 2.004248 27 7 0 -2.825824 0.477186 2.984202 28 6 0 -1.755744 0.629060 1.086343 29 6 0 -2.734433 1.780427 2.640408 30 7 0 -2.083613 1.909534 1.492852 31 1 0 -2.353169 -4.275349 1.975648 32 1 0 -4.221180 -2.189641 2.539463 33 1 0 -1.761740 -2.128404 2.984083 34 1 0 -1.428978 -2.091813 1.252887 35 1 0 -3.266665 0.127694 3.825675 36 1 0 -1.217743 0.453612 0.166303 37 1 0 -3.139519 2.585807 3.234619 38 7 0 -7.253190 0.365122 -0.284780 39 6 0 -7.561119 0.899762 -1.600237 40 6 0 -8.545366 0.033018 -2.414277 41 8 0 -8.839155 0.351526 -3.567962 42 6 0 -6.282470 1.141298 -2.449128 43 6 0 -5.359787 2.171032 -1.882055 44 7 0 -5.534075 3.539076 -2.008168 45 6 0 -4.223293 2.032937 -1.127127 46 6 0 -4.519571 4.165583 -1.369492 47 7 0 -3.695308 3.276296 -0.831970 48 1 0 -6.455964 -0.263285 -0.193307 49 1 0 -8.079598 1.848784 -1.432312 50 1 0 -5.729646 0.199444 -2.533248 51 1 0 -6.599384 1.414950 -3.459618 52 1 0 -6.275748 4.002716 -2.517779 53 1 0 -3.760623 1.119795 -0.784102 54 1 0 -4.409557 5.238805 -1.332543 55 30 0 -1.902529 3.635409 0.269161 56 6 0 4.724759 4.471574 -1.036632 57 8 0 4.850807 3.664296 -1.959079 58 6 0 5.912563 4.967338 -0.230877 59 1 0 6.491781 5.664937 -0.846363 60 1 0 5.627065 5.474425 0.694881 61 1 0 6.558932 4.118021 0.006005 62 7 0 1.429511 6.170461 -3.135201 63 1 0 1.631652 5.437589 -3.800244 64 1 0 0.999527 7.021062 -3.475419 65 6 0 -1.879444 10.290437 0.355342 66 8 0 -2.927862 10.464813 0.978790 67 6 0 -1.372516 11.296332 -0.663795 68 1 0 -1.003745 12.182678 -0.135112 69 1 0 -0.568011 10.908276 -1.295043 70 1 0 -2.207753 11.611286 -1.295003 71 7 0 0.900346 7.413380 2.009884 72 1 0 0.996747 6.987447 1.090109 73 1 0 1.669283 7.299619 2.657187 74 6 0 -4.352608 -4.773995 2.031778 75 8 0 -5.512310 -4.363088 2.024920 76 6 0 -4.001200 -6.238588 2.201108 77 1 0 -4.220539 -6.766447 1.266101 78 1 0 -2.950828 -6.404702 2.454865 79 1 0 -4.635612 -6.666470 2.981389 80 7 0 -3.815528 -2.768888 -0.648557 81 1 0 -3.300816 -3.634556 -0.564916 82 1 0 -4.212921 -2.527904 -1.546736 83 6 0 -7.781704 0.910703 0.853871 84 8 0 -8.639495 1.794027 0.826498 85 6 0 -7.285132 0.306141 2.154350 86 1 0 -8.098394 -0.269719 2.611064 87 1 0 -6.418492 -0.343560 2.016445 88 1 0 -7.030897 1.116362 2.844335 89 7 0 -9.037351 -1.054062 -1.781559 90 1 0 -8.792417 -1.257439 -0.822725 91 1 0 -9.730579 -1.624758 -2.245395 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0655978 0.0268776 0.0228982 Leave Link 202 at Sat Jan 4 23:50:47 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7512.2701311833 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6881 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.11D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 486 GePol: Fraction of low-weight points (<1% of avg) = 7.06% GePol: Cavity surface area = 867.233 Ang**2 GePol: Cavity volume = 973.924 Ang**3 Leave Link 301 at Sat Jan 4 23:50:47 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 26620 LenP2D= 81511. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.08D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 785 785 785 785 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:50:48 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:50:48 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.007812 0.029150 0.003911 Rot= 1.000000 0.000023 -0.000416 -0.000739 Ang= 0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39082726313 Leave Link 401 at Sat Jan 4 23:50:51 2025, MaxMem= 4026531840 cpu: 66.2 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 142044483. Iteration 1 A*A^-1 deviation from unit magnitude is 1.44D-14 for 1722. Iteration 1 A*A^-1 deviation from orthogonality is 8.88D-15 for 4632 1924. Iteration 1 A^-1*A deviation from unit magnitude is 1.44D-14 for 1722. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-14 for 6334 574. E= -3298.59844733734 DIIS: error= 5.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.59844733734 IErMin= 1 ErrMin= 5.20D-03 ErrMax= 5.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-02 BMatP= 4.76D-02 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.764 Goal= None Shift= 0.000 GapD= 0.764 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.67D-04 MaxDP=2.97D-02 OVMax= 3.59D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.67D-04 CP: 9.99D-01 E= -3298.68107065231 Delta-E= -0.082623314978 Rises=F Damp=F DIIS: error= 9.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68107065231 IErMin= 2 ErrMin= 9.17D-04 ErrMax= 9.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-04 BMatP= 4.76D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.17D-03 Coeff-Com: -0.490D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.485D-01 0.105D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.90D-05 MaxDP=1.26D-02 DE=-8.26D-02 OVMax= 1.60D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.37D-05 CP: 9.99D-01 1.06D+00 E= -3298.68073395372 Delta-E= 0.000336698591 Rises=F Damp=F DIIS: error= 1.58D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.68107065231 IErMin= 2 ErrMin= 9.17D-04 ErrMax= 1.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-03 BMatP= 9.73D-04 IDIUse=3 WtCom= 2.01D-01 WtEn= 7.99D-01 Coeff-Com: -0.460D-01 0.663D+00 0.383D+00 Coeff-En: 0.000D+00 0.573D+00 0.427D+00 Coeff: -0.925D-02 0.591D+00 0.418D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.29D-05 MaxDP=1.08D-02 DE= 3.37D-04 OVMax= 1.44D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.06D-05 CP: 9.99D-01 1.08D+00 3.51D-01 E= -3298.68223232266 Delta-E= -0.001498368940 Rises=F Damp=F DIIS: error= 4.89D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68223232266 IErMin= 4 ErrMin= 4.89D-04 ErrMax= 4.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 9.73D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.89D-03 Coeff-Com: -0.136D-01 0.151D+00 0.260D+00 0.602D+00 Coeff-En: 0.000D+00 0.000D+00 0.107D+00 0.893D+00 Coeff: -0.135D-01 0.151D+00 0.260D+00 0.603D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=2.69D-03 DE=-1.50D-03 OVMax= 3.89D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.35D-06 CP: 9.99D-01 1.09D+00 5.12D-01 7.43D-01 E= -3298.68240275285 Delta-E= -0.000170430192 Rises=F Damp=F DIIS: error= 7.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68240275285 IErMin= 5 ErrMin= 7.42D-05 ErrMax= 7.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-06 BMatP= 2.20D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-02 0.302D-01 0.105D+00 0.309D+00 0.559D+00 Coeff: -0.367D-02 0.302D-01 0.105D+00 0.309D+00 0.559D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=4.25D-04 DE=-1.70D-04 OVMax= 5.32D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.37D-06 CP: 9.99D-01 1.09D+00 5.14D-01 7.90D-01 7.52D-01 E= -3298.68240868363 Delta-E= -0.000005930779 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68240868363 IErMin= 6 ErrMin= 2.75D-05 ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-07 BMatP= 7.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-03-0.117D-01 0.353D-02 0.370D-01 0.255D+00 0.716D+00 Coeff: 0.479D-03-0.117D-01 0.353D-02 0.370D-01 0.255D+00 0.716D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=1.19D-04 DE=-5.93D-06 OVMax= 1.72D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.42D-07 CP: 9.99D-01 1.09D+00 5.18D-01 8.04D-01 8.12D-01 CP: 8.14D-01 E= -3298.68240924026 Delta-E= -0.000000556623 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68240924026 IErMin= 7 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 6.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-03-0.834D-02-0.394D-02 0.358D-02 0.113D+00 0.409D+00 Coeff-Com: 0.486D+00 Coeff: 0.476D-03-0.834D-02-0.394D-02 0.358D-02 0.113D+00 0.409D+00 Coeff: 0.486D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=5.21D-05 DE=-5.57D-07 OVMax= 6.64D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.16D-07 CP: 9.99D-01 1.09D+00 5.18D-01 8.06D-01 8.26D-01 CP: 8.61D-01 6.86D-01 E= -3298.68240932201 Delta-E= -0.000000081753 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68240932201 IErMin= 8 ErrMin= 4.18D-06 ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-03-0.303D-02-0.283D-02-0.346D-02 0.279D-01 0.129D+00 Coeff-Com: 0.270D+00 0.582D+00 Coeff: 0.203D-03-0.303D-02-0.283D-02-0.346D-02 0.279D-01 0.129D+00 Coeff: 0.270D+00 0.582D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=1.64D-05 DE=-8.18D-08 OVMax= 3.01D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 9.99D-01 1.09D+00 5.18D-01 8.06D-01 8.33D-01 CP: 8.69D-01 7.56D-01 8.19D-01 E= -3298.68240933060 Delta-E= -0.000000008593 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68240933060 IErMin= 9 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-04 0.879D-04-0.864D-03-0.306D-02-0.908D-02-0.144D-01 Coeff-Com: 0.533D-01 0.346D+00 0.628D+00 Coeff: 0.138D-04 0.879D-04-0.864D-03-0.306D-02-0.908D-02-0.144D-01 Coeff: 0.533D-01 0.346D+00 0.628D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.69D-08 MaxDP=6.27D-06 DE=-8.59D-09 OVMax= 1.26D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.18D-08 CP: 9.99D-01 1.09D+00 5.18D-01 8.07D-01 8.33D-01 CP: 8.77D-01 7.80D-01 9.17D-01 7.06D-01 E= -3298.68240933249 Delta-E= -0.000000001886 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68240933249 IErMin=10 ErrMin= 1.99D-07 ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-11 BMatP= 1.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-05 0.232D-03-0.176D-03-0.105D-02-0.537D-02-0.137D-01 Coeff-Com: 0.537D-02 0.106D+00 0.268D+00 0.641D+00 Coeff: -0.693D-05 0.232D-03-0.176D-03-0.105D-02-0.537D-02-0.137D-01 Coeff: 0.537D-02 0.106D+00 0.268D+00 0.641D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=1.03D-06 DE=-1.89D-09 OVMax= 2.37D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.88D-09 CP: 9.99D-01 1.09D+00 5.18D-01 8.07D-01 8.33D-01 CP: 8.77D-01 7.87D-01 9.27D-01 7.41D-01 7.61D-01 E= -3298.68240933225 Delta-E= 0.000000000236 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3298.68240933249 IErMin=11 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 7.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-05 0.128D-03-0.203D-04-0.328D-03-0.230D-02-0.660D-02 Coeff-Com: -0.166D-02 0.291D-01 0.966D-01 0.378D+00 0.507D+00 Coeff: -0.527D-05 0.128D-03-0.203D-04-0.328D-03-0.230D-02-0.660D-02 Coeff: -0.166D-02 0.291D-01 0.966D-01 0.378D+00 0.507D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.11D-09 MaxDP=5.55D-07 DE= 2.36D-10 OVMax= 6.08D-07 Error on total polarization charges = 0.01306 SCF Done: E(RB3LYP) = -3298.68240933 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0283 KE= 3.207782222748D+03 PE=-2.279346361255D+04 EE= 8.774728849288D+03 Leave Link 502 at Sat Jan 4 23:52:11 2025, MaxMem= 4026531840 cpu: 1814.9 elap: 80.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:52:11 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= 42778 NPrTT= 267116 LenC2= 26620 LenP2D= 81511. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 316 Leave Link 701 at Sat Jan 4 23:52:14 2025, MaxMem= 4026531840 cpu: 71.1 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:52:14 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:52:26 2025, MaxMem= 4026531840 cpu: 293.8 elap: 12.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 1.88725045D+00-9.20052355D+00-1.55133958D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000376625 0.000016926 0.000299967 2 6 -0.000164307 0.000284652 0.000129040 3 6 -0.007800298 -0.003271180 0.000980244 4 8 0.001366323 0.000527576 0.003003035 5 6 -0.000106847 0.001147789 -0.000790265 6 16 0.000500125 0.000510315 -0.000271392 7 1 0.000470438 -0.000111949 -0.000692750 8 1 0.000508926 0.000286873 0.000431097 9 1 0.000109324 0.000161444 0.000207395 10 1 -0.000156596 -0.000365730 0.000221586 11 7 -0.000137658 0.000274182 0.000895984 12 6 0.000811062 -0.000725180 -0.001010979 13 6 -0.001983599 -0.004928281 0.000300955 14 8 0.001922129 0.001088060 -0.001446754 15 6 0.000497905 0.000801976 -0.000270147 16 16 0.000264035 -0.000314801 -0.000767092 17 1 0.000425223 -0.001491303 -0.000370923 18 1 0.000858203 0.000462859 -0.000414822 19 1 0.000422003 0.000221336 -0.000172263 20 1 -0.000154923 -0.000303255 -0.000383868 21 7 -0.000344510 0.000444458 -0.000291003 22 6 0.000178076 -0.000136355 0.000411004 23 6 0.002077260 -0.001911610 -0.000797170 24 8 0.002377204 -0.001819570 0.000077841 25 6 0.000025199 -0.000095472 -0.000049005 26 6 -0.000986619 0.000396285 -0.000960786 27 7 0.000053547 -0.000291355 0.000334271 28 6 0.000882342 0.000473073 0.001236980 29 6 0.000535866 0.000278838 0.000098488 30 7 -0.000478858 -0.001459069 -0.001969736 31 1 -0.000311620 0.000257486 -0.000300682 32 1 -0.000206037 -0.000067240 0.000220996 33 1 -0.000166346 -0.000128853 -0.000156968 34 1 0.000011755 0.000151176 0.000045181 35 1 0.000025605 -0.000004139 0.000060565 36 1 0.000229323 0.000058655 0.000127970 37 1 0.000160084 0.000020516 0.000012473 38 7 0.000730614 0.001886607 -0.001259143 39 6 -0.000107115 -0.000918198 0.000074897 40 6 0.000954089 0.000330776 -0.000087356 41 8 -0.000855528 -0.001163171 0.000587322 42 6 -0.001280508 0.000850411 0.002160421 43 6 -0.000351947 -0.001151304 0.002443730 44 7 0.000094026 0.000604029 -0.001295800 45 6 0.002290480 -0.000375089 -0.002612032 46 6 0.000679544 -0.000365362 -0.001538718 47 7 -0.001431424 -0.000043480 0.002719392 48 1 0.000732648 0.000219117 0.000372695 49 1 -0.000018214 0.000673091 -0.000602828 50 1 0.000032799 -0.000346619 -0.000029520 51 1 -0.000753927 0.000063086 0.000341915 52 1 0.000003652 -0.000071922 0.000220099 53 1 -0.000151036 0.000389451 -0.000163351 54 1 -0.000005108 -0.000002655 0.000123760 55 30 -0.002115048 0.000378438 0.001824803 56 6 0.000785630 -0.000113596 0.000686376 57 8 0.000100809 -0.000067156 -0.000265015 58 6 0.000383959 -0.000234871 -0.000098182 59 1 0.000170344 -0.000025417 0.000068777 60 1 0.000102392 0.000013046 -0.000088229 61 1 0.000075219 0.000099179 0.000090001 62 7 0.002142381 0.000977556 -0.000666414 63 1 -0.000026095 0.000293736 0.000249974 64 1 -0.000047887 0.000296147 -0.000351309 65 6 0.000309913 -0.000448917 0.000024448 66 8 -0.000607728 0.000574914 0.000246822 67 6 -0.000039398 0.000404675 -0.000030798 68 1 -0.000053231 0.000041726 -0.000107164 69 1 -0.000167198 0.000217120 0.000105835 70 1 0.000054684 0.000052070 -0.000182646 71 7 0.000362416 0.000536048 -0.000035876 72 1 -0.000539802 0.004513325 -0.000815730 73 1 0.000053133 -0.000399236 0.000346946 74 6 0.000289506 -0.000300144 0.000939021 75 8 0.000286001 0.000321903 -0.000673323 76 6 -0.000180830 -0.000348486 -0.000206416 77 1 -0.000008257 -0.000189234 0.000062840 78 1 -0.000103623 -0.000099425 -0.000073879 79 1 0.000014599 -0.000061605 0.000045653 80 7 -0.000735413 0.000798985 0.001090806 81 1 0.000083965 -0.000079528 0.000202366 82 1 -0.000222066 0.000038964 -0.000207369 83 6 -0.001068406 -0.002603228 -0.001299892 84 8 -0.000929709 0.002491806 0.000713362 85 6 0.000338158 0.000443978 0.000821781 86 1 -0.000096394 0.000218144 -0.000114384 87 1 -0.000363055 0.000638707 -0.000042706 88 1 -0.000139469 0.000087257 0.000213452 89 7 -0.000843699 0.000421336 -0.001087179 90 1 0.000109968 0.000476947 -0.000693186 91 1 -0.000029179 -0.000383065 -0.000127517 ------------------------------------------------------------------- Cartesian Forces: Max 0.007800298 RMS 0.001015889 Leave Link 716 at Sat Jan 4 23:52:26 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 0.015217348 RMS 0.002449073 Search for a local minimum. Step number 27 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24491D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 27 26 DE= 4.71D-04 DEPred=-1.92D-03 R=-2.45D-01 Trust test=-2.45D-01 RLast= 4.88D-01 DXMaxT set to 6.98D-01 ITU= -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 ITU= 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00246 0.00328 0.00357 0.00386 Eigenvalues --- 0.00413 0.00430 0.00450 0.00464 0.00475 Eigenvalues --- 0.00495 0.00516 0.00608 0.00644 0.00660 Eigenvalues --- 0.00660 0.00663 0.00772 0.00890 0.01099 Eigenvalues --- 0.01219 0.01256 0.01299 0.01334 0.01369 Eigenvalues --- 0.01406 0.01412 0.01423 0.01426 0.01464 Eigenvalues --- 0.01474 0.01518 0.01643 0.01769 0.01798 Eigenvalues --- 0.01852 0.01987 0.02079 0.02134 0.02136 Eigenvalues --- 0.02167 0.02216 0.02237 0.02262 0.02331 Eigenvalues --- 0.02353 0.02365 0.02374 0.02436 0.02468 Eigenvalues --- 0.02482 0.02493 0.02515 0.02550 0.02552 Eigenvalues --- 0.02557 0.02771 0.03049 0.03456 0.03856 Eigenvalues --- 0.03939 0.04071 0.04241 0.04428 0.04606 Eigenvalues --- 0.04735 0.04891 0.04929 0.05099 0.05280 Eigenvalues --- 0.05377 0.05432 0.05664 0.05904 0.05959 Eigenvalues --- 0.05975 0.06357 0.06403 0.06501 0.06587 Eigenvalues --- 0.06630 0.06827 0.06964 0.06977 0.06987 Eigenvalues --- 0.07027 0.07569 0.07584 0.07585 0.07618 Eigenvalues --- 0.08846 0.09561 0.09679 0.10462 0.11035 Eigenvalues --- 0.11221 0.11289 0.11785 0.12220 0.12663 Eigenvalues --- 0.13032 0.13081 0.13465 0.13791 0.14582 Eigenvalues --- 0.14934 0.15486 0.15575 0.15775 0.15891 Eigenvalues --- 0.15933 0.15963 0.15980 0.15989 0.15991 Eigenvalues --- 0.15996 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16009 Eigenvalues --- 0.16011 0.16035 0.16065 0.16186 0.16496 Eigenvalues --- 0.17082 0.17392 0.17635 0.17950 0.18202 Eigenvalues --- 0.18575 0.19056 0.19984 0.20636 0.21123 Eigenvalues --- 0.21614 0.21840 0.21983 0.22046 0.22063 Eigenvalues --- 0.22452 0.22714 0.22761 0.23016 0.23168 Eigenvalues --- 0.23449 0.23662 0.23824 0.24182 0.24825 Eigenvalues --- 0.24883 0.24951 0.24977 0.24983 0.24994 Eigenvalues --- 0.24999 0.25012 0.25054 0.25090 0.25109 Eigenvalues --- 0.25184 0.25213 0.25396 0.25563 0.26398 Eigenvalues --- 0.27171 0.28687 0.28959 0.29119 0.29249 Eigenvalues --- 0.29543 0.29645 0.30211 0.30735 0.31357 Eigenvalues --- 0.31545 0.31552 0.31558 0.31834 0.31999 Eigenvalues --- 0.33181 0.33331 0.33402 0.33548 0.34641 Eigenvalues --- 0.34752 0.34765 0.34807 0.34810 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34818 0.35365 0.35526 0.35827 0.35930 Eigenvalues --- 0.35968 0.35993 0.36004 0.36016 0.36030 Eigenvalues --- 0.36044 0.36057 0.36097 0.36111 0.36117 Eigenvalues --- 0.36139 0.36288 0.36449 0.36942 0.40609 Eigenvalues --- 0.42018 0.43933 0.44957 0.45827 0.45963 Eigenvalues --- 0.45967 0.45972 0.45973 0.45974 0.45982 Eigenvalues --- 0.46023 0.46670 0.47940 0.48257 0.50811 Eigenvalues --- 0.51243 0.51337 0.51363 0.51473 0.51567 Eigenvalues --- 0.53609 0.54080 0.54350 0.54652 0.55100 Eigenvalues --- 0.55273 0.56060 0.56313 0.56647 0.58249 Eigenvalues --- 0.58360 0.58573 0.91497 0.91501 0.91525 Eigenvalues --- 0.93029 0.96509 0.97013 0.97450 0.97890 Eigenvalues --- 1.89464 2.61100 RFO step: Lambda=-2.75020291D-03 EMin= 1.05096116D-03 Quartic linear search produced a step of -0.52821. Iteration 1 RMS(Cart)= 0.15906500 RMS(Int)= 0.00302302 Iteration 2 RMS(Cart)= 0.01019630 RMS(Int)= 0.00005626 Iteration 3 RMS(Cart)= 0.00002334 RMS(Int)= 0.00005565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005565 ITry= 1 IFail=0 DXMaxC= 1.09D+00 DCOld= 1.00D+10 DXMaxT= 6.98D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75158 0.00200 0.00197 0.00022 0.00219 2.75377 R2 1.91243 -0.00061 -0.00071 0.00038 -0.00032 1.91211 R3 2.57487 0.00146 0.00149 0.00041 0.00191 2.57677 R4 2.90257 -0.00023 0.00077 -0.00167 -0.00090 2.90167 R5 2.91637 -0.00373 -0.00281 0.00087 -0.00194 2.91443 R6 2.06367 -0.00038 -0.00020 -0.00071 -0.00091 2.06276 R7 2.34214 0.00207 -0.00160 0.00221 0.00061 2.34275 R8 2.54040 0.00056 -0.00053 0.00130 0.00077 2.54117 R9 3.49838 0.00010 0.00006 -0.00059 -0.00054 3.49785 R10 2.06718 -0.00000 0.00001 0.00006 0.00007 2.06726 R11 2.06681 -0.00000 0.00040 -0.00062 -0.00022 2.06660 R12 4.38807 -0.00302 0.00104 -0.00237 -0.00133 4.38674 R13 2.76561 -0.00067 -0.00129 0.00280 0.00151 2.76712 R14 1.91187 0.00071 -0.00046 0.00125 0.00079 1.91266 R15 2.57637 0.00096 0.00148 -0.00059 0.00089 2.57725 R16 2.91547 -0.00131 0.00082 -0.00463 -0.00381 2.91166 R17 2.90945 -0.00085 -0.00070 0.00062 -0.00008 2.90936 R18 2.06184 -0.00076 -0.00038 -0.00145 -0.00183 2.06002 R19 2.32786 -0.00125 0.00010 -0.00004 0.00006 2.32792 R20 2.56576 -0.00179 -0.00218 -0.00194 -0.00412 2.56164 R21 3.49921 0.00312 0.00345 -0.00316 0.00029 3.49950 R22 2.06903 -0.00019 0.00027 -0.00068 -0.00041 2.06862 R23 2.06622 0.00019 0.00015 -0.00013 0.00002 2.06624 R24 4.41982 -0.00249 -0.00221 -0.00337 -0.00558 4.41424 R25 2.74915 -0.00011 0.00050 0.00003 0.00053 2.74968 R26 1.91272 -0.00042 -0.00069 0.00043 -0.00026 1.91245 R27 2.58736 0.00020 0.00090 -0.00094 -0.00004 2.58732 R28 2.91312 -0.00266 0.00044 -0.00602 -0.00559 2.90753 R29 2.93564 -0.00144 0.00144 -0.00511 -0.00367 2.93197 R30 2.06691 0.00027 0.00083 -0.00053 0.00031 2.06721 R31 2.33772 -0.00286 -0.00018 -0.00061 -0.00079 2.33693 R32 2.54224 -0.00150 -0.00172 0.00165 -0.00007 2.54217 R33 2.82165 0.00334 0.00088 0.00018 0.00107 2.82272 R34 2.07364 -0.00015 -0.00039 0.00063 0.00024 2.07388 R35 2.06977 -0.00007 0.00044 -0.00114 -0.00069 2.06907 R36 2.61706 0.00102 -0.00042 0.00049 0.00006 2.61712 R37 2.59178 -0.00014 0.00017 0.00134 0.00150 2.59329 R38 2.55287 0.00188 0.00011 -0.00020 -0.00009 2.55278 R39 1.91279 0.00004 -0.00040 0.00088 0.00048 1.91327 R40 2.61327 0.00108 -0.00044 0.00096 0.00054 2.61381 R41 2.04117 -0.00000 0.00004 -0.00008 -0.00004 2.04113 R42 2.50495 0.00006 -0.00011 0.00026 0.00016 2.50511 R43 2.04040 -0.00004 -0.00004 -0.00001 -0.00006 2.04034 R44 4.01266 0.00236 -0.00039 0.00973 0.00933 4.02199 R45 2.74569 -0.00193 0.00041 -0.00244 -0.00203 2.74366 R46 1.92607 0.00047 0.00045 -0.00005 0.00040 1.92647 R47 2.58659 0.00164 0.00066 0.00015 0.00081 2.58740 R48 2.91695 0.00134 -0.00008 0.00375 0.00367 2.92062 R49 2.93602 -0.00048 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0.23132 D201 2.37975 -0.00004 0.01555 -0.03630 -0.02075 2.35900 D202 1.26187 -0.00009 0.01376 -0.03065 -0.01689 1.24498 D203 -2.90978 -0.00008 0.01288 -0.02914 -0.01627 -2.92605 D204 -0.78135 -0.00010 0.01343 -0.03045 -0.01702 -0.79837 D205 -1.80646 0.00008 0.01430 -0.02791 -0.01362 -1.82008 D206 0.30216 0.00013 0.01360 -0.02630 -0.01269 0.28947 D207 2.43135 0.00010 0.01382 -0.02699 -0.01317 2.41817 D208 1.30620 -0.00022 0.00851 -0.02418 -0.01568 1.29052 D209 -2.86836 -0.00017 0.00781 -0.02256 -0.01475 -2.88311 D210 -0.73917 -0.00020 0.00802 -0.02326 -0.01524 -0.75441 D211 -1.91087 -0.00037 0.00002 -0.00777 -0.00777 -1.91864 D212 0.20840 -0.00023 -0.00227 -0.00470 -0.00698 0.20142 D213 2.33544 -0.00022 0.00090 -0.01071 -0.00982 2.32562 D214 1.18275 0.00038 0.01736 -0.02987 -0.01250 1.17025 D215 -2.98116 0.00052 0.01507 -0.02679 -0.01171 -2.99287 D216 -0.85412 0.00054 0.01824 -0.03280 -0.01455 -0.86867 Item Value Threshold Converged? Maximum Force 0.015217 0.000450 NO RMS Force 0.002449 0.000300 NO Maximum Displacement 1.089736 0.001800 NO RMS Displacement 0.163695 0.001200 NO Predicted change in Energy=-2.428996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:52:27 2025, MaxMem= 4026531840 cpu: 2.8 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.495262 5.036400 -0.658444 2 6 0 2.236796 4.767033 -1.341990 3 6 0 1.604142 6.122070 -1.690382 4 8 0 1.347709 6.945737 -0.800022 5 6 0 1.307944 3.913582 -0.454636 6 16 0 -0.209614 3.345514 -1.349311 7 1 0 3.467962 5.689737 0.113717 8 1 0 2.492976 4.211176 -2.245822 9 1 0 1.881656 3.041889 -0.126428 10 1 0 1.031476 4.489863 0.432729 11 7 0 -1.083140 9.132328 0.564545 12 6 0 -1.472993 8.048727 1.468969 13 6 0 -0.410216 7.886975 2.572764 14 8 0 -0.659586 8.194731 3.739227 15 6 0 -1.766936 6.771359 0.661379 16 16 0 -2.196514 5.321135 1.729876 17 1 0 -0.222285 9.023820 0.043415 18 1 0 -2.377151 8.379653 1.980178 19 1 0 -2.600468 6.998000 -0.011044 20 1 0 -0.901557 6.516911 0.043388 21 7 0 -3.182915 -4.033236 1.864118 22 6 0 -3.413108 -2.598556 1.787160 23 6 0 -4.122747 -2.174819 0.489413 24 8 0 -4.828317 -1.159250 0.479620 25 6 0 -2.058853 -1.860560 1.956277 26 6 0 -2.157390 -0.370337 1.929478 27 7 0 -2.770840 0.381671 2.917486 28 6 0 -1.727416 0.548519 1.005327 29 6 0 -2.707211 1.685195 2.568735 30 7 0 -2.077081 1.823887 1.410700 31 1 0 -2.232316 -4.372300 1.938921 32 1 0 -4.095097 -2.299584 2.588515 33 1 0 -1.624120 -2.195459 2.906670 34 1 0 -1.373720 -2.170811 1.160566 35 1 0 -3.191183 0.026951 3.767520 36 1 0 -1.191058 0.380451 0.082979 37 1 0 -3.113171 2.485253 3.169450 38 7 0 -7.311277 0.558773 -0.285339 39 6 0 -7.613175 0.964829 -1.646198 40 6 0 -8.614575 0.050376 -2.387561 41 8 0 -8.887164 0.260759 -3.570626 42 6 0 -6.323955 1.099169 -2.495158 43 6 0 -5.360525 2.117123 -1.976778 44 7 0 -5.472350 3.481866 -2.183971 45 6 0 -4.240702 1.972639 -1.197297 46 6 0 -4.452032 4.099742 -1.546368 47 7 0 -3.682809 3.209787 -0.933654 48 1 0 -6.536130 -0.086430 -0.136602 49 1 0 -8.102104 1.941394 -1.568169 50 1 0 -5.812767 0.130003 -2.515696 51 1 0 -6.626649 1.321915 -3.522051 52 1 0 -6.184546 3.947475 -2.732576 53 1 0 -3.824022 1.061158 -0.796546 54 1 0 -4.302703 5.168808 -1.556019 55 30 0 -1.916904 3.571945 0.207166 56 6 0 4.688492 4.506596 -1.051936 57 8 0 4.791028 3.729020 -2.002602 58 6 0 5.894512 4.961076 -0.248296 59 1 0 6.482624 5.658092 -0.855945 60 1 0 5.628047 5.455665 0.689601 61 1 0 6.525698 4.094577 -0.033472 62 7 0 1.333042 6.346639 -2.988217 63 1 0 1.513884 5.657383 -3.703626 64 1 0 0.892414 7.216222 -3.261169 65 6 0 -1.862192 10.226125 0.326423 66 8 0 -2.950298 10.405606 0.876836 67 6 0 -1.283852 11.230080 -0.656648 68 1 0 -0.964592 12.122608 -0.106812 69 1 0 -0.429792 10.844209 -1.219968 70 1 0 -2.068365 11.535077 -1.354629 71 7 0 0.812541 7.466097 2.166226 72 1 0 1.028615 7.141338 1.225392 73 1 0 1.530075 7.362910 2.872030 74 6 0 -4.221166 -4.891542 2.108912 75 8 0 -5.382428 -4.488163 2.157796 76 6 0 -3.850447 -6.352809 2.270901 77 1 0 -4.127657 -6.892390 1.358272 78 1 0 -2.785020 -6.510891 2.457647 79 1 0 -4.429746 -6.775770 3.095698 80 7 0 -3.882814 -2.929603 -0.597991 81 1 0 -3.379159 -3.802999 -0.526832 82 1 0 -4.336971 -2.703817 -1.473013 83 6 0 -7.783669 1.256950 0.793587 84 8 0 -8.607759 2.166378 0.686477 85 6 0 -7.273282 0.782635 2.142082 86 1 0 -8.096661 0.306945 2.687394 87 1 0 -6.444004 0.077493 2.054250 88 1 0 -6.954334 1.652223 2.724416 89 7 0 -9.165000 -0.943972 -1.658494 90 1 0 -8.940926 -1.058481 -0.680703 91 1 0 -9.874364 -1.531378 -2.075212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0643577 0.0271066 0.0229001 Leave Link 202 at Sat Jan 4 23:52:27 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7502.6385011285 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6894 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.11D-09 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 473 GePol: Fraction of low-weight points (<1% of avg) = 6.86% GePol: Cavity surface area = 871.523 Ang**2 GePol: Cavity volume = 976.963 Ang**3 Leave Link 301 at Sat Jan 4 23:52:27 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26597 LenP2D= 81398. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.06D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 782 782 782 782 782 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:52:28 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:52:28 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= -0.010886 0.013524 -0.000964 Rot= 0.999998 0.000043 0.000662 -0.001845 Ang= 0.22 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.003847 -0.016149 -0.008735 Rot= 0.999999 -0.000176 0.000890 -0.001037 Ang= -0.16 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.72D-01 Max alpha theta= 5.391 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Jan 4 23:52:29 2025, MaxMem= 4026531840 cpu: 26.0 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 142581708. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 4612. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 4583 1631. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 6857. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-14 for 4850 4838. E= -3298.59557587505 DIIS: error= 3.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.59557587505 IErMin= 1 ErrMin= 3.88D-03 ErrMax= 3.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-02 BMatP= 5.10D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.88D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.974 Goal= None Shift= 0.000 GapD= 85.974 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.47D-04 MaxDP=2.41D-02 OVMax= 3.07D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.47D-04 CP: 9.99D-01 E= -3298.68306784131 Delta-E= -0.087491966256 Rises=F Damp=F DIIS: error= 6.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68306784131 IErMin= 2 ErrMin= 6.92D-04 ErrMax= 6.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-04 BMatP= 5.10D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.92D-03 Coeff-Com: -0.572D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.568D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.75D-05 MaxDP=6.71D-03 DE=-8.75D-02 OVMax= 7.45D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.99D-05 CP: 9.99D-01 1.07D+00 E= -3298.68333165496 Delta-E= -0.000263813647 Rises=F Damp=F DIIS: error= 9.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68333165496 IErMin= 2 ErrMin= 6.92D-04 ErrMax= 9.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 8.24D-04 IDIUse=3 WtCom= 2.42D-01 WtEn= 7.58D-01 Coeff-Com: -0.442D-01 0.628D+00 0.416D+00 Coeff-En: 0.000D+00 0.401D+00 0.599D+00 Coeff: -0.107D-01 0.456D+00 0.554D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.07D-05 MaxDP=7.62D-03 DE=-2.64D-04 OVMax= 8.49D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.55D-05 CP: 9.99D-01 1.09D+00 3.05D-01 E= -3298.68388011792 Delta-E= -0.000548462958 Rises=F Damp=F DIIS: error= 8.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68388011792 IErMin= 2 ErrMin= 6.92D-04 ErrMax= 8.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-04 BMatP= 8.24D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.25D-03 Coeff-Com: -0.141D-01 0.168D+00 0.390D+00 0.456D+00 Coeff-En: 0.000D+00 0.000D+00 0.344D+00 0.656D+00 Coeff: -0.140D-01 0.167D+00 0.390D+00 0.457D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=3.45D-03 DE=-5.48D-04 OVMax= 4.36D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.15D-06 CP: 9.99D-01 1.09D+00 5.94D-01 5.49D-01 E= -3298.68430988206 Delta-E= -0.000429764144 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68430988206 IErMin= 5 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 5.68D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: -0.370D-02 0.345D-01 0.185D+00 0.268D+00 0.516D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.369D-02 0.345D-01 0.185D+00 0.268D+00 0.516D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=5.06D-04 DE=-4.30D-04 OVMax= 6.97D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.55D-06 CP: 9.99D-01 1.09D+00 5.89D-01 6.04D-01 7.05D-01 E= -3298.68431998130 Delta-E= -0.000010099237 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68431998130 IErMin= 6 ErrMin= 2.53D-05 ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-07 BMatP= 1.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-03-0.120D-01 0.153D-01 0.384D-01 0.209D+00 0.749D+00 Coeff: 0.517D-03-0.120D-01 0.153D-01 0.384D-01 0.209D+00 0.749D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=9.88D-05 DE=-1.01D-05 OVMax= 1.53D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.88D-07 CP: 9.99D-01 1.09D+00 5.96D-01 6.14D-01 7.51D-01 CP: 7.95D-01 E= -3298.68432049407 Delta-E= -0.000000512769 Rises=F Damp=F DIIS: error= 6.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68432049407 IErMin= 7 ErrMin= 6.57D-06 ErrMax= 6.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-08 BMatP= 5.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-03-0.787D-02-0.965D-03 0.702D-02 0.844D-01 0.391D+00 Coeff-Com: 0.526D+00 Coeff: 0.440D-03-0.787D-02-0.965D-03 0.702D-02 0.844D-01 0.391D+00 Coeff: 0.526D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=3.94D-05 DE=-5.13D-07 OVMax= 5.73D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.12D-07 CP: 9.99D-01 1.09D+00 5.96D-01 6.16D-01 7.60D-01 CP: 8.40D-01 7.04D-01 E= -3298.68432055204 Delta-E= -0.000000057973 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68432055204 IErMin= 8 ErrMin= 2.81D-06 ErrMax= 2.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 7.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-03-0.274D-02-0.254D-02-0.122D-02 0.191D-01 0.118D+00 Coeff-Com: 0.299D+00 0.570D+00 Coeff: 0.175D-03-0.274D-02-0.254D-02-0.122D-02 0.191D-01 0.118D+00 Coeff: 0.299D+00 0.570D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=1.55D-05 DE=-5.80D-08 OVMax= 1.85D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 9.99D-01 1.09D+00 5.96D-01 6.16D-01 7.66D-01 CP: 8.51D-01 7.73D-01 7.89D-01 E= -3298.68432055942 Delta-E= -0.000000007378 Rises=F Damp=F DIIS: error= 8.65D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68432055942 IErMin= 9 ErrMin= 8.65D-07 ErrMax= 8.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-04-0.494D-04-0.141D-02-0.227D-02-0.569D-02-0.836D-02 Coeff-Com: 0.731D-01 0.340D+00 0.605D+00 Coeff: 0.172D-04-0.494D-04-0.141D-02-0.227D-02-0.569D-02-0.836D-02 Coeff: 0.731D-01 0.340D+00 0.605D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.82D-08 MaxDP=4.71D-06 DE=-7.38D-09 OVMax= 8.02D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.35D-08 CP: 9.99D-01 1.09D+00 5.97D-01 6.16D-01 7.66D-01 CP: 8.54D-01 7.97D-01 8.71D-01 7.31D-01 E= -3298.68432056066 Delta-E= -0.000000001244 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68432056066 IErMin=10 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-11 BMatP= 1.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-05 0.213D-03-0.450D-03-0.969D-03-0.434D-02-0.139D-01 Coeff-Com: 0.880D-02 0.110D+00 0.281D+00 0.620D+00 Coeff: -0.645D-05 0.213D-03-0.450D-03-0.969D-03-0.434D-02-0.139D-01 Coeff: 0.880D-02 0.110D+00 0.281D+00 0.620D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.35D-06 DE=-1.24D-09 OVMax= 2.72D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 9.99D-01 1.09D+00 5.97D-01 6.16D-01 7.66D-01 CP: 8.55D-01 8.05D-01 8.85D-01 7.60D-01 7.05D-01 E= -3298.68432056082 Delta-E= -0.000000000162 Rises=F Damp=F DIIS: error= 9.06D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.68432056082 IErMin=11 ErrMin= 9.06D-08 ErrMax= 9.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 9.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-05 0.124D-03-0.135D-03-0.354D-03-0.197D-02-0.708D-02 Coeff-Com: -0.124D-02 0.328D-01 0.107D+00 0.355D+00 0.517D+00 Coeff: -0.504D-05 0.124D-03-0.135D-03-0.354D-03-0.197D-02-0.708D-02 Coeff: -0.124D-02 0.328D-01 0.107D+00 0.355D+00 0.517D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.78D-09 MaxDP=6.18D-07 DE=-1.62D-10 OVMax= 1.14D-06 Error on total polarization charges = 0.01305 SCF Done: E(RB3LYP) = -3298.68432056 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0283 KE= 3.207752916477D+03 PE=-2.277438352228D+04 EE= 8.765307784115D+03 Leave Link 502 at Sat Jan 4 23:53:48 2025, MaxMem= 4026531840 cpu: 1790.2 elap: 79.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:53:48 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= 42778 NPrTT= 267116 LenC2= 26597 LenP2D= 81398. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 319 Leave Link 701 at Sat Jan 4 23:53:51 2025, MaxMem= 4026531840 cpu: 70.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:53:51 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:54:04 2025, MaxMem= 4026531840 cpu: 291.8 elap: 12.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 1.99644189D+00-8.87297372D+00-1.51391298D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000622512 0.000369567 0.000612947 2 6 0.001263516 0.000537640 -0.000201329 3 6 -0.006458411 -0.003582702 0.000361351 4 8 0.001509039 0.002296447 0.001895705 5 6 0.000213188 0.000128860 -0.000517843 6 16 0.000437272 0.001004073 -0.000372082 7 1 0.000177640 -0.000112451 -0.000303520 8 1 0.000006668 -0.000131640 -0.000065479 9 1 0.000184399 0.000133218 0.000146243 10 1 -0.000225498 0.000089760 -0.000055303 11 7 -0.000459939 0.000063543 0.000777308 12 6 0.000252740 -0.000914208 -0.000879922 13 6 0.000269463 0.001736418 -0.001286367 14 8 0.000765815 -0.001366941 -0.000032572 15 6 0.001030838 0.000291993 -0.000288292 16 16 -0.000323381 -0.000352689 -0.000503518 17 1 0.000105703 -0.001372837 -0.000695707 18 1 0.000012294 0.000719780 -0.000651477 19 1 0.000103185 -0.000192018 -0.000277842 20 1 -0.000537508 0.000867110 0.000249253 21 7 0.000144356 0.000444111 0.000772049 22 6 0.000278882 -0.000272233 -0.000602522 23 6 -0.002437859 0.000554251 -0.000118372 24 8 -0.000896393 0.000884306 -0.000968704 25 6 0.000266769 -0.000019773 0.000649436 26 6 0.000337268 0.000812049 -0.000265671 27 7 0.000162182 -0.000144933 -0.000107350 28 6 -0.000014150 -0.000224813 0.001011067 29 6 0.000206225 0.000733590 0.000269884 30 7 0.000029395 -0.001307172 -0.001285104 31 1 -0.000229451 0.000112098 -0.000149812 32 1 -0.000184222 -0.000701767 0.000394137 33 1 0.000363788 0.000168415 -0.000201046 34 1 -0.000035085 -0.000056411 -0.000153447 35 1 0.000060945 0.000160009 -0.000224200 36 1 -0.000153528 0.000016752 -0.000078008 37 1 -0.000112027 0.000016889 -0.000096039 38 7 0.002086729 -0.001268909 -0.000202156 39 6 0.000998664 0.000086188 -0.000250195 40 6 -0.001479514 0.001015099 0.000497842 41 8 0.000880022 -0.000249350 0.000420734 42 6 0.000208320 0.000038152 -0.000145226 43 6 0.000630024 -0.000726496 0.000057532 44 7 0.000091144 0.000274866 0.000089945 45 6 -0.000535843 -0.000285021 0.000261039 46 6 -0.000007527 0.000383691 -0.000390446 47 7 -0.000053786 -0.000151321 -0.000324212 48 1 -0.000071295 -0.000462735 -0.000027142 49 1 -0.000819667 -0.000262030 -0.000682167 50 1 0.000003422 -0.000175528 -0.000349337 51 1 0.000103407 0.000278756 -0.000142066 52 1 0.000137338 -0.000023240 0.000249550 53 1 0.000113834 -0.000114852 0.000098908 54 1 -0.000013969 0.000007305 0.000025872 55 30 -0.001958088 -0.000572679 0.002014822 56 6 -0.000036223 0.000203631 0.000117174 57 8 0.000137347 -0.000132183 0.000021588 58 6 0.000022788 -0.000132705 -0.000104507 59 1 0.000105885 -0.000053172 0.000064258 60 1 0.000131825 0.000085002 0.000046682 61 1 -0.000019608 0.000016784 0.000038088 62 7 0.001836595 0.001238614 0.000922222 63 1 0.000094094 -0.000004614 0.000130398 64 1 -0.000104075 0.000088210 -0.000163014 65 6 -0.000032827 -0.001105313 -0.000069067 66 8 -0.000178403 0.000620452 0.000251831 67 6 -0.000023247 0.000223671 0.000160311 68 1 -0.000029673 0.000050895 -0.000079594 69 1 0.000023251 0.000137939 0.000046449 70 1 0.000005487 -0.000040340 -0.000031096 71 7 0.002177743 -0.001454135 0.000072815 72 1 -0.001748780 0.001278562 -0.000457724 73 1 0.000092495 -0.000085915 0.000000732 74 6 0.000310179 0.000106025 0.000653020 75 8 -0.000301449 -0.000318066 -0.000211873 76 6 -0.000177087 -0.000015778 -0.000187622 77 1 0.000000257 -0.000149357 0.000052121 78 1 -0.000020966 -0.000051490 -0.000055779 79 1 0.000004000 0.000047336 0.000005388 80 7 0.000329078 0.000139012 -0.000580805 81 1 0.000200822 0.000344862 0.000026568 82 1 -0.000196217 0.000108606 0.000067462 83 6 -0.003119647 -0.002007248 0.001346005 84 8 0.001089916 0.000853321 -0.000178216 85 6 0.000835142 0.000847139 -0.000178927 86 1 0.000269605 -0.000006768 -0.000352890 87 1 0.000307176 -0.000350993 0.000461809 88 1 0.000017153 0.000008191 0.000130744 89 7 0.000685006 0.000668289 0.000081195 90 1 0.000055560 -0.000189477 0.000062699 91 1 0.000206956 -0.000149177 -0.000069592 ------------------------------------------------------------------- Cartesian Forces: Max 0.006458411 RMS 0.000788253 Leave Link 716 at Sat Jan 4 23:54:04 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 0.015534813 RMS 0.002215599 Search for a local minimum. Step number 28 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22156D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 26 28 DE= -1.44D-03 DEPred=-2.43D-03 R= 5.93D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-01 DXNew= 1.1746D+00 2.0257D+00 Trust test= 5.93D-01 RLast= 6.75D-01 DXMaxT set to 1.17D+00 ITU= 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 ITU= 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.00245 0.00321 0.00374 0.00385 Eigenvalues --- 0.00413 0.00427 0.00457 0.00460 0.00482 Eigenvalues --- 0.00492 0.00518 0.00620 0.00645 0.00660 Eigenvalues --- 0.00660 0.00664 0.00782 0.00898 0.01098 Eigenvalues --- 0.01214 0.01249 0.01288 0.01338 0.01369 Eigenvalues --- 0.01404 0.01416 0.01423 0.01427 0.01474 Eigenvalues --- 0.01478 0.01535 0.01702 0.01756 0.01831 Eigenvalues --- 0.01892 0.02073 0.02102 0.02131 0.02140 Eigenvalues --- 0.02166 0.02205 0.02241 0.02296 0.02333 Eigenvalues --- 0.02352 0.02370 0.02383 0.02440 0.02472 Eigenvalues --- 0.02483 0.02494 0.02524 0.02546 0.02551 Eigenvalues --- 0.02578 0.02859 0.03054 0.03511 0.03748 Eigenvalues --- 0.03893 0.04020 0.04267 0.04451 0.04652 Eigenvalues --- 0.04783 0.04924 0.05017 0.05105 0.05365 Eigenvalues --- 0.05390 0.05523 0.05617 0.05896 0.05919 Eigenvalues --- 0.06012 0.06377 0.06401 0.06560 0.06604 Eigenvalues --- 0.06695 0.06830 0.06966 0.06978 0.06984 Eigenvalues --- 0.07046 0.07565 0.07579 0.07582 0.07607 Eigenvalues --- 0.08859 0.09520 0.09642 0.10460 0.10823 Eigenvalues --- 0.11215 0.11271 0.11776 0.12246 0.12661 Eigenvalues --- 0.13046 0.13081 0.13339 0.13870 0.14651 Eigenvalues --- 0.14962 0.15496 0.15581 0.15774 0.15870 Eigenvalues --- 0.15935 0.15963 0.15978 0.15989 0.15995 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16003 0.16005 0.16010 Eigenvalues --- 0.16020 0.16041 0.16064 0.16208 0.16492 Eigenvalues --- 0.17134 0.17400 0.17706 0.18025 0.18158 Eigenvalues --- 0.18830 0.19076 0.19764 0.20736 0.21146 Eigenvalues --- 0.21577 0.21841 0.21988 0.22041 0.22064 Eigenvalues --- 0.22528 0.22692 0.22776 0.23030 0.23246 Eigenvalues --- 0.23461 0.23649 0.23840 0.24260 0.24829 Eigenvalues --- 0.24909 0.24947 0.24975 0.24983 0.24989 Eigenvalues --- 0.24997 0.25008 0.25051 0.25104 0.25170 Eigenvalues --- 0.25184 0.25372 0.25422 0.25572 0.26397 Eigenvalues --- 0.27212 0.28713 0.28968 0.29113 0.29253 Eigenvalues --- 0.29546 0.29645 0.30295 0.30943 0.31545 Eigenvalues --- 0.31552 0.31556 0.31577 0.31818 0.32002 Eigenvalues --- 0.33187 0.33308 0.33423 0.33698 0.34683 Eigenvalues --- 0.34726 0.34779 0.34807 0.34812 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.34819 0.35397 0.35828 0.35913 0.35933 Eigenvalues --- 0.35964 0.36003 0.36008 0.36030 0.36037 Eigenvalues --- 0.36053 0.36072 0.36100 0.36112 0.36123 Eigenvalues --- 0.36143 0.36446 0.36822 0.37132 0.40993 Eigenvalues --- 0.42116 0.44435 0.44979 0.45911 0.45964 Eigenvalues --- 0.45968 0.45970 0.45973 0.45975 0.45976 Eigenvalues --- 0.46074 0.47725 0.48146 0.49032 0.50826 Eigenvalues --- 0.51243 0.51334 0.51369 0.51490 0.51614 Eigenvalues --- 0.53397 0.54110 0.54273 0.54783 0.55184 Eigenvalues --- 0.55431 0.56063 0.56375 0.56615 0.58255 Eigenvalues --- 0.58365 0.59072 0.91489 0.91500 0.91521 Eigenvalues --- 0.92962 0.96510 0.97090 0.97443 0.97871 Eigenvalues --- 2.42514 2.74428 RFO step: Lambda=-1.92862425D-03 EMin= 8.61170418D-04 Quartic linear search produced a step of -0.22334. Iteration 1 RMS(Cart)= 0.09433539 RMS(Int)= 0.00100320 Iteration 2 RMS(Cart)= 0.00243820 RMS(Int)= 0.00003992 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00003991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003991 ITry= 1 IFail=0 DXMaxC= 4.69D-01 DCOld= 1.00D+10 DXMaxT= 1.17D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75377 0.00125 0.00034 0.00160 0.00194 2.75572 R2 1.91211 -0.00031 -0.00023 -0.00044 -0.00066 1.91144 R3 2.57677 0.00026 0.00020 0.00018 0.00038 2.57716 R4 2.90167 0.00060 0.00053 -0.00223 -0.00170 2.89997 R5 2.91443 -0.00198 -0.00076 0.00126 0.00050 2.91493 R6 2.06276 0.00013 0.00012 -0.00063 -0.00051 2.06225 R7 2.34275 0.00257 -0.00081 0.00179 0.00098 2.34372 R8 2.54117 -0.00100 -0.00040 -0.00094 -0.00133 2.53984 R9 3.49785 0.00128 0.00014 -0.00044 -0.00030 3.49755 R10 2.06726 0.00004 -0.00001 0.00021 0.00020 2.06746 R11 2.06660 0.00006 0.00022 -0.00013 0.00009 2.06669 R12 4.38674 -0.00197 0.00074 -0.00191 -0.00118 4.38556 R13 2.76712 -0.00141 -0.00088 -0.00103 -0.00192 2.76520 R14 1.91266 0.00060 -0.00037 0.00145 0.00108 1.91375 R15 2.57725 -0.00001 0.00043 0.00012 0.00055 2.57781 R16 2.91166 -0.00016 0.00120 -0.00209 -0.00089 2.91077 R17 2.90936 -0.00255 -0.00028 0.00066 0.00038 2.90975 R18 2.06002 -0.00010 0.00025 -0.00139 -0.00114 2.05887 R19 2.32792 -0.00053 0.00003 -0.00051 -0.00048 2.32744 R20 2.56164 0.00067 -0.00000 -0.00376 -0.00376 2.55788 R21 3.49950 0.00189 0.00139 -0.00018 0.00121 3.50071 R22 2.06862 0.00005 0.00020 0.00008 0.00028 2.06890 R23 2.06624 -0.00077 0.00006 -0.00074 -0.00068 2.06556 R24 4.41424 -0.00330 0.00031 -0.00493 -0.00462 4.40962 R25 2.74968 -0.00018 0.00009 -0.00079 -0.00069 2.74899 R26 1.91245 -0.00027 -0.00023 -0.00029 -0.00052 1.91193 R27 2.58732 0.00043 0.00039 -0.00000 0.00038 2.58771 R28 2.90753 0.00326 0.00143 0.00042 0.00185 2.90938 R29 2.93197 0.00229 0.00143 -0.00013 0.00129 2.93326 R30 2.06721 0.00021 0.00028 0.00021 0.00049 2.06771 R31 2.33693 0.00125 0.00010 0.00038 0.00048 2.33741 R32 2.54217 0.00011 -0.00071 -0.00124 -0.00195 2.54021 R33 2.82272 -0.00152 0.00013 0.00006 0.00020 2.82291 R34 2.07388 -0.00008 -0.00022 0.00013 -0.00009 2.07379 R35 2.06907 0.00010 0.00034 -0.00048 -0.00014 2.06893 R36 2.61712 -0.00073 -0.00019 0.00009 -0.00009 2.61702 R37 2.59329 -0.00057 -0.00026 -0.00036 -0.00062 2.59267 R38 2.55278 -0.00122 0.00007 -0.00012 -0.00005 2.55272 R39 1.91327 -0.00027 -0.00028 0.00021 -0.00007 1.91320 R40 2.61381 -0.00133 -0.00031 -0.00047 -0.00078 2.61303 R41 2.04113 -0.00001 0.00003 -0.00005 -0.00002 2.04111 R42 2.50511 -0.00038 -0.00008 -0.00030 -0.00038 2.50473 R43 2.04034 0.00000 -0.00001 -0.00004 -0.00005 2.04029 R44 4.02199 -0.00174 -0.00225 0.00152 -0.00073 4.02127 R45 2.74366 0.00191 0.00063 -0.00102 -0.00040 2.74326 R46 1.92647 0.00023 0.00010 0.00122 0.00132 1.92779 R47 2.58740 0.00085 0.00010 0.00202 0.00212 2.58952 R48 2.92062 -0.00135 -0.00085 0.00101 0.00016 2.92077 R49 2.92808 -0.00089 0.00087 -0.00478 -0.00391 2.92417 R50 2.06907 0.00008 -0.00011 0.00086 0.00075 2.06982 R51 2.32844 -0.00064 0.00002 -0.00023 -0.00021 2.32822 R52 2.55164 -0.00058 -0.00032 -0.00146 -0.00178 2.54986 R53 2.82395 -0.00071 -0.00024 -0.00058 -0.00082 2.82313 R54 2.07097 0.00016 -0.00010 0.00039 0.00029 2.07126 R55 2.06642 0.00016 0.00022 -0.00056 -0.00034 2.06609 R56 2.61709 0.00184 -0.00002 0.00045 0.00039 2.61748 R57 2.59276 -0.00381 -0.00040 0.00030 -0.00011 2.59265 R58 2.55592 0.00154 0.00004 -0.00014 -0.00012 2.55580 R59 1.91319 -0.00024 -0.00023 0.00009 -0.00014 1.91304 R60 2.61253 -0.00132 0.00001 -0.00017 -0.00012 2.61241 R61 2.03970 0.00018 -0.00003 -0.00048 -0.00051 2.03919 R62 2.50639 -0.00018 0.00002 0.00040 0.00045 2.50684 R63 2.03994 0.00000 -0.00006 0.00022 0.00015 2.04009 R64 4.03139 -0.00211 -0.00143 0.00184 0.00041 4.03180 R65 2.32897 0.00008 -0.00031 0.00088 0.00057 2.32954 R66 2.87019 0.00018 0.00034 0.00092 0.00127 2.87146 R67 2.07090 -0.00001 0.00006 -0.00017 -0.00011 2.07080 R68 2.06601 0.00004 0.00011 -0.00026 -0.00015 2.06586 R69 2.06609 -0.00002 -0.00009 0.00034 0.00025 2.06634 R70 1.90815 -0.00007 0.00006 -0.00045 -0.00039 1.90775 R71 1.91304 0.00016 -0.00003 0.00070 0.00066 1.91370 R72 2.32915 0.00036 -0.00026 0.00100 0.00074 2.32989 R73 2.87141 0.00019 0.00010 0.00086 0.00097 2.87237 R74 2.07083 -0.00001 0.00010 -0.00030 -0.00020 2.07063 R75 2.06633 -0.00005 0.00009 -0.00054 -0.00045 2.06588 R76 2.06635 0.00001 -0.00016 0.00061 0.00045 2.06680 R77 1.92467 -0.00035 -0.00130 0.00044 -0.00086 1.92381 R78 1.91195 0.00007 -0.00010 0.00022 0.00013 1.91208 R79 2.32493 0.00017 -0.00008 0.00020 0.00012 2.32505 R80 2.86527 0.00009 0.00004 0.00095 0.00099 2.86626 R81 2.07086 0.00003 0.00008 -0.00013 -0.00005 2.07080 R82 2.06577 -0.00002 0.00003 -0.00026 -0.00023 2.06555 R83 2.06558 -0.00001 -0.00013 0.00046 0.00033 2.06591 R84 1.90998 -0.00020 -0.00002 0.00008 0.00006 1.91004 R85 1.91124 0.00005 0.00009 0.00021 0.00030 1.91154 R86 2.32801 -0.00008 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0.00083 -0.01318 0.06653 0.05331 3.12948 D39 -2.13147 -0.00164 -0.00657 0.03059 0.02405 -2.10742 D40 1.93191 0.00180 -0.00652 0.03244 0.02595 1.95786 D41 -0.14522 0.00055 -0.00494 0.02898 0.02406 -0.12116 D42 0.02711 0.00032 -0.00277 0.02025 0.01752 0.04463 D43 -3.13043 0.00010 -0.00452 0.01919 0.01470 -3.11574 D44 3.08808 -0.00004 0.00557 -0.01807 -0.01254 3.07555 D45 -0.06946 -0.00026 0.00381 -0.01914 -0.01536 -0.08482 D46 1.92625 0.00144 -0.00140 0.10754 0.10613 2.03238 D47 -1.15228 0.00096 -0.01384 0.11823 0.10441 -1.04787 D48 -2.18637 -0.00026 -0.00230 0.10227 0.09997 -2.08640 D49 1.01829 -0.00073 -0.01474 0.11296 0.09825 1.11654 D50 -0.07191 0.00100 0.00092 0.10416 0.10505 0.03313 D51 3.13275 0.00053 -0.01153 0.11485 0.10332 -3.04712 D52 3.09681 0.00057 0.02446 -0.03902 -0.01456 3.08225 D53 -1.07059 0.00120 0.02087 -0.02726 -0.00638 -1.07696 D54 0.96607 0.00018 0.01695 -0.02702 -0.01006 0.95601 D55 0.92865 0.00204 0.02651 -0.04097 -0.01447 0.91418 D56 3.04444 0.00268 0.02292 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-0.01507 -1.29999 D75 2.83002 -0.00058 0.00606 -0.01944 -0.01339 2.81664 D76 0.74214 -0.00012 0.00687 -0.02038 -0.01351 0.72863 D77 0.10738 0.00014 0.00022 0.00653 0.00675 0.11413 D78 -3.06463 -0.00000 -0.00176 0.00385 0.00209 -3.06254 D79 3.01516 0.00011 -0.00140 0.00779 0.00638 3.02154 D80 -0.15685 -0.00003 -0.00338 0.00511 0.00173 -0.15513 D81 2.65594 -0.00030 -0.00551 -0.00025 -0.00576 2.65017 D82 -0.52984 -0.00058 -0.00598 -0.00055 -0.00652 -0.53637 D83 -1.48160 -0.00034 -0.00720 0.00058 -0.00662 -1.48821 D84 1.61581 -0.00061 -0.00766 0.00028 -0.00738 1.60843 D85 0.58312 0.00002 -0.00466 0.00058 -0.00408 0.57904 D86 -2.60266 -0.00026 -0.00513 0.00029 -0.00484 -2.60750 D87 -3.11740 -0.00019 -0.00577 0.02529 0.01952 -3.09788 D88 -0.97738 0.00002 -0.00412 0.02694 0.02282 -0.95456 D89 1.04464 0.00062 -0.00557 0.02726 0.02170 1.06634 D90 0.98133 -0.00129 -0.00525 0.02457 0.01932 1.00065 D91 3.12134 -0.00108 -0.00360 0.02623 0.02263 -3.13922 D92 -1.13981 -0.00048 -0.00504 0.02655 0.02150 -1.11831 D93 -1.03278 -0.00101 -0.00793 0.02448 0.01655 -1.01623 D94 1.10723 -0.00080 -0.00628 0.02614 0.01986 1.12709 D95 3.12926 -0.00020 -0.00772 0.02646 0.01873 -3.13519 D96 0.15739 -0.00015 -0.00321 -0.00467 -0.00788 0.14951 D97 3.12327 0.00001 -0.00217 -0.00461 -0.00678 3.11649 D98 -3.03037 -0.00037 -0.00367 -0.00492 -0.00858 -3.03895 D99 -0.06449 -0.00021 -0.00262 -0.00486 -0.00748 -0.07197 D100 1.18764 -0.00135 0.00968 -0.00017 0.00951 1.19715 D101 -1.93698 0.00005 0.01190 -0.00482 0.00709 -1.92989 D102 -0.92287 -0.00107 0.00750 -0.00175 0.00575 -0.91712 D103 2.23570 0.00034 0.00972 -0.00640 0.00332 2.23902 D104 -2.96215 -0.00163 0.00880 -0.00230 0.00650 -2.95565 D105 0.19642 -0.00022 0.01102 -0.00695 0.00408 0.20049 D106 -3.11899 0.00300 0.00231 -0.00426 -0.00196 -3.12095 D107 0.03313 0.00113 0.00203 -0.00291 -0.00088 0.03225 D108 0.00941 0.00190 0.00056 -0.00063 -0.00007 0.00934 D109 -3.12166 0.00003 0.00029 0.00072 0.00101 -3.12066 D110 3.11880 -0.00357 -0.00211 -0.00293 -0.00505 3.11375 D111 -0.02598 -0.00034 -0.00172 0.00548 0.00376 -0.02222 D112 -0.00822 -0.00235 -0.00022 -0.00691 -0.00712 -0.01534 D113 3.13018 0.00088 0.00017 0.00151 0.00169 3.13187 D114 -0.00741 -0.00076 -0.00073 0.00830 0.00757 0.00017 D115 -3.14117 -0.00169 -0.00050 -0.00240 -0.00290 3.13912 D116 3.12383 0.00108 -0.00046 0.00698 0.00652 3.13035 D117 -0.00993 0.00015 -0.00024 -0.00372 -0.00396 -0.01389 D118 0.00399 0.00194 -0.00021 0.01194 0.01173 0.01572 D119 -2.96793 0.00427 0.00477 0.00574 0.01053 -2.95740 D120 -3.13469 -0.00101 -0.00057 0.00426 0.00369 -3.13100 D121 0.17657 0.00132 0.00441 -0.00193 0.00249 0.17907 D122 0.00214 -0.00071 0.00057 -0.01230 -0.01173 -0.00959 D123 2.96713 -0.00247 -0.00518 -0.00329 -0.00845 2.95868 D124 3.13568 0.00025 0.00034 -0.00129 -0.00096 3.13472 D125 -0.18252 -0.00151 -0.00542 0.00772 0.00232 -0.18020 D126 -0.49321 -0.00620 0.00996 -0.04234 -0.03236 -0.52557 D127 -2.91376 0.00062 0.00805 -0.03760 -0.02957 -2.94333 D128 1.37132 -0.00507 0.00995 -0.04205 -0.03212 1.33920 D129 2.85560 -0.00391 0.01632 -0.05146 -0.03511 2.82048 D130 0.43505 0.00290 0.01441 -0.04672 -0.03233 0.40272 D131 -1.56306 -0.00279 0.01630 -0.05117 -0.03488 -1.59794 D132 1.55897 -0.00016 0.00664 -0.02408 -0.01746 1.54152 D133 -0.61612 -0.00001 0.00864 -0.02337 -0.01477 -0.63088 D134 -2.69284 -0.00039 0.00482 -0.02250 -0.01769 -2.71053 D135 -1.88171 -0.00010 0.01626 -0.05181 -0.03553 -1.91724 D136 2.22639 0.00006 0.01825 -0.05111 -0.03284 2.19355 D137 0.14966 -0.00032 0.01444 -0.05024 -0.03576 0.11390 D138 0.14918 -0.00046 -0.01096 0.00218 -0.00877 0.14041 D139 -3.04534 0.00067 -0.00254 0.02030 0.01782 -3.02753 D140 2.99201 -0.00041 -0.00169 -0.02605 -0.02779 2.96422 D141 -0.20251 0.00072 0.00673 -0.00793 -0.00121 -0.20372 D142 -3.07390 0.00143 -0.01256 0.05063 0.03807 -3.03583 D143 0.08753 0.00085 -0.01574 0.04939 0.03365 0.12118 D144 -0.87808 -0.00076 -0.01304 0.04917 0.03614 -0.84194 D145 2.28336 -0.00133 -0.01622 0.04794 0.03171 2.31507 D146 1.17617 0.00021 -0.01380 0.05074 0.03695 1.21312 D147 -1.94558 -0.00037 -0.01697 0.04950 0.03252 -1.91306 D148 -1.05935 -0.00068 -0.00561 0.00308 -0.00253 -1.06188 D149 1.04285 -0.00136 -0.00488 0.00603 0.00115 1.04400 D150 3.05891 -0.00120 -0.00420 0.00539 0.00118 3.06009 D151 2.99448 0.00034 -0.00341 0.00407 0.00066 2.99514 D152 -1.18650 -0.00034 -0.00268 0.00702 0.00434 -1.18215 D153 0.82956 -0.00017 -0.00200 0.00638 0.00438 0.83393 D154 0.98081 0.00025 -0.00046 0.00137 0.00091 0.98172 D155 3.08301 -0.00044 0.00027 0.00432 0.00459 3.08761 D156 -1.18412 -0.00027 0.00095 0.00368 0.00463 -1.17949 D157 0.02257 0.00018 0.00724 -0.01181 -0.00458 0.01799 D158 3.06749 0.00051 0.00102 0.01009 0.01110 3.07858 D159 -3.09842 -0.00041 0.00395 -0.01320 -0.00924 -3.10765 D160 -0.05350 -0.00007 -0.00228 0.00870 0.00644 -0.04706 D161 -1.39754 -0.00383 0.00981 -0.04387 -0.03405 -1.43159 D162 1.70755 -0.00390 0.01010 -0.03495 -0.02485 1.68271 D163 2.77548 -0.00149 0.00875 -0.04566 -0.03691 2.73857 D164 -0.40262 -0.00157 0.00904 -0.03673 -0.02770 -0.43032 D165 0.73056 -0.00157 0.00912 -0.04966 -0.04055 0.69001 D166 -2.44754 -0.00164 0.00940 -0.04074 -0.03134 -2.47888 D167 3.11348 0.00096 0.00018 0.01503 0.01520 3.12868 D168 -0.04583 0.00002 -0.00118 0.00972 0.00853 -0.03730 D169 0.00052 0.00110 -0.00002 0.00798 0.00796 0.00848 D170 3.12440 0.00016 -0.00139 0.00267 0.00128 3.12568 D171 -3.11005 -0.00046 -0.00086 -0.01166 -0.01253 -3.12258 D172 0.00348 -0.00044 -0.00009 -0.00337 -0.00347 0.00001 D173 0.00045 -0.00043 -0.00059 -0.00413 -0.00472 -0.00426 D174 3.11399 -0.00042 0.00017 0.00417 0.00434 3.11833 D175 -0.00136 -0.00141 0.00065 -0.00928 -0.00863 -0.00999 D176 3.13321 -0.00042 -0.00029 -0.00924 -0.00954 3.12368 D177 -3.12547 -0.00050 0.00200 -0.00403 -0.00204 -3.12751 D178 0.00910 0.00050 0.00105 -0.00400 -0.00295 0.00615 D179 -0.00127 -0.00040 0.00099 -0.00128 -0.00030 -0.00157 D180 -3.12624 -0.00050 -0.00775 0.04624 0.03848 -3.08776 D181 -3.11679 -0.00041 0.00028 -0.00897 -0.00870 -3.12549 D182 0.04142 -0.00051 -0.00846 0.03855 0.03009 0.07151 D183 0.00160 0.00110 -0.00099 0.00647 0.00548 0.00708 D184 3.12618 0.00097 0.00800 -0.04214 -0.03416 3.09201 D185 -3.13276 0.00008 -0.00002 0.00643 0.00642 -3.12634 D186 -0.00818 -0.00005 0.00897 -0.04218 -0.03322 -0.04141 D187 1.49985 0.00194 -0.01867 0.04296 0.02430 1.52415 D188 -2.34644 -0.00509 -0.01506 0.03114 0.01610 -2.33034 D189 -0.47229 -0.00331 -0.01703 0.03233 0.01530 -0.45700 D190 -1.62153 0.00195 -0.02932 0.10071 0.07139 -1.55014 D191 0.81536 -0.00508 -0.02570 0.08890 0.06319 0.87855 D192 2.68950 -0.00330 -0.02768 0.09009 0.06239 2.75190 D193 -1.86087 -0.00016 0.00748 -0.03627 -0.02878 -1.88966 D194 0.24959 -0.00010 0.00750 -0.03530 -0.02780 0.22178 D195 2.37778 -0.00010 0.00751 -0.03497 -0.02746 2.35032 D196 1.26352 -0.00003 0.00898 -0.03685 -0.02788 1.23565 D197 -2.90920 0.00003 0.00899 -0.03589 -0.02690 -2.93610 D198 -0.78101 0.00003 0.00900 -0.03556 -0.02656 -0.80757 D199 -1.88083 0.00003 0.01132 -0.04287 -0.03156 -1.91239 D200 0.23132 0.00005 0.01081 -0.04088 -0.03008 0.20125 D201 2.35900 0.00005 0.01121 -0.04143 -0.03023 2.32877 D202 1.24498 -0.00018 0.00959 -0.04388 -0.03429 1.21069 D203 -2.92605 -0.00016 0.00908 -0.04189 -0.03281 -2.95886 D204 -0.79837 -0.00016 0.00948 -0.04244 -0.03296 -0.83134 D205 -1.82008 -0.00000 0.00909 -0.03247 -0.02339 -1.84347 D206 0.28947 0.00006 0.00859 -0.03021 -0.02163 0.26784 D207 2.41817 0.00001 0.00878 -0.03077 -0.02198 2.39619 D208 1.29052 -0.00013 0.00710 -0.03522 -0.02812 1.26240 D209 -2.88311 -0.00007 0.00660 -0.03295 -0.02636 -2.90947 D210 -0.75441 -0.00011 0.00680 -0.03351 -0.02671 -0.78112 D211 -1.91864 -0.00049 0.00174 -0.03386 -0.03210 -1.95074 D212 0.20142 -0.00060 0.00060 -0.03094 -0.03033 0.17109 D213 2.32562 -0.00040 0.00257 -0.03365 -0.03106 2.29456 D214 1.17025 0.00063 0.01013 -0.01563 -0.00552 1.16474 D215 -2.99287 0.00051 0.00899 -0.01271 -0.00374 -2.99662 D216 -0.86867 0.00072 0.01096 -0.01542 -0.00448 -0.87315 Item Value Threshold Converged? Maximum Force 0.015535 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.468820 0.001800 NO RMS Displacement 0.095304 0.001200 NO Predicted change in Energy=-1.229295D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:54:04 2025, MaxMem= 4026531840 cpu: 2.7 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.424020 5.181265 -0.680849 2 6 0 2.165265 4.889971 -1.357025 3 6 0 1.494803 6.231197 -1.683482 4 8 0 1.275037 7.057290 -0.784883 5 6 0 1.259128 4.007186 -0.474435 6 16 0 -0.245218 3.405126 -1.368867 7 1 0 3.396210 5.864065 0.064891 8 1 0 2.428586 4.349508 -2.267790 9 1 0 1.856937 3.149809 -0.151203 10 1 0 0.969914 4.571104 0.416860 11 7 0 -0.960417 9.069533 0.567533 12 6 0 -1.406395 8.020074 1.484557 13 6 0 -0.373863 7.835767 2.612595 14 8 0 -0.666153 8.067853 3.786310 15 6 0 -1.729008 6.743169 0.686853 16 16 0 -2.211145 5.306735 1.752663 17 1 0 -0.119639 8.893258 0.031248 18 1 0 -2.305660 8.394454 1.972607 19 1 0 -2.544091 6.988845 -0.001555 20 1 0 -0.861367 6.460222 0.085279 21 7 0 -3.248374 -4.027757 1.858486 22 6 0 -3.454873 -2.590393 1.771903 23 6 0 -4.171694 -2.163067 0.478124 24 8 0 -4.864801 -1.138646 0.468498 25 6 0 -2.085310 -1.874589 1.917828 26 6 0 -2.159495 -0.382659 1.905846 27 7 0 -2.729402 0.370216 2.918885 28 6 0 -1.741156 0.537194 0.977841 29 6 0 -2.652813 1.675727 2.580434 30 7 0 -2.063720 1.813443 1.401108 31 1 0 -2.302407 -4.382509 1.912694 32 1 0 -4.121972 -2.276109 2.580260 33 1 0 -1.632461 -2.225936 2.853657 34 1 0 -1.425135 -2.188255 1.102697 35 1 0 -3.129584 0.014853 3.778289 36 1 0 -1.237119 0.368548 0.037556 37 1 0 -3.028302 2.476974 3.199068 38 7 0 -7.297786 0.475018 -0.292439 39 6 0 -7.595873 0.884920 -1.652761 40 6 0 -8.577160 -0.042520 -2.404981 41 8 0 -8.817361 0.141726 -3.599253 42 6 0 -6.304856 1.041508 -2.491337 43 6 0 -5.361769 2.071827 -1.961365 44 7 0 -5.473820 3.432131 -2.197060 45 6 0 -4.260397 1.946004 -1.152998 46 6 0 -4.465115 4.064461 -1.555303 47 7 0 -3.709767 3.189449 -0.904474 48 1 0 -6.522118 -0.171390 -0.146875 49 1 0 -8.101535 1.853351 -1.574425 50 1 0 -5.779907 0.079644 -2.515978 51 1 0 -6.608444 1.267167 -3.517141 52 1 0 -6.174999 3.884577 -2.770185 53 1 0 -3.848680 1.043218 -0.728846 54 1 0 -4.313024 5.132693 -1.590194 55 30 0 -1.934078 3.574617 0.213807 56 6 0 4.612925 4.612634 -1.031622 57 8 0 4.713378 3.785517 -1.940158 58 6 0 5.819844 5.084773 -0.238312 59 1 0 6.442301 5.715567 -0.882879 60 1 0 5.555832 5.654572 0.656521 61 1 0 6.417781 4.216066 0.050600 62 7 0 1.217178 6.474567 -2.975805 63 1 0 1.390622 5.793555 -3.700586 64 1 0 0.774648 7.347798 -3.234983 65 6 0 -1.680383 10.200261 0.314717 66 8 0 -2.749137 10.454291 0.874483 67 6 0 -1.061486 11.152468 -0.695557 68 1 0 -0.716503 12.051217 -0.172242 69 1 0 -0.217670 10.721600 -1.240947 70 1 0 -1.830852 11.461677 -1.408752 71 7 0 0.872220 7.480777 2.220909 72 1 0 1.125371 7.246740 1.263028 73 1 0 1.572303 7.350887 2.939802 74 6 0 -4.295507 -4.864331 2.139183 75 8 0 -5.447849 -4.438381 2.205991 76 6 0 -3.952295 -6.331674 2.311421 77 1 0 -4.284261 -6.880918 1.423189 78 1 0 -2.884017 -6.514217 2.453543 79 1 0 -4.503890 -6.725283 3.169309 80 7 0 -3.951249 -2.924515 -0.607479 81 1 0 -3.451649 -3.800379 -0.537636 82 1 0 -4.415633 -2.699714 -1.477558 83 6 0 -7.757937 1.185965 0.784859 84 8 0 -8.559582 2.115653 0.676662 85 6 0 -7.238131 0.726081 2.134990 86 1 0 -8.066602 0.289659 2.703970 87 1 0 -6.431960 -0.005439 2.052329 88 1 0 -6.882294 1.598039 2.692383 89 7 0 -9.145889 -1.024057 -1.674350 90 1 0 -8.943190 -1.122335 -0.690474 91 1 0 -9.837064 -1.625871 -2.101248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0666062 0.0268015 0.0229676 Leave Link 202 at Sat Jan 4 23:54:04 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7522.7189703855 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6854 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.15D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 487 GePol: Fraction of low-weight points (<1% of avg) = 7.11% GePol: Cavity surface area = 866.317 Ang**2 GePol: Cavity volume = 972.571 Ang**3 Leave Link 301 at Sat Jan 4 23:54:04 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 26637 LenP2D= 81703. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 785 785 785 785 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:54:05 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:54:05 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.000913 0.004974 -0.000260 Rot= 1.000000 -0.000540 -0.000036 -0.000460 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39274947756 Leave Link 401 at Sat Jan 4 23:54:08 2025, MaxMem= 4026531840 cpu: 66.5 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 140931948. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 4406 2494. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 6849. Iteration 1 A^-1*A deviation from orthogonality is 5.76D-11 for 6850 6517. E= -3298.65976017806 DIIS: error= 2.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.65976017806 IErMin= 1 ErrMin= 2.72D-03 ErrMax= 2.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 1.47D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.768 Goal= None Shift= 0.000 GapD= 0.768 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.53D-04 MaxDP=1.75D-02 OVMax= 2.01D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.53D-04 CP: 1.00D+00 E= -3298.68523977433 Delta-E= -0.025479596274 Rises=F Damp=F DIIS: error= 3.81D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68523977433 IErMin= 2 ErrMin= 3.81D-04 ErrMax= 3.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-04 BMatP= 1.47D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.81D-03 Coeff-Com: -0.571D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.569D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.90D-05 MaxDP=5.41D-03 DE=-2.55D-02 OVMax= 8.30D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.57D-05 CP: 1.00D+00 1.07D+00 E= -3298.68520021311 Delta-E= 0.000039561221 Rises=F Damp=F DIIS: error= 8.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.68523977433 IErMin= 2 ErrMin= 3.81D-04 ErrMax= 8.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-04 BMatP= 2.73D-04 IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01 Coeff-Com: -0.479D-01 0.664D+00 0.383D+00 Coeff-En: 0.000D+00 0.533D+00 0.467D+00 Coeff: -0.121D-01 0.567D+00 0.446D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.62D-05 MaxDP=5.43D-03 DE= 3.96D-05 OVMax= 8.03D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.77D-05 CP: 1.00D+00 1.08D+00 3.13D-01 E= -3298.68556553792 Delta-E= -0.000365324806 Rises=F Damp=F DIIS: error= 3.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68556553792 IErMin= 4 ErrMin= 3.60D-04 ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-05 BMatP= 2.73D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 Coeff-Com: -0.132D-01 0.146D+00 0.299D+00 0.568D+00 Coeff-En: 0.000D+00 0.000D+00 0.181D+00 0.819D+00 Coeff: -0.131D-01 0.146D+00 0.298D+00 0.569D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.60D-03 DE=-3.65D-04 OVMax= 2.58D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.31D-06 CP: 1.00D+00 1.09D+00 4.94D-01 6.87D-01 E= -3298.68563834573 Delta-E= -0.000072807810 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68563834573 IErMin= 5 ErrMin= 3.15D-05 ErrMax= 3.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 9.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-02 0.202D-01 0.114D+00 0.271D+00 0.598D+00 Coeff: -0.279D-02 0.202D-01 0.114D+00 0.271D+00 0.598D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=2.20D-04 DE=-7.28D-05 OVMax= 2.51D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 1.09D+00 5.04D-01 7.28D-01 7.06D-01 E= -3298.68563984612 Delta-E= -0.000001500399 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68563984612 IErMin= 6 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 1.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-03-0.113D-01 0.147D-01 0.552D-01 0.296D+00 0.645D+00 Coeff: 0.400D-03-0.113D-01 0.147D-01 0.552D-01 0.296D+00 0.645D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.94D-07 MaxDP=6.59D-05 DE=-1.50D-06 OVMax= 8.38D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.12D-07 CP: 1.00D+00 1.09D+00 5.06D-01 7.35D-01 7.67D-01 CP: 6.49D-01 E= -3298.68564001703 Delta-E= -0.000000170905 Rises=F Damp=F DIIS: error= 7.52D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68564001703 IErMin= 7 ErrMin= 7.52D-06 ErrMax= 7.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 2.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-03-0.847D-02 0.114D-02 0.153D-01 0.141D+00 0.396D+00 Coeff-Com: 0.455D+00 Coeff: 0.436D-03-0.847D-02 0.114D-02 0.153D-01 0.141D+00 0.396D+00 Coeff: 0.455D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=3.20D-05 DE=-1.71D-07 OVMax= 3.62D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.09D+00 5.06D-01 7.37D-01 7.71D-01 CP: 7.05D-01 5.48D-01 E= -3298.68564004610 Delta-E= -0.000000029066 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68564004610 IErMin= 8 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 3.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03-0.332D-02-0.105D-02 0.199D-02 0.424D-01 0.141D+00 Coeff-Com: 0.248D+00 0.571D+00 Coeff: 0.191D-03-0.332D-02-0.105D-02 0.199D-02 0.424D-01 0.141D+00 Coeff: 0.248D+00 0.571D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.25D-08 MaxDP=7.68D-06 DE=-2.91D-08 OVMax= 9.21D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.68D-08 CP: 1.00D+00 1.09D+00 5.06D-01 7.37D-01 7.75D-01 CP: 7.13D-01 5.99D-01 7.50D-01 E= -3298.68564004833 Delta-E= -0.000000002234 Rises=F Damp=F DIIS: error= 5.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68564004833 IErMin= 9 ErrMin= 5.57D-07 ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-04-0.232D-03-0.746D-03-0.162D-02-0.246D-02 0.449D-02 Coeff-Com: 0.510D-01 0.310D+00 0.639D+00 Coeff: 0.240D-04-0.232D-03-0.746D-03-0.162D-02-0.246D-02 0.449D-02 Coeff: 0.510D-01 0.310D+00 0.639D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=2.25D-06 DE=-2.23D-09 OVMax= 3.08D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.09D+00 5.06D-01 7.37D-01 7.75D-01 CP: 7.15D-01 6.14D-01 8.28D-01 7.50D-01 E= -3298.68564004853 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 8.74D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68564004853 IErMin=10 ErrMin= 8.74D-08 ErrMax= 8.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 3.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-05 0.144D-03-0.251D-03-0.856D-03-0.419D-02-0.831D-02 Coeff-Com: 0.457D-02 0.980D-01 0.285D+00 0.626D+00 Coeff: -0.302D-05 0.144D-03-0.251D-03-0.856D-03-0.419D-02-0.831D-02 Coeff: 0.457D-02 0.980D-01 0.285D+00 0.626D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.17D-09 MaxDP=5.45D-07 DE=-1.96D-10 OVMax= 7.38D-07 Error on total polarization charges = 0.01309 SCF Done: E(RB3LYP) = -3298.68564005 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0283 KE= 3.207778770202D+03 PE=-2.281458615188D+04 EE= 8.785402771243D+03 Leave Link 502 at Sat Jan 4 23:55:22 2025, MaxMem= 4026531840 cpu: 1666.9 elap: 74.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:55:22 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= 42778 NPrTT= 267116 LenC2= 26637 LenP2D= 81703. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 309 Leave Link 701 at Sat Jan 4 23:55:25 2025, MaxMem= 4026531840 cpu: 70.6 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:55:25 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:55:37 2025, MaxMem= 4026531840 cpu: 294.6 elap: 12.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.05110522D+00-8.98746558D+00-1.69550002D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000151428 0.001142762 0.000532518 2 6 -0.000133728 -0.001001554 0.000062000 3 6 0.002706928 0.000519933 -0.001978663 4 8 -0.000881907 0.001823687 0.002998974 5 6 0.001110385 -0.000592861 0.000101597 6 16 0.000541106 0.001638459 -0.000050823 7 1 0.000273429 -0.000086156 -0.000026970 8 1 -0.000483556 -0.000301202 -0.000529114 9 1 -0.000053171 0.000008971 0.000133859 10 1 -0.000025069 -0.000041500 -0.000025466 11 7 -0.000815145 0.001397439 -0.000248516 12 6 0.000015956 0.000253141 -0.000613694 13 6 -0.000485816 0.002885069 -0.001231085 14 8 0.000017087 -0.001783960 0.000379200 15 6 0.001356137 -0.000271603 0.000018598 16 16 -0.000103165 0.000151835 -0.000893413 17 1 -0.000149074 -0.001327425 -0.001612142 18 1 -0.000564013 0.000501865 -0.000477233 19 1 -0.000096457 -0.000314503 0.000058815 20 1 -0.001002874 0.001060228 0.000621675 21 7 0.000224286 0.000027166 0.000715824 22 6 0.000282818 0.000304705 -0.000241294 23 6 -0.001701487 -0.000310896 0.000197061 24 8 -0.000420844 0.000496617 -0.000366981 25 6 0.000378138 -0.000139917 0.000279750 26 6 0.000480375 0.000274293 0.000196923 27 7 0.000382976 -0.000067711 0.000102087 28 6 -0.000826225 -0.000210484 0.000274593 29 6 -0.001050346 0.000456767 -0.000301627 30 7 0.001573541 -0.000776017 -0.000550531 31 1 0.000032996 -0.000047742 -0.000060211 32 1 0.000002377 -0.000515330 0.000070258 33 1 0.000102485 0.000281579 -0.000106930 34 1 0.000135421 -0.000138615 -0.000131668 35 1 0.000058720 0.000121545 -0.000143314 36 1 -0.000146361 -0.000098714 -0.000078211 37 1 -0.000076334 0.000019319 -0.000051155 38 7 -0.000142492 -0.000349116 0.000432264 39 6 -0.000268668 -0.000363894 0.000005108 40 6 -0.000729829 0.000373850 -0.000099839 41 8 0.000673087 0.000486357 -0.000105051 42 6 0.000050815 0.000355634 -0.000374375 43 6 0.000474721 -0.000489532 -0.000004200 44 7 0.000915007 -0.000053068 -0.000267918 45 6 -0.000468024 -0.000153867 -0.000270981 46 6 -0.000325978 0.000632125 0.000296596 47 7 0.000021702 -0.000234067 -0.000874151 48 1 -0.000261597 -0.000310148 0.000541008 49 1 -0.000410685 -0.000210344 -0.000468472 50 1 -0.000053524 -0.000017400 -0.000280011 51 1 0.000618946 0.000212657 -0.000387780 52 1 0.000130948 -0.000047628 0.000156694 53 1 -0.000007064 -0.000066269 0.000203491 54 1 -0.000147549 0.000017454 0.000230724 55 30 -0.002350516 -0.001037513 0.001868394 56 6 0.000035339 -0.000391560 -0.000348022 57 8 -0.000306478 0.000294303 0.000214445 58 6 -0.000330844 0.000135164 -0.000097156 59 1 0.000006260 -0.000078203 0.000008993 60 1 0.000029937 0.000085705 0.000083870 61 1 -0.000141179 -0.000058020 -0.000015832 62 7 -0.000104206 0.000308364 0.001608428 63 1 -0.000309904 -0.000379300 -0.000000978 64 1 -0.000111594 -0.000152331 0.000005991 65 6 0.000318073 -0.001245725 0.000545888 66 8 -0.000185362 0.000356430 0.000191128 67 6 0.000041802 -0.000031871 0.000172243 68 1 -0.000070296 0.000002654 0.000006515 69 1 0.000158381 -0.000057036 -0.000030763 70 1 -0.000012877 -0.000079608 0.000010254 71 7 0.003848484 -0.002465177 -0.000173147 72 1 -0.002207506 -0.000126735 -0.000107969 73 1 0.000195595 0.000182179 -0.000300275 74 6 -0.000191177 0.000007974 -0.000469477 75 8 -0.000324670 -0.000312618 0.000180334 76 6 0.000038640 0.000299325 0.000015509 77 1 -0.000022671 0.000060945 0.000027049 78 1 0.000070683 0.000015085 -0.000022794 79 1 0.000025455 0.000087152 0.000004698 80 7 0.000200784 -0.000081205 -0.000482841 81 1 -0.000014887 0.000135100 -0.000114471 82 1 0.000078021 0.000057466 -0.000009948 83 6 0.000192403 0.000164186 0.000815924 84 8 0.000056783 -0.000423700 -0.000473558 85 6 0.000162749 0.000009049 -0.000066749 86 1 0.000082387 -0.000115711 0.000051754 87 1 0.000220556 -0.000291520 0.000060058 88 1 -0.000232811 0.000138753 -0.000129169 89 7 0.000318401 0.000256124 0.000768873 90 1 0.000032674 -0.000439491 0.000391586 91 1 0.000225594 0.000049434 0.000053412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003848484 RMS 0.000672059 Leave Link 716 at Sat Jan 4 23:55:37 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. Internal Forces: Max 0.018665167 RMS 0.001819950 Search for a local minimum. Step number 29 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18199D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 DE= -1.32D-03 DEPred=-1.23D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 1.9754D+00 1.3449D+00 Trust test= 1.07D+00 RLast= 4.48D-01 DXMaxT set to 1.34D+00 ITU= 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 ITU= -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00246 0.00310 0.00369 0.00385 Eigenvalues --- 0.00404 0.00429 0.00440 0.00460 0.00486 Eigenvalues --- 0.00493 0.00518 0.00617 0.00650 0.00660 Eigenvalues --- 0.00660 0.00666 0.00888 0.01011 0.01094 Eigenvalues --- 0.01215 0.01245 0.01304 0.01347 0.01368 Eigenvalues --- 0.01405 0.01424 0.01426 0.01430 0.01472 Eigenvalues --- 0.01485 0.01576 0.01695 0.01768 0.01819 Eigenvalues --- 0.01900 0.02066 0.02122 0.02134 0.02156 Eigenvalues --- 0.02175 0.02216 0.02240 0.02298 0.02338 Eigenvalues --- 0.02359 0.02366 0.02423 0.02452 0.02471 Eigenvalues --- 0.02483 0.02493 0.02544 0.02548 0.02554 Eigenvalues --- 0.02730 0.03017 0.03068 0.03506 0.03895 Eigenvalues --- 0.04010 0.04091 0.04365 0.04433 0.04726 Eigenvalues --- 0.04771 0.04928 0.04975 0.05106 0.05345 Eigenvalues --- 0.05372 0.05467 0.05602 0.05915 0.05919 Eigenvalues --- 0.05993 0.06354 0.06393 0.06551 0.06598 Eigenvalues --- 0.06674 0.06848 0.06949 0.06962 0.06969 Eigenvalues --- 0.07025 0.07564 0.07578 0.07582 0.07610 Eigenvalues --- 0.08882 0.09508 0.09651 0.10455 0.10956 Eigenvalues --- 0.11247 0.11319 0.11784 0.12175 0.12653 Eigenvalues --- 0.13053 0.13074 0.13348 0.13775 0.14628 Eigenvalues --- 0.14919 0.15495 0.15615 0.15764 0.15819 Eigenvalues --- 0.15885 0.15936 0.15967 0.15986 0.15990 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16005 0.16009 Eigenvalues --- 0.16011 0.16030 0.16073 0.16179 0.16486 Eigenvalues --- 0.17065 0.17388 0.17750 0.18085 0.18146 Eigenvalues --- 0.18396 0.19080 0.19938 0.20693 0.21248 Eigenvalues --- 0.21657 0.21870 0.22030 0.22059 0.22088 Eigenvalues --- 0.22448 0.22703 0.22776 0.22964 0.23182 Eigenvalues --- 0.23459 0.23701 0.23842 0.24245 0.24826 Eigenvalues --- 0.24884 0.24956 0.24977 0.24989 0.24996 Eigenvalues --- 0.25004 0.25033 0.25048 0.25097 0.25147 Eigenvalues --- 0.25181 0.25322 0.25438 0.25865 0.26501 Eigenvalues --- 0.27168 0.28910 0.28979 0.29190 0.29262 Eigenvalues --- 0.29550 0.29697 0.30272 0.30880 0.31410 Eigenvalues --- 0.31547 0.31552 0.31561 0.31820 0.32002 Eigenvalues --- 0.33202 0.33356 0.33373 0.33540 0.34713 Eigenvalues --- 0.34766 0.34779 0.34808 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34817 Eigenvalues --- 0.34836 0.35433 0.35826 0.35930 0.35952 Eigenvalues --- 0.35971 0.36003 0.36013 0.36029 0.36034 Eigenvalues --- 0.36055 0.36090 0.36099 0.36112 0.36129 Eigenvalues --- 0.36143 0.36447 0.36798 0.38717 0.41083 Eigenvalues --- 0.42318 0.44496 0.45010 0.45826 0.45965 Eigenvalues --- 0.45967 0.45969 0.45973 0.45974 0.45978 Eigenvalues --- 0.46032 0.47849 0.48241 0.48948 0.51113 Eigenvalues --- 0.51248 0.51294 0.51374 0.51477 0.51668 Eigenvalues --- 0.53266 0.54070 0.54389 0.54655 0.55231 Eigenvalues --- 0.55329 0.56069 0.56371 0.56629 0.58257 Eigenvalues --- 0.58377 0.58888 0.91484 0.91510 0.91525 Eigenvalues --- 0.92957 0.96489 0.97005 0.97440 0.97870 Eigenvalues --- 1.55291 2.65459 RFO step: Lambda=-3.72076546D-03 EMin= 7.77414049D-04 Quartic linear search produced a step of 0.23826. Iteration 1 RMS(Cart)= 0.15559801 RMS(Int)= 0.00377226 Iteration 2 RMS(Cart)= 0.00929705 RMS(Int)= 0.00008666 Iteration 3 RMS(Cart)= 0.00004790 RMS(Int)= 0.00008371 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008371 ITry= 1 IFail=0 DXMaxC= 7.85D-01 DCOld= 1.00D+10 DXMaxT= 1.34D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75572 -0.00014 0.00046 0.00142 0.00188 2.75760 R2 1.91144 -0.00009 -0.00016 -0.00150 -0.00166 1.90978 R3 2.57716 -0.00056 0.00009 -0.00087 -0.00077 2.57638 R4 2.89997 0.00071 -0.00041 -0.00168 -0.00208 2.89788 R5 2.91493 -0.00032 0.00012 0.00396 0.00408 2.91902 R6 2.06225 0.00048 -0.00012 0.00099 0.00087 2.06313 R7 2.34372 0.00354 0.00023 0.00160 0.00183 2.34556 R8 2.53984 -0.00148 -0.00032 -0.00547 -0.00579 2.53405 R9 3.49755 0.00263 -0.00007 0.00251 0.00244 3.49999 R10 2.06746 0.00001 0.00005 0.00029 0.00034 2.06780 R11 2.06669 -0.00004 0.00002 0.00046 0.00049 2.06717 R12 4.38556 -0.00079 -0.00028 0.00828 0.00800 4.39356 R13 2.76520 -0.00029 -0.00046 -0.00404 -0.00449 2.76071 R14 1.91375 0.00097 0.00026 0.00271 0.00296 1.91671 R15 2.57781 -0.00118 0.00013 -0.00032 -0.00019 2.57762 R16 2.91077 0.00002 -0.00021 0.00651 0.00630 2.91706 R17 2.90975 -0.00309 0.00009 -0.00089 -0.00080 2.90895 R18 2.05887 0.00042 -0.00027 0.00021 -0.00006 2.05881 R19 2.32744 0.00002 -0.00012 0.00029 0.00018 2.32761 R20 2.55788 0.00250 -0.00090 -0.00241 -0.00331 2.55457 R21 3.50071 0.00092 0.00029 0.00179 0.00208 3.50280 R22 2.06890 -0.00004 0.00007 -0.00017 -0.00010 2.06880 R23 2.06556 -0.00141 -0.00016 -0.00384 -0.00400 2.06156 R24 4.40962 -0.00319 -0.00110 -0.00765 -0.00875 4.40087 R25 2.74899 -0.00015 -0.00016 -0.00121 -0.00138 2.74761 R26 1.91193 0.00004 -0.00012 -0.00078 -0.00091 1.91103 R27 2.58771 0.00017 0.00009 0.00120 0.00129 2.58900 R28 2.90938 0.00159 0.00044 0.00622 0.00666 2.91604 R29 2.93326 0.00149 0.00031 0.00442 0.00473 2.93799 R30 2.06771 -0.00009 0.00012 -0.00000 0.00011 2.06782 R31 2.33741 0.00065 0.00011 0.00077 0.00088 2.33829 R32 2.54021 0.00046 -0.00047 -0.00130 -0.00177 2.53844 R33 2.82291 -0.00031 0.00005 0.00147 0.00152 2.82443 R34 2.07379 -0.00014 -0.00002 -0.00062 -0.00064 2.07315 R35 2.06893 0.00022 -0.00003 0.00048 0.00044 2.06938 R36 2.61702 -0.00017 -0.00002 0.00012 0.00009 2.61712 R37 2.59267 -0.00022 -0.00015 -0.00146 -0.00161 2.59106 R38 2.55272 -0.00028 -0.00001 0.00002 0.00001 2.55273 R39 1.91320 -0.00019 -0.00002 -0.00059 -0.00061 1.91260 R40 2.61303 -0.00035 -0.00019 -0.00038 -0.00056 2.61247 R41 2.04111 0.00001 -0.00000 0.00002 0.00001 2.04112 R42 2.50473 -0.00005 -0.00009 -0.00040 -0.00049 2.50424 R43 2.04029 0.00001 -0.00001 0.00001 -0.00000 2.04029 R44 4.02127 -0.00049 -0.00017 -0.00508 -0.00525 4.01601 R45 2.74326 0.00150 -0.00009 0.00522 0.00512 2.74838 R46 1.92779 0.00007 0.00032 0.00117 0.00149 1.92928 R47 2.58952 -0.00021 0.00050 0.00301 0.00352 2.59303 R48 2.92077 -0.00126 0.00004 -0.00330 -0.00327 2.91751 R49 2.92417 0.00115 -0.00093 0.00121 0.00028 2.92444 R50 2.06982 -0.00003 0.00018 0.00087 0.00105 2.07087 R51 2.32822 0.00004 -0.00005 -0.00005 -0.00010 2.32812 R52 2.54986 0.00051 -0.00042 -0.00047 -0.00089 2.54897 R53 2.82313 -0.00029 -0.00020 -0.00084 -0.00104 2.82209 R54 2.07126 -0.00000 0.00007 -0.00014 -0.00007 2.07119 R55 2.06609 0.00024 -0.00008 0.00045 0.00037 2.06645 R56 2.61748 0.00086 0.00009 0.00045 0.00050 2.61799 R57 2.59265 -0.00212 -0.00003 -0.00208 -0.00211 2.59054 R58 2.55580 0.00060 -0.00003 -0.00008 -0.00012 2.55568 R59 1.91304 -0.00020 -0.00003 -0.00079 -0.00082 1.91222 R60 2.61241 -0.00060 -0.00003 0.00004 0.00004 2.61246 R61 2.03919 0.00013 -0.00012 -0.00034 -0.00046 2.03873 R62 2.50684 -0.00018 0.00011 0.00041 0.00055 2.50739 R63 2.04009 -0.00001 0.00004 -0.00002 0.00002 2.04011 R64 4.03180 -0.00089 0.00010 0.00147 0.00156 4.03337 R65 2.32954 -0.00038 0.00014 -0.00011 0.00003 2.32957 R66 2.87146 -0.00033 0.00030 0.00102 0.00132 2.87278 R67 2.07080 -0.00005 -0.00003 -0.00036 -0.00039 2.07041 R68 2.06586 0.00010 -0.00004 0.00004 0.00000 2.06586 R69 2.06634 -0.00003 0.00006 0.00019 0.00025 2.06659 R70 1.90775 0.00021 -0.00009 0.00007 -0.00002 1.90773 R71 1.91370 -0.00009 0.00016 0.00054 0.00070 1.91440 R72 2.32989 0.00032 0.00018 0.00042 0.00060 2.33049 R73 2.87237 -0.00014 0.00023 0.00104 0.00127 2.87364 R74 2.07063 -0.00002 -0.00005 -0.00032 -0.00037 2.07026 R75 2.06588 0.00017 -0.00011 -0.00016 -0.00027 2.06561 R76 2.06680 -0.00002 0.00011 0.00040 0.00051 2.06730 R77 1.92381 -0.00042 -0.00021 -0.00427 -0.00447 1.91934 R78 1.91208 -0.00010 0.00003 -0.00020 -0.00017 1.91191 R79 2.32505 0.00021 0.00003 0.00003 0.00006 2.32511 R80 2.86626 -0.00043 0.00023 0.00026 0.00049 2.86675 R81 2.07080 -0.00005 -0.00001 -0.00026 -0.00027 2.07053 R82 2.06555 0.00006 -0.00005 -0.00029 -0.00034 2.06521 R83 2.06591 -0.00004 0.00008 0.00027 0.00035 2.06626 R84 1.91004 -0.00013 0.00001 -0.00032 -0.00031 1.90973 R85 1.91154 -0.00002 0.00007 0.00041 0.00048 1.91203 R86 2.32878 -0.00031 0.00018 0.00039 0.00057 2.32936 R87 2.86874 0.00008 0.00009 0.00099 0.00109 2.86983 R88 2.07058 0.00001 -0.00021 -0.00090 -0.00111 2.06947 R89 2.06306 0.00035 -0.00016 -0.00003 -0.00019 2.06287 R90 2.06804 -0.00003 0.00012 0.00055 0.00067 2.06871 R91 1.90737 0.00043 -0.00014 0.00021 0.00007 1.90744 R92 1.91054 -0.00021 0.00006 -0.00036 -0.00031 1.91023 A1 2.04089 0.00079 -0.00028 0.00255 0.00206 2.04295 A2 2.15311 -0.00106 0.00041 -0.00311 -0.00291 2.15020 A3 2.08870 0.00027 0.00010 0.00144 0.00133 2.09003 A4 1.87673 -0.00179 0.00051 0.00134 0.00185 1.87858 A5 1.93487 0.00075 0.00091 0.00105 0.00196 1.93683 A6 1.85212 0.00018 -0.00055 0.00589 0.00534 1.85746 A7 1.94470 -0.00033 -0.00141 -0.00471 -0.00612 1.93858 A8 1.93984 0.00145 0.00064 0.00067 0.00128 1.94112 A9 1.91329 -0.00024 -0.00003 -0.00359 -0.00363 1.90966 A10 2.10067 -0.00106 -0.00087 -0.00184 -0.00287 2.09781 A11 2.04098 0.00088 0.00097 0.00692 0.00773 2.04871 A12 2.14058 0.00021 -0.00029 -0.00495 -0.00540 2.13518 A13 1.96831 0.00535 0.00042 0.00812 0.00854 1.97685 A14 1.87188 0.00099 -0.00029 -0.00371 -0.00402 1.86786 A15 1.90346 -0.00352 -0.00024 -0.00291 -0.00315 1.90031 A16 1.90920 -0.00313 0.00039 0.00274 0.00313 1.91233 A17 1.92478 -0.00023 -0.00001 -0.00300 -0.00300 1.92178 A18 1.88368 0.00038 -0.00031 -0.00163 -0.00196 1.88173 A19 1.81127 -0.00782 -0.00265 -0.01066 -0.01331 1.79796 A20 2.04887 -0.00035 -0.00136 -0.01045 -0.01227 2.03659 A21 2.15289 -0.00021 0.00015 -0.00046 -0.00080 2.15209 A22 2.07638 0.00051 0.00065 0.00625 0.00637 2.08275 A23 1.91821 0.00256 0.00100 0.01147 0.01252 1.93073 A24 1.91129 -0.00112 -0.00174 -0.02712 -0.02886 1.88243 A25 1.86068 -0.00090 0.00001 -0.00387 -0.00387 1.85681 A26 2.00493 -0.00434 0.00007 0.00890 0.00897 2.01390 A27 1.84040 0.00174 -0.00041 0.00233 0.00183 1.84223 A28 1.92207 0.00240 0.00116 0.00882 0.00982 1.93189 A29 2.11329 0.00234 0.00105 0.00111 0.00175 2.11504 A30 2.02258 -0.00343 -0.00089 0.00435 0.00304 2.02562 A31 2.14559 0.00117 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2.03367 A50 2.15887 -0.00055 -0.00039 -0.00543 -0.00607 2.15281 A51 1.99983 -0.00052 0.00026 0.00453 0.00479 2.00462 A52 1.87195 0.00009 0.00040 0.00353 0.00393 1.87589 A53 1.90702 0.00038 -0.00057 -0.00364 -0.00420 1.90282 A54 1.92526 0.00019 0.00025 -0.00266 -0.00243 1.92283 A55 1.88610 -0.00001 -0.00021 -0.00089 -0.00109 1.88501 A56 1.86958 -0.00009 -0.00016 -0.00128 -0.00144 1.86814 A57 2.16220 -0.00004 -0.00018 0.00036 0.00018 2.16238 A58 2.29147 -0.00019 0.00015 0.00023 0.00038 2.29184 A59 1.82945 0.00023 0.00004 -0.00057 -0.00054 1.82891 A60 1.89525 -0.00006 -0.00003 0.00054 0.00050 1.89575 A61 2.20531 0.00009 0.00005 0.00019 0.00024 2.20555 A62 2.18256 -0.00002 -0.00002 -0.00066 -0.00069 2.18187 A63 1.91839 -0.00029 -0.00004 0.00056 0.00050 1.91889 A64 2.24778 0.00005 -0.00001 -0.00142 -0.00145 2.24633 A65 2.11700 0.00023 0.00005 0.00082 0.00084 2.11785 A66 1.92681 -0.00017 -0.00008 -0.00082 -0.00090 1.92591 A67 2.15788 0.00011 0.00007 0.00089 0.00095 2.15883 A68 2.19849 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3.10888 D111 -0.02222 -0.00009 0.00090 0.00550 0.00641 -0.01581 D112 -0.01534 -0.00061 -0.00170 -0.00536 -0.00704 -0.02239 D113 3.13187 0.00034 0.00040 0.00382 0.00424 3.13611 D114 0.00017 -0.00059 0.00180 -0.00368 -0.00187 -0.00171 D115 3.13912 -0.00064 -0.00069 -0.00891 -0.00958 3.12954 D116 3.13035 0.00018 0.00155 0.00248 0.00403 3.13437 D117 -0.01389 0.00012 -0.00094 -0.00275 -0.00368 -0.01757 D118 0.01572 0.00027 0.00279 0.00328 0.00608 0.02179 D119 -2.95740 0.00143 0.00251 0.01758 0.02017 -2.93723 D120 -3.13100 -0.00059 0.00088 -0.00510 -0.00424 -3.13524 D121 0.17907 0.00056 0.00059 0.00920 0.00985 0.18892 D122 -0.00959 0.00020 -0.00279 0.00029 -0.00251 -0.01209 D123 2.95868 -0.00067 -0.00201 -0.01260 -0.01453 2.94414 D124 3.13472 0.00025 -0.00023 0.00567 0.00541 3.14014 D125 -0.18020 -0.00061 0.00055 -0.00722 -0.00661 -0.18681 D126 -0.52557 -0.00492 -0.00771 -0.03180 -0.03938 -0.56495 D127 -2.94333 0.00212 -0.00705 -0.01265 -0.01984 -2.96317 D128 1.33920 -0.00165 -0.00765 -0.02890 -0.03653 1.30266 D129 2.82048 -0.00377 -0.00837 -0.01570 -0.02394 2.79654 D130 0.40272 0.00328 -0.00770 0.00345 -0.00440 0.39832 D131 -1.59794 -0.00050 -0.00831 -0.01280 -0.02109 -1.61903 D132 1.54152 0.00014 -0.00416 -0.00037 -0.00455 1.53697 D133 -0.63088 0.00002 -0.00352 0.00266 -0.00086 -0.63174 D134 -2.71053 -0.00024 -0.00421 -0.00663 -0.01088 -2.72141 D135 -1.91724 0.00023 -0.00846 -0.01032 -0.01877 -1.93601 D136 2.19355 0.00010 -0.00782 -0.00729 -0.01508 2.17847 D137 0.11390 -0.00016 -0.00852 -0.01657 -0.02510 0.08880 D138 0.14041 0.00014 -0.00209 -0.00868 -0.01076 0.12964 D139 -3.02753 0.00011 0.00425 0.01453 0.01880 -3.00873 D140 2.96422 0.00037 -0.00662 -0.01932 -0.02597 2.93825 D141 -0.20372 0.00035 -0.00029 0.00388 0.00359 -0.20013 D142 -3.03583 0.00013 0.00907 0.00774 0.01682 -3.01901 D143 0.12118 -0.00011 0.00802 -0.01651 -0.00850 0.11268 D144 -0.84194 -0.00008 0.00861 0.00904 0.01767 -0.82428 D145 2.31507 -0.00032 0.00756 -0.01521 -0.00765 2.30742 D146 1.21312 0.00012 0.00880 0.00914 0.01793 1.23105 D147 -1.91306 -0.00012 0.00775 -0.01511 -0.00738 -1.92044 D148 -1.06188 -0.00012 -0.00060 0.02122 0.02061 -1.04127 D149 1.04400 -0.00057 0.00027 0.02003 0.02030 1.06430 D150 3.06009 -0.00042 0.00028 0.02219 0.02247 3.08256 D151 2.99514 0.00049 0.00016 0.02858 0.02874 3.02389 D152 -1.18215 0.00004 0.00103 0.02739 0.02843 -1.15372 D153 0.83393 0.00018 0.00104 0.02955 0.03060 0.86453 D154 0.98172 0.00042 0.00022 0.03241 0.03263 1.01435 D155 3.08761 -0.00003 0.00109 0.03122 0.03232 3.11993 D156 -1.17949 0.00011 0.00110 0.03338 0.03449 -1.14500 D157 0.01799 -0.00006 -0.00109 -0.01230 -0.01340 0.00459 D158 3.07858 0.00021 0.00264 0.02744 0.03008 3.10866 D159 -3.10765 -0.00029 -0.00220 -0.03738 -0.03957 3.13596 D160 -0.04706 -0.00001 0.00153 0.00236 0.00391 -0.04316 D161 -1.43159 -0.00152 -0.00811 -0.01191 -0.02002 -1.45161 D162 1.68271 -0.00167 -0.00592 -0.00675 -0.01269 1.67002 D163 2.73857 -0.00051 -0.00879 -0.01083 -0.01961 2.71896 D164 -0.43032 -0.00066 -0.00660 -0.00567 -0.01228 -0.44260 D165 0.69001 -0.00015 -0.00966 -0.00985 -0.01950 0.67051 D166 -2.47888 -0.00030 -0.00747 -0.00469 -0.01217 -2.49105 D167 3.12868 -0.00013 0.00362 -0.00538 -0.00175 3.12694 D168 -0.03730 -0.00008 0.00203 0.00555 0.00756 -0.02974 D169 0.00848 0.00003 0.00190 -0.00939 -0.00747 0.00101 D170 3.12568 0.00007 0.00031 0.00155 0.00184 3.12752 D171 -3.12258 0.00018 -0.00298 0.00266 -0.00033 -3.12290 D172 0.00001 -0.00014 -0.00083 -0.00320 -0.00408 -0.00407 D173 -0.00426 0.00009 -0.00112 0.00710 0.00595 0.00169 D174 3.11833 -0.00023 0.00103 0.00124 0.00219 3.12052 D175 -0.00999 -0.00013 -0.00206 0.00858 0.00650 -0.00349 D176 3.12368 0.00015 -0.00227 0.00713 0.00477 3.12844 D177 -3.12751 -0.00018 -0.00049 -0.00221 -0.00268 -3.13019 D178 0.00615 0.00010 -0.00070 -0.00366 -0.00442 0.00173 D179 -0.00157 -0.00017 -0.00007 -0.00215 -0.00221 -0.00378 D180 -3.08776 -0.00054 0.00917 0.01829 0.02719 -3.06057 D181 -3.12549 0.00012 -0.00207 0.00333 0.00132 -3.12417 D182 0.07151 -0.00024 0.00717 0.02376 0.03072 0.10223 D183 0.00708 0.00018 0.00131 -0.00398 -0.00266 0.00442 D184 3.09201 0.00020 -0.00814 -0.02598 -0.03440 3.05762 D185 -3.12634 -0.00011 0.00153 -0.00247 -0.00087 -3.12721 D186 -0.04141 -0.00009 -0.00792 -0.02447 -0.03260 -0.07401 D187 1.52415 0.00311 0.00579 0.03862 0.04441 1.56856 D188 -2.33034 -0.00432 0.00384 0.01344 0.01733 -2.31301 D189 -0.45700 -0.00025 0.00365 0.03247 0.03609 -0.42090 D190 -1.55014 0.00285 0.01701 0.06405 0.08104 -1.46911 D191 0.87855 -0.00458 0.01506 0.03887 0.05395 0.93251 D192 2.75190 -0.00051 0.01487 0.05790 0.07271 2.82461 D193 -1.88966 -0.00012 -0.00686 -0.01996 -0.02682 -1.91648 D194 0.22178 -0.00004 -0.00662 -0.01801 -0.02464 0.19715 D195 2.35032 -0.00008 -0.00654 -0.01882 -0.02536 2.32495 D196 1.23565 -0.00007 -0.00664 -0.01686 -0.02350 1.21214 D197 -2.93610 0.00002 -0.00641 -0.01491 -0.02131 -2.95741 D198 -0.80757 -0.00002 -0.00633 -0.01571 -0.02204 -0.82961 D199 -1.91239 -0.00002 -0.00752 -0.01704 -0.02456 -1.93695 D200 0.20125 -0.00001 -0.00717 -0.01539 -0.02256 0.17868 D201 2.32877 -0.00002 -0.00720 -0.01616 -0.02336 2.30541 D202 1.21069 -0.00011 -0.00817 -0.02429 -0.03245 1.17824 D203 -2.95886 -0.00009 -0.00782 -0.02264 -0.03045 -2.98932 D204 -0.83134 -0.00010 -0.00785 -0.02341 -0.03126 -0.86259 D205 -1.84347 -0.00011 -0.00557 -0.01648 -0.02205 -1.86552 D206 0.26784 -0.00009 -0.00515 -0.01447 -0.01962 0.24822 D207 2.39619 -0.00010 -0.00524 -0.01564 -0.02087 2.37532 D208 1.26240 0.00003 -0.00670 -0.01335 -0.02005 1.24235 D209 -2.90947 0.00005 -0.00628 -0.01135 -0.01763 -2.92709 D210 -0.78112 0.00003 -0.00637 -0.01251 -0.01887 -0.80000 D211 -1.95074 0.00004 -0.00765 -0.00920 -0.01684 -1.96758 D212 0.17109 0.00008 -0.00723 -0.00722 -0.01443 0.15666 D213 2.29456 0.00014 -0.00740 -0.00687 -0.01427 2.28029 D214 1.16474 0.00000 -0.00131 0.01378 0.01246 1.17720 D215 -2.99662 0.00004 -0.00089 0.01577 0.01487 -2.98174 D216 -0.87315 0.00010 -0.00107 0.01611 0.01504 -0.85811 Item Value Threshold Converged? Maximum Force 0.018665 0.000450 NO RMS Force 0.001820 0.000300 NO Maximum Displacement 0.784977 0.001800 NO RMS Displacement 0.160722 0.001200 NO Predicted change in Energy=-2.228383D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:55:38 2025, MaxMem= 4026531840 cpu: 2.8 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.393366 5.300529 -0.549194 2 6 0 2.152446 5.018884 -1.263492 3 6 0 1.495443 6.362757 -1.601067 4 8 0 1.286436 7.197603 -0.706660 5 6 0 1.211360 4.139149 -0.411171 6 16 0 -0.279730 3.550815 -1.338987 7 1 0 3.355033 5.997571 0.181560 8 1 0 2.433552 4.477927 -2.169188 9 1 0 1.796240 3.278166 -0.073581 10 1 0 0.904839 4.703483 0.474374 11 7 0 -0.913585 8.983374 0.406304 12 6 0 -1.338482 8.030175 1.428613 13 6 0 -0.250099 7.873705 2.512022 14 8 0 -0.488975 8.116444 3.695724 15 6 0 -1.753883 6.729533 0.717719 16 16 0 -2.199083 5.319500 1.835501 17 1 0 -0.192789 8.671759 -0.235654 18 1 0 -2.191311 8.481668 1.934377 19 1 0 -2.604418 6.972812 0.072807 20 1 0 -0.935556 6.416488 0.067740 21 7 0 -3.322954 -4.026150 1.689179 22 6 0 -3.511607 -2.585529 1.633900 23 6 0 -4.243111 -2.120938 0.357096 24 8 0 -4.910604 -1.079156 0.372245 25 6 0 -2.127140 -1.893376 1.779936 26 6 0 -2.172798 -0.400090 1.823701 27 7 0 -2.702045 0.325867 2.877684 28 6 0 -1.758596 0.545028 0.920828 29 6 0 -2.613075 1.641194 2.583083 30 7 0 -2.052200 1.810224 1.394398 31 1 0 -2.381305 -4.394438 1.707373 32 1 0 -4.164944 -2.289180 2.460154 33 1 0 -1.657739 -2.284348 2.691171 34 1 0 -1.490317 -2.188017 0.939215 35 1 0 -3.088827 -0.052805 3.732881 36 1 0 -1.284484 0.400337 -0.038821 37 1 0 -2.965561 2.426187 3.235183 38 7 0 -7.268196 0.440779 -0.153738 39 6 0 -7.567408 0.791532 -1.533112 40 6 0 -8.506067 -0.204248 -2.247888 41 8 0 -8.734286 -0.093687 -3.453495 42 6 0 -6.280017 0.962662 -2.374684 43 6 0 -5.363038 2.024763 -1.863523 44 7 0 -5.492275 3.375803 -2.141486 45 6 0 -4.268735 1.939803 -1.042228 46 6 0 -4.505166 4.044171 -1.502808 47 7 0 -3.743123 3.199057 -0.820448 48 1 0 -6.472582 -0.174939 0.020006 49 1 0 -8.115196 1.740052 -1.499354 50 1 0 -5.732281 0.013334 -2.380862 51 1 0 -6.586206 1.163639 -3.405045 52 1 0 -6.195010 3.800095 -2.733170 53 1 0 -3.848061 1.055689 -0.589142 54 1 0 -4.372256 5.113792 -1.563952 55 30 0 -1.955947 3.611650 0.271012 56 6 0 4.571580 4.671594 -0.823080 57 8 0 4.674282 3.806500 -1.695293 58 6 0 5.761987 5.120584 0.009010 59 1 0 6.453281 5.677371 -0.633229 60 1 0 5.488280 5.753238 0.857501 61 1 0 6.292134 4.237155 0.375674 62 7 0 1.227756 6.611570 -2.891266 63 1 0 1.389884 5.924484 -3.612909 64 1 0 0.785588 7.485065 -3.151616 65 6 0 -1.557712 10.161645 0.166880 66 8 0 -2.504959 10.561834 0.847655 67 6 0 -1.003777 10.981755 -0.987678 68 1 0 -0.531280 11.885585 -0.587634 69 1 0 -0.270481 10.443773 -1.594032 70 1 0 -1.833119 11.300011 -1.626170 71 7 0 0.965176 7.469965 2.078985 72 1 0 1.153976 7.224492 1.111680 73 1 0 1.695783 7.328190 2.764352 74 6 0 -4.376212 -4.857371 1.966176 75 8 0 -5.522697 -4.420423 2.058456 76 6 0 -4.048182 -6.332059 2.104177 77 1 0 -4.417474 -6.863162 1.219833 78 1 0 -2.979011 -6.532357 2.209515 79 1 0 -4.577523 -6.730775 2.973881 80 7 0 -4.026080 -2.842754 -0.754792 81 1 0 -3.529104 -3.721907 -0.717474 82 1 0 -4.488698 -2.582871 -1.616296 83 6 0 -7.751535 1.190831 0.888696 84 8 0 -8.561420 2.106367 0.729670 85 6 0 -7.218250 0.821956 2.261951 86 1 0 -8.037247 0.405334 2.857724 87 1 0 -6.396787 0.103987 2.225014 88 1 0 -6.879776 1.733528 2.764813 89 7 0 -9.029499 -1.179544 -1.477023 90 1 0 -8.811643 -1.235472 -0.493031 91 1 0 -9.673874 -1.844100 -1.883180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0703235 0.0266606 0.0229345 Leave Link 202 at Sat Jan 4 23:55:38 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7562.5148010021 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6788 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.37D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 488 GePol: Fraction of low-weight points (<1% of avg) = 7.19% GePol: Cavity surface area = 856.652 Ang**2 GePol: Cavity volume = 969.794 Ang**3 Leave Link 301 at Sat Jan 4 23:55:38 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26778 LenP2D= 82383. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 785 785 785 785 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:55:39 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:55:39 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.009982 0.021333 0.012714 Rot= 1.000000 -0.000895 -0.000154 -0.000125 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.38898734667 Leave Link 401 at Sat Jan 4 23:55:42 2025, MaxMem= 4026531840 cpu: 67.1 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138230832. Iteration 1 A*A^-1 deviation from unit magnitude is 1.73D-14 for 2522. Iteration 1 A*A^-1 deviation from orthogonality is 6.34D-15 for 4584 1675. Iteration 1 A^-1*A deviation from unit magnitude is 1.62D-14 for 2522. Iteration 1 A^-1*A deviation from orthogonality is 7.44D-14 for 4608 4584. E= -3298.61167156556 DIIS: error= 7.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.61167156556 IErMin= 1 ErrMin= 7.88D-03 ErrMax= 7.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-02 BMatP= 4.26D-02 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.88D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.779 Goal= None Shift= 0.000 GapD= 0.779 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.26D-04 MaxDP=4.92D-02 OVMax= 5.50D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.26D-04 CP: 9.99D-01 E= -3298.68446168031 Delta-E= -0.072790114753 Rises=F Damp=F DIIS: error= 9.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68446168031 IErMin= 2 ErrMin= 9.58D-04 ErrMax= 9.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-04 BMatP= 4.26D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.58D-03 Coeff-Com: -0.462D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.457D-01 0.105D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.07D-05 MaxDP=1.32D-02 DE=-7.28D-02 OVMax= 1.99D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.69D-05 CP: 9.99D-01 1.06D+00 E= -3298.68389842264 Delta-E= 0.000563257670 Rises=F Damp=F DIIS: error= 2.26D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.68446168031 IErMin= 2 ErrMin= 9.58D-04 ErrMax= 2.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-03 BMatP= 9.66D-04 IDIUse=3 WtCom= 1.74D-01 WtEn= 8.26D-01 Coeff-Com: -0.467D-01 0.671D+00 0.375D+00 Coeff-En: 0.000D+00 0.611D+00 0.389D+00 Coeff: -0.812D-02 0.621D+00 0.387D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.17D-05 MaxDP=1.14D-02 DE= 5.63D-04 OVMax= 1.53D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.67D-05 CP: 9.99D-01 1.08D+00 3.67D-01 E= -3298.68562925198 Delta-E= -0.001730829343 Rises=F Damp=F DIIS: error= 5.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68562925198 IErMin= 4 ErrMin= 5.54D-04 ErrMax= 5.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 9.66D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.54D-03 Coeff-Com: -0.140D-01 0.151D+00 0.214D+00 0.649D+00 Coeff-En: 0.000D+00 0.000D+00 0.204D-01 0.980D+00 Coeff: -0.139D-01 0.150D+00 0.213D+00 0.651D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=2.34D-03 DE=-1.73D-03 OVMax= 3.66D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.47D-06 CP: 9.99D-01 1.08D+00 4.80D-01 7.80D-01 E= -3298.68572452463 Delta-E= -0.000095272642 Rises=F Damp=F DIIS: error= 7.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68572452463 IErMin= 5 ErrMin= 7.49D-05 ErrMax= 7.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-06 BMatP= 1.27D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-02 0.300D-01 0.880D-01 0.355D+00 0.531D+00 Coeff: -0.397D-02 0.300D-01 0.880D-01 0.355D+00 0.531D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=5.34D-04 DE=-9.53D-05 OVMax= 5.54D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.57D-06 CP: 9.99D-01 1.08D+00 4.80D-01 8.28D-01 7.07D-01 E= -3298.68573162710 Delta-E= -0.000007102470 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68573162710 IErMin= 6 ErrMin= 2.24D-05 ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-07 BMatP= 8.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-03-0.113D-01 0.673D-02 0.604D-01 0.248D+00 0.696D+00 Coeff: 0.354D-03-0.113D-01 0.673D-02 0.604D-01 0.248D+00 0.696D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=1.19D-04 DE=-7.10D-06 OVMax= 1.65D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.58D-07 CP: 9.99D-01 1.08D+00 4.84D-01 8.40D-01 7.64D-01 CP: 6.93D-01 E= -3298.68573217643 Delta-E= -0.000000549337 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68573217643 IErMin= 7 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 6.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.417D-03-0.841D-02-0.927D-03 0.159D-01 0.116D+00 0.408D+00 Coeff-Com: 0.469D+00 Coeff: 0.417D-03-0.841D-02-0.927D-03 0.159D-01 0.116D+00 0.408D+00 Coeff: 0.469D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.34D-07 MaxDP=6.20D-05 DE=-5.49D-07 OVMax= 8.06D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 9.99D-01 1.08D+00 4.84D-01 8.42D-01 7.67D-01 CP: 7.54D-01 6.14D-01 E= -3298.68573225965 Delta-E= -0.000000083219 Rises=F Damp=F DIIS: error= 4.80D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68573225965 IErMin= 8 ErrMin= 4.80D-06 ErrMax= 4.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03-0.335D-02-0.152D-02 0.730D-03 0.326D-01 0.139D+00 Coeff-Com: 0.267D+00 0.566D+00 Coeff: 0.198D-03-0.335D-02-0.152D-02 0.730D-03 0.326D-01 0.139D+00 Coeff: 0.267D+00 0.566D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=2.46D-05 DE=-8.32D-08 OVMax= 2.78D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 9.99D-01 1.08D+00 4.84D-01 8.42D-01 7.73D-01 CP: 7.62D-01 6.68D-01 7.20D-01 E= -3298.68573226742 Delta-E= -0.000000007771 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68573226742 IErMin= 9 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-04-0.377D-03-0.627D-03-0.212D-02-0.176D-02 0.586D-02 Coeff-Com: 0.639D-01 0.305D+00 0.630D+00 Coeff: 0.352D-04-0.377D-03-0.627D-03-0.212D-02-0.176D-02 0.586D-02 Coeff: 0.639D-01 0.305D+00 0.630D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.05D-08 MaxDP=5.18D-06 DE=-7.77D-09 OVMax= 8.16D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.18D-08 CP: 9.99D-01 1.08D+00 4.84D-01 8.42D-01 7.73D-01 CP: 7.65D-01 6.83D-01 8.11D-01 7.72D-01 E= -3298.68573226829 Delta-E= -0.000000000871 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68573226829 IErMin=10 ErrMin= 2.55D-07 ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-11 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.779D-06 0.127D-03-0.135D-03-0.978D-03-0.356D-02-0.945D-02 Coeff-Com: 0.565D-02 0.889D-01 0.289D+00 0.630D+00 Coeff: -0.779D-06 0.127D-03-0.135D-03-0.978D-03-0.356D-02-0.945D-02 Coeff: 0.565D-02 0.889D-01 0.289D+00 0.630D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.49D-06 DE=-8.71D-10 OVMax= 2.03D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.59D-09 CP: 9.99D-01 1.08D+00 4.84D-01 8.42D-01 7.73D-01 CP: 7.65D-01 6.90D-01 8.24D-01 8.10D-01 7.47D-01 E= -3298.68573226864 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.68573226864 IErMin=11 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 8.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-05 0.110D-03-0.243D-04-0.397D-03-0.198D-02-0.623D-02 Coeff-Com: -0.226D-02 0.267D-01 0.118D+00 0.374D+00 0.493D+00 Coeff: -0.363D-05 0.110D-03-0.243D-04-0.397D-03-0.198D-02-0.623D-02 Coeff: -0.226D-02 0.267D-01 0.118D+00 0.374D+00 0.493D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=5.88D-07 DE=-3.49D-10 OVMax= 9.13D-07 Error on total polarization charges = 0.01313 SCF Done: E(RB3LYP) = -3298.68573227 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0283 KE= 3.207849588879D+03 PE=-2.289374968502D+04 EE= 8.824699562866D+03 Leave Link 502 at Sat Jan 4 23:57:02 2025, MaxMem= 4026531840 cpu: 1825.7 elap: 80.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:57:02 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= 42778 NPrTT= 267116 LenC2= 26778 LenP2D= 82383. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 300 Leave Link 701 at Sat Jan 4 23:57:05 2025, MaxMem= 4026531840 cpu: 70.5 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:57:05 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:57:18 2025, MaxMem= 4026531840 cpu: 302.1 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 1.89832568D+00-9.57114641D+00-2.17109504D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001561059 0.000960751 -0.000402527 2 6 -0.001237066 -0.001517191 -0.000044474 3 6 0.005482051 -0.000581153 -0.006005364 4 8 -0.002111703 0.002105758 -0.000271042 5 6 0.001388260 -0.000724434 0.000924804 6 16 0.001468602 0.001973856 0.000405759 7 1 0.000768908 0.000210715 0.000316029 8 1 -0.000191197 0.000235065 -0.000307082 9 1 -0.000300684 -0.000034303 -0.000009604 10 1 0.000006210 -0.000382342 0.000133951 11 7 -0.001758600 0.003624158 -0.001790120 12 6 -0.000002749 0.002836970 0.000226219 13 6 -0.000271979 -0.003923616 0.000758751 14 8 -0.001978200 0.001242060 0.001499394 15 6 0.000687657 -0.000545445 0.000959343 16 16 0.000746440 0.001510351 -0.001293347 17 1 0.001666449 -0.000150570 -0.000658714 18 1 -0.000734855 -0.000307164 0.000522246 19 1 -0.000280880 -0.000014253 0.000392546 20 1 -0.000063282 -0.000839193 -0.000226699 21 7 -0.000301557 -0.000913690 -0.000040399 22 6 -0.001239146 -0.000169983 0.000528002 23 6 0.004158910 0.001705770 -0.000239587 24 8 0.000734265 -0.002084557 0.002322840 25 6 -0.000156046 0.000346964 -0.000925593 26 6 0.000421918 -0.000627352 0.000876789 27 7 -0.000256249 -0.000006082 0.000138827 28 6 -0.000896897 0.000077008 -0.000786076 29 6 -0.001216076 0.000048186 -0.000423453 30 7 0.002687139 -0.000384694 0.000057359 31 1 0.000337774 -0.000321721 0.000110037 32 1 0.000083662 0.000632342 -0.000247692 33 1 -0.000474050 -0.000125793 0.000125979 34 1 0.000185033 -0.000083798 -0.000007495 35 1 -0.000029067 -0.000176816 0.000133598 36 1 0.000033014 -0.000038447 -0.000010129 37 1 0.000108271 -0.000048396 0.000119884 38 7 -0.003013522 0.003251697 0.001451217 39 6 -0.002194023 -0.000666890 0.001466772 40 6 0.002596250 -0.001941206 -0.000981037 41 8 -0.000924601 0.001321341 -0.000381241 42 6 0.000091473 0.000263718 -0.000358626 43 6 0.000747055 -0.000029787 -0.000972017 44 7 0.000102903 0.000029224 0.000341063 45 6 -0.000378416 0.000084122 0.000437615 46 6 0.000051603 -0.000090732 -0.000002527 47 7 0.000411573 -0.000183726 -0.000858817 48 1 -0.001222492 -0.000267989 -0.000819080 49 1 0.000619465 -0.000059943 0.000162599 50 1 -0.000270140 0.000488088 0.000016341 51 1 0.000332057 -0.000018971 -0.000137965 52 1 -0.000245938 0.000084605 0.000018854 53 1 -0.000336474 0.000281353 -0.000140703 54 1 -0.000025734 -0.000003198 0.000162659 55 30 -0.002663497 -0.001721241 0.001280525 56 6 0.000494134 -0.001285543 -0.000388062 57 8 -0.000028096 0.000650250 0.000275187 58 6 -0.000512849 0.000049840 -0.000327288 59 1 -0.000040436 -0.000042327 -0.000079480 60 1 -0.000170231 0.000105455 -0.000055705 61 1 -0.000194402 -0.000082928 -0.000060682 62 7 -0.000448018 -0.000729678 0.001802667 63 1 -0.000380460 -0.000419926 -0.000334270 64 1 0.000022420 -0.000228428 0.000018039 65 6 0.001896243 -0.001672667 0.001215174 66 8 -0.000748940 0.000508178 0.000151387 67 6 -0.000390486 -0.000202868 0.000005325 68 1 -0.000033651 0.000032316 0.000071952 69 1 0.000280986 -0.000255688 -0.000023944 70 1 -0.000013963 -0.000021692 0.000011169 71 7 0.000622515 -0.000814750 0.003157276 72 1 0.000537734 0.000913505 -0.001790216 73 1 -0.000665132 0.000587523 0.000489739 74 6 0.000301426 0.000200990 -0.000909783 75 8 -0.000173960 -0.000024945 0.000219994 76 6 -0.000037465 0.000448608 0.000165589 77 1 -0.000020735 0.000113243 -0.000024514 78 1 0.000168539 0.000067068 -0.000078658 79 1 0.000049056 0.000085421 -0.000024135 80 7 -0.000785060 -0.000960027 0.000527506 81 1 -0.000214435 -0.000331634 -0.000146732 82 1 0.000314172 -0.000323113 0.000058194 83 6 0.003965732 0.001925730 -0.002955085 84 8 -0.001413458 -0.001207040 0.000762898 85 6 -0.000878516 -0.000043615 -0.000187474 86 1 0.000127506 -0.000490484 0.000619109 87 1 0.000132673 -0.000679111 -0.000483982 88 1 -0.000308157 -0.000068252 -0.000390465 89 7 -0.000935378 0.000040601 0.000704970 90 1 -0.000212736 -0.000162552 0.000401919 91 1 0.000112664 -0.000010889 0.000053788 ------------------------------------------------------------------- Cartesian Forces: Max 0.006005364 RMS 0.001112182 Leave Link 716 at Sat Jan 4 23:57:18 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029507762 RMS 0.003537728 Search for a local minimum. Step number 30 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35377D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 DE= -9.22D-05 DEPred=-2.23D-03 R= 4.14D-02 Trust test= 4.14D-02 RLast= 4.66D-01 DXMaxT set to 6.72D-01 ITU= -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 ITU= 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00247 0.00311 0.00375 0.00387 Eigenvalues --- 0.00421 0.00431 0.00440 0.00463 0.00485 Eigenvalues --- 0.00496 0.00520 0.00629 0.00650 0.00660 Eigenvalues --- 0.00660 0.00667 0.00891 0.01019 0.01112 Eigenvalues --- 0.01229 0.01248 0.01312 0.01358 0.01380 Eigenvalues --- 0.01408 0.01422 0.01431 0.01433 0.01483 Eigenvalues --- 0.01491 0.01580 0.01708 0.01816 0.01893 Eigenvalues --- 0.01950 0.02075 0.02119 0.02133 0.02155 Eigenvalues --- 0.02173 0.02221 0.02241 0.02298 0.02338 Eigenvalues --- 0.02361 0.02394 0.02419 0.02456 0.02475 Eigenvalues --- 0.02484 0.02496 0.02543 0.02548 0.02556 Eigenvalues --- 0.02755 0.03045 0.03130 0.03510 0.03880 Eigenvalues --- 0.04002 0.04068 0.04322 0.04464 0.04683 Eigenvalues --- 0.04770 0.04932 0.05047 0.05114 0.05320 Eigenvalues --- 0.05364 0.05505 0.05643 0.05876 0.05924 Eigenvalues --- 0.06063 0.06341 0.06400 0.06534 0.06628 Eigenvalues --- 0.06676 0.06845 0.06943 0.06947 0.06960 Eigenvalues --- 0.06992 0.07565 0.07579 0.07584 0.07624 Eigenvalues --- 0.08940 0.09498 0.09700 0.10452 0.10837 Eigenvalues --- 0.11275 0.11506 0.11780 0.12144 0.12692 Eigenvalues --- 0.13049 0.13090 0.13469 0.13813 0.14566 Eigenvalues --- 0.14883 0.15480 0.15553 0.15717 0.15782 Eigenvalues --- 0.15862 0.15929 0.15965 0.15987 0.15990 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16015 0.16032 0.16074 0.16162 0.16489 Eigenvalues --- 0.16971 0.17398 0.17680 0.18112 0.18186 Eigenvalues --- 0.18618 0.19059 0.19925 0.20630 0.21235 Eigenvalues --- 0.21631 0.21845 0.22020 0.22049 0.22073 Eigenvalues --- 0.22578 0.22712 0.22785 0.23112 0.23402 Eigenvalues --- 0.23455 0.23703 0.23838 0.24429 0.24838 Eigenvalues --- 0.24888 0.24944 0.24970 0.24990 0.24997 Eigenvalues --- 0.25003 0.25025 0.25043 0.25107 0.25140 Eigenvalues --- 0.25312 0.25413 0.25562 0.25842 0.26814 Eigenvalues --- 0.27651 0.28949 0.29026 0.29162 0.29272 Eigenvalues --- 0.29541 0.29782 0.30247 0.31276 0.31540 Eigenvalues --- 0.31552 0.31560 0.31741 0.31994 0.32195 Eigenvalues --- 0.33237 0.33356 0.33453 0.33925 0.34727 Eigenvalues --- 0.34757 0.34785 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34816 0.34821 Eigenvalues --- 0.34842 0.35480 0.35832 0.35930 0.35962 Eigenvalues --- 0.35971 0.36004 0.36021 0.36030 0.36051 Eigenvalues --- 0.36060 0.36094 0.36108 0.36113 0.36136 Eigenvalues --- 0.36168 0.36447 0.36861 0.40774 0.41700 Eigenvalues --- 0.43664 0.44607 0.45079 0.45957 0.45966 Eigenvalues --- 0.45969 0.45972 0.45973 0.45973 0.45988 Eigenvalues --- 0.46777 0.47836 0.48239 0.49973 0.50935 Eigenvalues --- 0.51245 0.51288 0.51371 0.51477 0.51641 Eigenvalues --- 0.53954 0.54078 0.54339 0.54750 0.55319 Eigenvalues --- 0.55373 0.56064 0.56429 0.56629 0.58276 Eigenvalues --- 0.58365 0.59559 0.91480 0.91506 0.91521 Eigenvalues --- 0.92970 0.96719 0.97297 0.97468 0.97873 Eigenvalues --- 2.31895 2.66167 RFO step: Lambda=-3.57746254D-03 EMin= 7.83439797D-04 Quartic linear search produced a step of -0.44459. Iteration 1 RMS(Cart)= 0.17863757 RMS(Int)= 0.00335828 Iteration 2 RMS(Cart)= 0.00901391 RMS(Int)= 0.00006041 Iteration 3 RMS(Cart)= 0.00002435 RMS(Int)= 0.00005856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005856 ITry= 1 IFail=0 DXMaxC= 8.88D-01 DCOld= 1.00D+10 DXMaxT= 6.72D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75760 -0.00130 -0.00084 -0.00181 -0.00265 2.75495 R2 1.90978 0.00034 0.00074 -0.00061 0.00013 1.90991 R3 2.57638 0.00003 0.00034 -0.00198 -0.00164 2.57475 R4 2.89788 0.00007 0.00093 -0.00211 -0.00119 2.89670 R5 2.91902 0.00284 -0.00181 0.00304 0.00123 2.92025 R6 2.06313 0.00009 -0.00039 0.00089 0.00050 2.06363 R7 2.34556 0.00157 -0.00082 0.00494 0.00413 2.34969 R8 2.53405 -0.00152 0.00257 -0.00445 -0.00187 2.53218 R9 3.49999 -0.00216 -0.00109 -0.00027 -0.00135 3.49864 R10 2.06780 -0.00014 -0.00015 0.00012 -0.00003 2.06777 R11 2.06717 -0.00009 -0.00022 0.00043 0.00021 2.06738 R12 4.39356 0.00484 -0.00356 0.00394 0.00039 4.39395 R13 2.76071 0.00221 0.00200 0.00073 0.00273 2.76344 R14 1.91671 0.00165 -0.00132 0.00363 0.00231 1.91902 R15 2.57762 -0.00212 0.00008 -0.00310 -0.00301 2.57461 R16 2.91706 0.00185 -0.00280 0.00276 -0.00004 2.91703 R17 2.90895 0.00335 0.00035 0.00104 0.00140 2.91035 R18 2.05881 0.00069 0.00003 0.00074 0.00077 2.05959 R19 2.32761 0.00207 -0.00008 0.00003 -0.00004 2.32757 R20 2.55457 -0.00035 0.00147 -0.00020 0.00127 2.55584 R21 3.50280 -0.00250 -0.00093 0.00055 -0.00037 3.50242 R22 2.06880 -0.00002 0.00004 0.00003 0.00007 2.06887 R23 2.06156 0.00033 0.00178 -0.00202 -0.00024 2.06132 R24 4.40087 0.00432 0.00389 0.00104 0.00493 4.40580 R25 2.74761 0.00035 0.00061 -0.00005 0.00056 2.74817 R26 1.91103 0.00043 0.00040 0.00004 0.00045 1.91147 R27 2.58900 -0.00088 -0.00058 -0.00079 -0.00137 2.58763 R28 2.91604 -0.00469 -0.00296 0.00021 -0.00275 2.91330 R29 2.93799 -0.00236 -0.00210 0.00036 -0.00174 2.93625 R30 2.06782 -0.00006 -0.00005 0.00010 0.00005 2.06787 R31 2.33829 -0.00212 -0.00039 0.00013 -0.00027 2.33803 R32 2.53844 0.00039 0.00079 -0.00003 0.00076 2.53920 R33 2.82443 0.00176 -0.00067 -0.00002 -0.00070 2.82373 R34 2.07315 -0.00005 0.00029 -0.00020 0.00008 2.07323 R35 2.06938 0.00013 -0.00020 0.00040 0.00020 2.06957 R36 2.61712 -0.00002 -0.00004 -0.00054 -0.00058 2.61653 R37 2.59106 0.00188 0.00072 0.00040 0.00112 2.59217 R38 2.55273 0.00054 -0.00000 -0.00069 -0.00070 2.55203 R39 1.91260 0.00019 0.00027 -0.00020 0.00007 1.91267 R40 2.61247 0.00193 0.00025 0.00065 0.00090 2.61337 R41 2.04112 0.00003 -0.00001 0.00003 0.00003 2.04114 R42 2.50424 0.00079 0.00022 -0.00002 0.00020 2.50444 R43 2.04029 0.00000 0.00000 0.00002 0.00002 2.04031 R44 4.01601 0.00310 0.00234 0.00333 0.00566 4.02167 R45 2.74838 -0.00303 -0.00228 0.00084 -0.00144 2.74694 R46 1.92928 -0.00093 -0.00066 -0.00019 -0.00085 1.92843 R47 2.59303 -0.00287 -0.00156 0.00011 -0.00145 2.59158 R48 2.91751 0.00019 0.00145 -0.00336 -0.00191 2.91560 R49 2.92444 0.00254 -0.00012 0.00365 0.00353 2.92797 R50 2.07087 -0.00036 -0.00046 0.00032 -0.00014 2.07073 R51 2.32812 0.00066 0.00005 0.00024 0.00028 2.32841 R52 2.54897 0.00116 0.00040 0.00007 0.00046 2.54943 R53 2.82209 0.00125 0.00046 0.00040 0.00086 2.82295 R54 2.07119 -0.00056 0.00003 -0.00009 -0.00005 2.07114 R55 2.06645 0.00003 -0.00016 -0.00011 -0.00028 2.06618 R56 2.61799 -0.00214 -0.00022 -0.00057 -0.00078 2.61720 R57 2.59054 0.00531 0.00094 0.00100 0.00194 2.59248 R58 2.55568 -0.00318 0.00005 -0.00129 -0.00123 2.55445 R59 1.91222 0.00020 0.00037 -0.00015 0.00021 1.91243 R60 2.61246 0.00290 -0.00002 0.00134 0.00132 2.61377 R61 2.03873 -0.00042 0.00020 -0.00019 0.00001 2.03874 R62 2.50739 -0.00009 -0.00024 0.00008 -0.00017 2.50722 R63 2.04011 -0.00002 -0.00001 0.00004 0.00003 2.04014 R64 4.03337 0.00327 -0.00070 0.00846 0.00777 4.04113 R65 2.32957 -0.00065 -0.00001 0.00012 0.00011 2.32968 R66 2.87278 -0.00100 -0.00059 -0.00092 -0.00151 2.87127 R67 2.07041 -0.00000 0.00017 -0.00030 -0.00012 2.07029 R68 2.06586 0.00006 -0.00000 0.00017 0.00017 2.06603 R69 2.06659 -0.00005 -0.00011 0.00021 0.00009 2.06668 R70 1.90773 0.00047 0.00001 0.00047 0.00048 1.90821 R71 1.91440 -0.00021 -0.00031 0.00007 -0.00024 1.91416 R72 2.33049 0.00082 -0.00027 0.00120 0.00094 2.33142 R73 2.87364 -0.00033 -0.00056 0.00007 -0.00050 2.87315 R74 2.07026 0.00004 0.00016 -0.00022 -0.00005 2.07021 R75 2.06561 0.00033 0.00012 0.00029 0.00041 2.06603 R76 2.06730 -0.00000 -0.00023 0.00042 0.00020 2.06750 R77 1.91934 0.00159 0.00199 -0.00093 0.00106 1.92039 R78 1.91191 -0.00023 0.00008 -0.00052 -0.00045 1.91146 R79 2.32511 0.00017 -0.00003 0.00042 0.00040 2.32550 R80 2.86675 -0.00066 -0.00022 -0.00089 -0.00111 2.86564 R81 2.07053 -0.00003 0.00012 -0.00022 -0.00010 2.07044 R82 2.06521 0.00014 0.00015 -0.00001 0.00014 2.06534 R83 2.06626 -0.00007 -0.00015 0.00019 0.00003 2.06629 R84 1.90973 0.00018 0.00014 -0.00009 0.00005 1.90978 R85 1.91203 -0.00028 -0.00022 -0.00015 -0.00037 1.91166 R86 2.32936 -0.00006 -0.00026 -0.00020 -0.00046 2.32890 R87 2.86983 -0.00042 -0.00048 0.00023 -0.00026 2.86957 R88 2.06947 0.00043 0.00050 -0.00024 0.00025 2.06972 R89 2.06287 0.00056 0.00008 0.00066 0.00074 2.06361 R90 2.06871 -0.00033 -0.00030 0.00020 -0.00010 2.06861 R91 1.90744 0.00036 -0.00003 0.00067 0.00064 1.90808 R92 1.91023 -0.00009 0.00014 -0.00031 -0.00017 1.91006 A1 2.04295 0.00158 -0.00092 0.00410 0.00313 2.04609 A2 2.15020 -0.00167 0.00129 -0.00479 -0.00355 2.14665 A3 2.09003 0.00009 -0.00059 0.00060 -0.00004 2.08999 A4 1.87858 -0.00050 -0.00082 0.00001 -0.00082 1.87776 A5 1.93683 -0.00082 -0.00087 0.00315 0.00227 1.93910 A6 1.85746 0.00099 -0.00237 0.00253 0.00016 1.85761 A7 1.93858 0.00545 0.00272 -0.00158 0.00114 1.93972 A8 1.94112 -0.00323 -0.00057 0.00080 0.00025 1.94137 A9 1.90966 -0.00211 0.00161 -0.00457 -0.00295 1.90671 A10 2.09781 0.00405 0.00127 -0.00076 0.00041 2.09822 A11 2.04871 -0.00269 -0.00344 0.00321 -0.00033 2.04838 A12 2.13518 -0.00131 0.00240 -0.00129 0.00101 2.13619 A13 1.97685 -0.01260 -0.00380 -0.00448 -0.00828 1.96857 A14 1.86786 -0.00151 0.00179 -0.00037 0.00142 1.86927 A15 1.90031 0.00829 0.00140 0.00140 0.00280 1.90312 A16 1.91233 0.00530 -0.00139 0.00186 0.00046 1.91279 A17 1.92178 0.00211 0.00133 0.00307 0.00440 1.92618 A18 1.88173 -0.00123 0.00087 -0.00148 -0.00061 1.88112 A19 1.79796 0.02899 0.00592 0.00702 0.01294 1.81091 A20 2.03659 0.00016 0.00546 -0.00866 -0.00312 2.03348 A21 2.15209 -0.00013 0.00036 -0.00135 -0.00089 2.15120 A22 2.08275 0.00003 -0.00283 0.00254 -0.00017 2.08258 A23 1.93073 0.00163 -0.00557 0.01678 0.01118 1.94191 A24 1.88243 0.00197 0.01283 -0.01019 0.00268 1.88511 A25 1.85681 0.00016 0.00172 0.00405 0.00574 1.86256 A26 2.01390 -0.00058 -0.00399 -0.01471 -0.01872 1.99518 A27 1.84223 -0.00187 -0.00081 0.00050 -0.00037 1.84186 A28 1.93189 -0.00136 -0.00436 0.00556 0.00121 1.93310 A29 2.11504 -0.00494 -0.00078 0.00182 0.00122 2.11627 A30 2.02562 0.00570 -0.00135 -0.00109 -0.00225 2.02336 A31 2.14249 -0.00076 0.00138 -0.00054 0.00102 2.14351 A32 2.01425 -0.01334 -0.01444 0.00998 -0.00445 2.00980 A33 1.86915 -0.00052 0.00079 0.00358 0.00446 1.87360 A34 1.89144 0.00801 0.00860 -0.01030 -0.00170 1.88975 A35 1.91525 0.00658 0.00204 0.00092 0.00304 1.91829 A36 1.89776 0.00105 0.00063 -0.00111 -0.00055 1.89721 A37 1.87084 -0.00107 0.00346 -0.00412 -0.00060 1.87024 A38 1.69882 0.02951 0.01689 -0.01204 0.00486 1.70367 A39 2.07412 0.00030 0.00001 0.00131 0.00134 2.07546 A40 2.10491 -0.00024 -0.00092 0.00130 0.00039 2.10531 A41 2.08433 -0.00004 -0.00076 0.00033 -0.00041 2.08392 A42 1.97281 -0.00046 -0.00044 0.00340 0.00296 1.97577 A43 1.89863 0.00096 0.00132 0.00107 0.00240 1.90103 A44 1.89347 0.00015 0.00436 -0.00397 0.00039 1.89386 A45 1.94531 -0.00107 -0.00191 -0.00004 -0.00196 1.94335 A46 1.83403 0.00058 -0.00137 -0.00132 -0.00268 1.83135 A47 1.91791 -0.00017 -0.00197 0.00061 -0.00135 1.91657 A48 2.09333 -0.00260 -0.00090 -0.00256 -0.00341 2.08992 A49 2.03367 0.00018 -0.00071 0.00094 0.00027 2.03394 A50 2.15281 0.00251 0.00270 0.00186 0.00460 2.15740 A51 2.00462 0.00475 -0.00213 0.00016 -0.00198 2.00264 A52 1.87589 -0.00200 -0.00175 -0.00180 -0.00355 1.87234 A53 1.90282 -0.00095 0.00187 0.00283 0.00470 1.90752 A54 1.92283 -0.00168 0.00108 -0.00198 -0.00090 1.92193 A55 1.88501 -0.00100 0.00049 0.00080 0.00129 1.88630 A56 1.86814 0.00067 0.00064 0.00002 0.00067 1.86880 A57 2.16238 -0.00069 -0.00008 -0.00256 -0.00263 2.15975 A58 2.29184 0.00147 -0.00017 0.00225 0.00208 2.29393 A59 1.82891 -0.00078 0.00024 0.00034 0.00057 1.82948 A60 1.89575 0.00046 -0.00022 -0.00007 -0.00030 1.89545 A61 2.20555 -0.00034 -0.00011 0.00028 0.00018 2.20573 A62 2.18187 -0.00013 0.00031 -0.00018 0.00013 2.18201 A63 1.91889 0.00090 -0.00022 -0.00039 -0.00062 1.91827 A64 2.24633 -0.00044 0.00065 -0.00057 0.00007 2.24639 A65 2.11785 -0.00039 -0.00038 0.00105 0.00066 2.11851 A66 1.92591 0.00107 0.00040 0.00055 0.00094 1.92684 A67 2.15883 -0.00059 -0.00042 -0.00040 -0.00083 2.15799 A68 2.19840 -0.00046 0.00004 -0.00007 -0.00005 2.19835 A69 1.85503 -0.00156 -0.00013 -0.00027 -0.00044 1.85460 A70 2.19575 0.00372 -0.00338 0.01372 0.01034 2.20609 A71 2.21611 -0.00165 0.00451 -0.01157 -0.00712 2.20899 A72 2.05690 -0.00180 0.00079 -0.00540 -0.00460 2.05230 A73 2.11323 0.00234 0.00262 0.00397 0.00659 2.11982 A74 2.06562 -0.00038 -0.00151 -0.00349 -0.00499 2.06063 A75 1.99175 -0.00025 0.00408 -0.00865 -0.00457 1.98717 A76 1.95119 0.00142 -0.00297 0.00573 0.00278 1.95397 A77 1.85706 -0.00059 -0.00228 0.00076 -0.00151 1.85555 A78 1.90216 -0.00063 0.00063 0.00124 0.00187 1.90403 A79 1.84275 0.00052 0.00168 -0.00040 0.00127 1.84402 A80 1.91439 -0.00055 -0.00114 0.00121 0.00009 1.91448 A81 2.10343 -0.00066 -0.00103 0.00042 -0.00059 2.10284 A82 2.02384 0.00009 0.00141 -0.00382 -0.00239 2.02145 A83 2.15587 0.00057 -0.00041 0.00341 0.00302 2.15889 A84 1.98593 0.00170 0.00044 0.00173 0.00217 1.98810 A85 1.89971 0.00127 -0.00003 0.00006 0.00003 1.89974 A86 1.87527 -0.00197 -0.00099 0.00219 0.00120 1.87647 A87 1.88713 -0.00061 -0.00011 0.00328 0.00317 1.89030 A88 1.94307 -0.00058 0.00098 -0.00472 -0.00374 1.93933 A89 1.86901 0.00016 -0.00037 -0.00278 -0.00315 1.86586 A90 2.17441 -0.00710 -0.00094 -0.00317 -0.00411 2.17030 A91 2.27989 0.00680 0.00082 0.00325 0.00406 2.28395 A92 1.82876 0.00031 0.00007 -0.00011 -0.00004 1.82872 A93 1.89559 0.00049 -0.00048 0.00089 0.00042 1.89601 A94 2.20311 -0.00025 0.00016 -0.00043 -0.00027 2.20284 A95 2.18438 -0.00022 0.00025 -0.00033 -0.00008 2.18430 A96 1.92108 -0.00216 0.00001 -0.00081 -0.00081 1.92027 A97 2.23149 0.00096 0.00053 -0.00022 0.00031 2.23181 A98 2.13039 0.00121 -0.00051 0.00098 0.00048 2.13087 A99 1.92547 0.00264 0.00085 0.00000 0.00085 1.92631 A100 2.15647 -0.00124 -0.00021 0.00001 -0.00019 2.15627 A101 2.20120 -0.00140 -0.00064 0.00000 -0.00063 2.20058 A102 1.85387 -0.00128 -0.00047 0.00004 -0.00041 1.85346 A103 2.18521 0.01560 0.00636 0.01077 0.01712 2.20233 A104 2.24051 -0.01431 -0.00496 -0.01317 -0.01805 2.22246 A105 2.16477 0.01720 0.01668 -0.01885 -0.00220 2.16257 A106 1.95684 -0.00868 -0.00580 0.01164 0.00577 1.96260 A107 1.81781 -0.00909 -0.00434 0.00037 -0.00414 1.81367 A108 1.83567 -0.00988 -0.01039 0.00553 -0.00487 1.83080 A109 1.98000 -0.00973 -0.00822 -0.00073 -0.00903 1.97097 A110 1.63938 0.02129 0.01062 0.01026 0.02090 1.66028 A111 2.13869 0.00024 0.00132 -0.00076 0.00056 2.13925 A112 2.01585 -0.00055 -0.00094 0.00105 0.00011 2.01596 A113 2.12856 0.00031 -0.00040 -0.00028 -0.00068 2.12789 A114 1.90003 -0.00005 -0.00018 -0.00021 -0.00038 1.89965 A115 1.98198 -0.00018 -0.00108 0.00238 0.00130 1.98328 A116 1.90132 -0.00023 0.00042 -0.00150 -0.00108 1.90024 A117 1.89531 0.00012 -0.00011 0.00065 0.00055 1.89586 A118 1.87674 0.00015 0.00043 -0.00085 -0.00042 1.87632 A119 1.90566 0.00021 0.00058 -0.00063 -0.00005 1.90561 A120 2.12872 0.00007 0.00170 -0.00127 0.00046 2.12918 A121 2.08792 -0.00000 -0.00097 0.00041 -0.00053 2.08739 A122 2.06375 -0.00010 -0.00011 -0.00048 -0.00056 2.06319 A123 2.14854 0.00087 -0.00105 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-0.04453 -0.03583 2.68313 D164 -0.44260 0.00087 0.00546 -0.04703 -0.04155 -0.48415 D165 0.67051 0.00141 0.00867 -0.04045 -0.03180 0.63872 D166 -2.49105 0.00137 0.00541 -0.04294 -0.03752 -2.52856 D167 3.12694 -0.00059 0.00078 -0.00540 -0.00462 3.12232 D168 -0.02974 0.00020 -0.00336 0.00450 0.00119 -0.02856 D169 0.00101 -0.00065 0.00332 -0.00349 -0.00020 0.00082 D170 3.12752 0.00014 -0.00082 0.00641 0.00561 3.13313 D171 -3.12290 0.00016 0.00014 0.00325 0.00341 -3.11950 D172 -0.00407 0.00055 0.00182 0.00100 0.00289 -0.00118 D173 0.00169 0.00004 -0.00264 0.00109 -0.00153 0.00016 D174 3.12052 0.00043 -0.00097 -0.00116 -0.00204 3.11848 D175 -0.00349 0.00104 -0.00289 0.00479 0.00193 -0.00156 D176 3.12844 0.00056 -0.00212 0.00673 0.00471 3.13315 D177 -3.13019 0.00027 0.00119 -0.00498 -0.00380 -3.13399 D178 0.00173 -0.00021 0.00196 -0.00304 -0.00101 0.00072 D179 -0.00378 0.00058 0.00098 0.00172 0.00269 -0.00109 D180 -3.06057 0.00144 -0.01209 0.03021 0.01843 -3.04214 D181 -3.12417 0.00022 -0.00059 0.00383 0.00318 -3.12099 D182 0.10223 0.00108 -0.01366 0.03233 0.01891 0.12114 D183 0.00442 -0.00099 0.00118 -0.00398 -0.00281 0.00161 D184 3.05762 0.00010 0.01529 -0.03208 -0.01648 3.04114 D185 -3.12721 -0.00049 0.00038 -0.00598 -0.00568 -3.13289 D186 -0.07401 0.00059 0.01449 -0.03409 -0.01935 -0.09336 D187 1.56856 -0.00237 -0.01975 0.06929 0.04951 1.61808 D188 -2.31301 0.00478 -0.00771 0.04295 0.03527 -2.27774 D189 -0.42090 0.00191 -0.01605 0.05387 0.03781 -0.38310 D190 -1.46911 -0.00246 -0.03603 0.10315 0.06711 -1.40199 D191 0.93251 0.00469 -0.02399 0.07682 0.05287 0.98537 D192 2.82461 0.00182 -0.03233 0.08774 0.05541 2.88002 D193 -1.91648 0.00001 0.01193 -0.04397 -0.03204 -1.94852 D194 0.19715 0.00000 0.01095 -0.04171 -0.03075 0.16640 D195 2.32495 -0.00002 0.01128 -0.04200 -0.03072 2.29423 D196 1.21214 -0.00012 0.01045 -0.04304 -0.03259 1.17955 D197 -2.95741 -0.00012 0.00948 -0.04078 -0.03130 -2.98871 D198 -0.82961 -0.00014 0.00980 -0.04107 -0.03127 -0.86088 D199 -1.93695 -0.00013 0.01092 -0.04704 -0.03612 -1.97307 D200 0.17868 -0.00020 0.01003 -0.04527 -0.03524 0.14344 D201 2.30541 -0.00016 0.01039 -0.04515 -0.03476 2.27065 D202 1.17824 0.00010 0.01443 -0.05212 -0.03769 1.14054 D203 -2.98932 0.00002 0.01354 -0.05035 -0.03681 -3.02613 D204 -0.86259 0.00006 0.01390 -0.05022 -0.03633 -0.89892 D205 -1.86552 -0.00009 0.00980 -0.04070 -0.03089 -1.89641 D206 0.24822 -0.00016 0.00872 -0.03863 -0.02990 0.21832 D207 2.37532 -0.00012 0.00928 -0.03897 -0.02969 2.34563 D208 1.24235 0.00008 0.00892 -0.03462 -0.02571 1.21664 D209 -2.92709 0.00001 0.00784 -0.03255 -0.02472 -2.95181 D210 -0.80000 0.00004 0.00839 -0.03289 -0.02450 -0.82450 D211 -1.96758 0.00079 0.00749 -0.01560 -0.00812 -1.97570 D212 0.15666 0.00061 0.00642 -0.01236 -0.00595 0.15071 D213 2.28029 0.00050 0.00634 -0.01350 -0.00716 2.27313 D214 1.17720 -0.00047 -0.00554 -0.01962 -0.02516 1.15204 D215 -2.98174 -0.00065 -0.00661 -0.01639 -0.02300 -3.00474 D216 -0.85811 -0.00077 -0.00669 -0.01752 -0.02421 -0.88231 Item Value Threshold Converged? Maximum Force 0.029508 0.000450 NO RMS Force 0.003538 0.000300 NO Maximum Displacement 0.887731 0.001800 NO RMS Displacement 0.182056 0.001200 NO Predicted change in Energy=-2.564324D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:57:18 2025, MaxMem= 4026531840 cpu: 2.8 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.311350 5.411914 -0.651661 2 6 0 2.064071 5.113224 -1.344783 3 6 0 1.400482 6.448496 -1.700274 4 8 0 1.225701 7.313307 -0.824148 5 6 0 1.134227 4.244931 -0.467574 6 16 0 -0.348462 3.626587 -1.387879 7 1 0 3.292487 6.152418 0.035925 8 1 0 2.335889 4.555126 -2.243202 9 1 0 1.726587 3.395895 -0.113235 10 1 0 0.824865 4.824677 0.407097 11 7 0 -0.783011 8.922947 0.518859 12 6 0 -1.329114 7.978590 1.492731 13 6 0 -0.311688 7.680340 2.614636 14 8 0 -0.617129 7.797713 3.802072 15 6 0 -1.813186 6.732533 0.727950 16 16 0 -2.335026 5.308092 1.792728 17 1 0 -0.127508 8.546473 -0.159250 18 1 0 -2.164022 8.480241 1.981735 19 1 0 -2.645372 7.044659 0.088706 20 1 0 -1.008763 6.401101 0.069992 21 7 0 -3.188508 -4.051592 1.841560 22 6 0 -3.414699 -2.616946 1.767188 23 6 0 -4.257260 -2.197369 0.546233 24 8 0 -4.951415 -1.174718 0.601656 25 6 0 -2.042120 -1.888922 1.784304 26 6 0 -2.125625 -0.397121 1.803217 27 7 0 -2.626672 0.331728 2.868523 28 6 0 -1.775989 0.543517 0.868035 29 6 0 -2.585638 1.643519 2.550226 30 7 0 -2.073079 1.809260 1.339352 31 1 0 -2.241151 -4.401078 1.782193 32 1 0 -4.006547 -2.313071 2.635984 33 1 0 -1.494112 -2.247394 2.664547 34 1 0 -1.464060 -2.185769 0.902754 35 1 0 -2.967034 -0.042908 3.745011 36 1 0 -1.337599 0.395290 -0.107935 37 1 0 -2.927288 2.429395 3.207033 38 7 0 -7.364514 0.440069 -0.306564 39 6 0 -7.639463 0.825571 -1.680902 40 6 0 -8.592111 -0.136838 -2.420282 41 8 0 -8.789079 -0.014253 -3.630382 42 6 0 -6.339501 0.986997 -2.508381 43 6 0 -5.412194 2.032836 -1.981240 44 7 0 -5.502704 3.381457 -2.283165 45 6 0 -4.348956 1.937748 -1.119527 46 6 0 -4.525681 4.039101 -1.619707 47 7 0 -3.804179 3.189918 -0.899548 48 1 0 -6.604997 -0.221892 -0.144337 49 1 0 -8.167421 1.784526 -1.631878 50 1 0 -5.806700 0.029304 -2.521135 51 1 0 -6.630738 1.202579 -3.539968 52 1 0 -6.177881 3.811535 -2.902316 53 1 0 -3.964310 1.052602 -0.637356 54 1 0 -4.371137 5.105346 -1.688697 55 30 0 -2.030989 3.616903 0.216946 56 6 0 4.464234 4.718414 -0.866875 57 8 0 4.537917 3.786398 -1.670462 58 6 0 5.666465 5.181659 -0.061483 59 1 0 6.397245 5.630652 -0.743094 60 1 0 5.419354 5.910611 0.714961 61 1 0 6.139558 4.310701 0.400758 62 7 0 1.058973 6.644836 -2.981032 63 1 0 1.180113 5.928954 -3.682813 64 1 0 0.594685 7.504316 -3.248915 65 6 0 -1.267559 10.184919 0.349046 66 8 0 -2.142869 10.674937 1.067253 67 6 0 -0.625215 10.980596 -0.776084 68 1 0 -0.061513 11.814981 -0.344600 69 1 0 0.049265 10.389672 -1.401525 70 1 0 -1.413805 11.407618 -1.402800 71 7 0 0.921250 7.299995 2.209124 72 1 0 1.167334 7.201625 1.228061 73 1 0 1.613947 7.076124 2.911397 74 6 0 -4.193987 -4.897207 2.227525 75 8 0 -5.338159 -4.483535 2.412265 76 6 0 -3.820529 -6.359727 2.372902 77 1 0 -4.277243 -6.926418 1.553956 78 1 0 -2.742354 -6.538378 2.361720 79 1 0 -4.239236 -6.738260 3.309383 80 7 0 -4.125461 -2.947770 -0.560575 81 1 0 -3.608177 -3.815806 -0.544247 82 1 0 -4.669245 -2.723372 -1.383556 83 6 0 -7.792470 1.202620 0.749904 84 8 0 -8.554715 2.161436 0.614025 85 6 0 -7.277429 0.774784 2.112832 86 1 0 -8.118960 0.409946 2.711402 87 1 0 -6.509471 0.000324 2.058486 88 1 0 -6.870443 1.652686 2.624621 89 7 0 -9.173850 -1.087268 -1.659796 90 1 0 -8.976137 -1.156063 -0.672025 91 1 0 -9.831534 -1.728470 -2.081632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0689440 0.0264985 0.0229156 Leave Link 202 at Sat Jan 4 23:57:18 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7541.0319149265 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6803 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.42D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 473 GePol: Fraction of low-weight points (<1% of avg) = 6.95% GePol: Cavity surface area = 860.081 Ang**2 GePol: Cavity volume = 969.489 Ang**3 Leave Link 301 at Sat Jan 4 23:57:18 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26666 LenP2D= 81990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 782 778 782 782 782 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:57:19 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:57:19 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.022824 0.001667 -0.010339 Rot= 1.000000 -0.000346 -0.000194 -0.000187 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39068140754 Leave Link 401 at Sat Jan 4 23:57:22 2025, MaxMem= 4026531840 cpu: 66.9 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138842427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.24D-14 for 6796. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 6796 2695. Iteration 1 A^-1*A deviation from unit magnitude is 4.24D-14 for 6796. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-10 for 6793 6684. Iteration 2 A*A^-1 deviation from unit magnitude is 2.33D-15 for 777. Iteration 2 A*A^-1 deviation from orthogonality is 3.68D-15 for 6030 283. Iteration 2 A^-1*A deviation from unit magnitude is 2.11D-15 for 1362. Iteration 2 A^-1*A deviation from orthogonality is 1.55D-15 for 6803 2661. E= -3298.59616997999 DIIS: error= 4.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.59616997999 IErMin= 1 ErrMin= 4.71D-03 ErrMax= 4.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-02 BMatP= 4.90D-02 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.71D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.763 Goal= None Shift= 0.000 GapD= 0.763 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.77D-04 MaxDP=3.24D-02 OVMax= 3.69D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.77D-04 CP: 9.99D-01 E= -3298.68559587839 Delta-E= -0.089425898404 Rises=F Damp=F DIIS: error= 7.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68559587839 IErMin= 2 ErrMin= 7.09D-04 ErrMax= 7.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-04 BMatP= 4.90D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03 Coeff-Com: -0.586D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.582D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.93D-05 MaxDP=9.75D-03 DE=-8.94D-02 OVMax= 1.26D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.34D-05 CP: 9.99D-01 1.07D+00 E= -3298.68571100534 Delta-E= -0.000115126952 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68571100534 IErMin= 2 ErrMin= 7.09D-04 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-03 BMatP= 9.22D-04 IDIUse=3 WtCom= 2.12D-01 WtEn= 7.88D-01 Coeff-Com: -0.480D-01 0.653D+00 0.395D+00 Coeff-En: 0.000D+00 0.468D+00 0.532D+00 Coeff: -0.101D-01 0.507D+00 0.503D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.92D-05 MaxDP=9.76D-03 DE=-1.15D-04 OVMax= 1.39D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.66D-05 CP: 9.99D-01 1.09D+00 3.08D-01 E= -3298.68661716189 Delta-E= -0.000906156551 Rises=F Damp=F DIIS: error= 9.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68661716189 IErMin= 2 ErrMin= 7.09D-04 ErrMax= 9.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-04 BMatP= 9.22D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.34D-03 Coeff-Com: -0.141D-01 0.153D+00 0.357D+00 0.504D+00 Coeff-En: 0.000D+00 0.000D+00 0.286D+00 0.714D+00 Coeff: -0.139D-01 0.152D+00 0.356D+00 0.506D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=3.85D-03 DE=-9.06D-04 OVMax= 6.17D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.50D-06 CP: 9.99D-01 1.09D+00 5.58D-01 6.12D-01 E= -3298.68703352123 Delta-E= -0.000416359333 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68703352123 IErMin= 5 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-06 BMatP= 5.46D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.338D-02 0.256D-01 0.155D+00 0.270D+00 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.338D-02 0.255D-01 0.155D+00 0.269D+00 0.553D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=5.25D-04 DE=-4.16D-04 OVMax= 8.73D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.68D-06 CP: 9.99D-01 1.09D+00 5.60D-01 6.57D-01 7.23D-01 E= -3298.68704139826 Delta-E= -0.000007877035 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68704139826 IErMin= 6 ErrMin= 2.98D-05 ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-07 BMatP= 9.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-03-0.126D-01 0.185D-01 0.510D-01 0.270D+00 0.672D+00 Coeff: 0.479D-03-0.126D-01 0.185D-01 0.510D-01 0.270D+00 0.672D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=1.15D-04 DE=-7.88D-06 OVMax= 2.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.13D-07 CP: 9.99D-01 1.09D+00 5.66D-01 6.68D-01 7.74D-01 CP: 7.48D-01 E= -3298.68704211855 Delta-E= -0.000000720291 Rises=F Damp=F DIIS: error= 8.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68704211855 IErMin= 7 ErrMin= 8.09D-06 ErrMax= 8.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 9.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-03-0.917D-02-0.403D-03 0.101D-01 0.118D+00 0.389D+00 Coeff-Com: 0.493D+00 Coeff: 0.516D-03-0.917D-02-0.403D-03 0.101D-01 0.118D+00 0.389D+00 Coeff: 0.493D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=4.88D-05 DE=-7.20D-07 OVMax= 5.18D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.33D-07 CP: 9.99D-01 1.09D+00 5.66D-01 6.70D-01 7.85D-01 CP: 7.97D-01 6.69D-01 E= -3298.68704222595 Delta-E= -0.000000107395 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68704222595 IErMin= 8 ErrMin= 3.54D-06 ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-03-0.351D-02-0.227D-02-0.331D-03 0.328D-01 0.133D+00 Coeff-Com: 0.266D+00 0.574D+00 Coeff: 0.226D-03-0.351D-02-0.227D-02-0.331D-03 0.328D-01 0.133D+00 Coeff: 0.266D+00 0.574D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=1.49D-05 DE=-1.07D-07 OVMax= 2.53D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 9.99D-01 1.09D+00 5.66D-01 6.70D-01 7.92D-01 CP: 8.04D-01 7.17D-01 8.14D-01 E= -3298.68704223401 Delta-E= -0.000000008062 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68704223401 IErMin= 9 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-04-0.299D-04-0.124D-02-0.242D-02-0.628D-02-0.646D-02 Coeff-Com: 0.484D-01 0.333D+00 0.635D+00 Coeff: 0.191D-04-0.299D-04-0.124D-02-0.242D-02-0.628D-02-0.646D-02 Coeff: 0.484D-01 0.333D+00 0.635D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.87D-08 MaxDP=7.33D-06 DE=-8.06D-09 OVMax= 1.03D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.78D-08 CP: 9.99D-01 1.09D+00 5.66D-01 6.70D-01 7.92D-01 CP: 8.11D-01 7.41D-01 9.00D-01 7.18D-01 E= -3298.68704223572 Delta-E= -0.000000001712 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68704223572 IErMin=10 ErrMin= 2.81D-07 ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-05 0.226D-03-0.433D-03-0.112D-02-0.512D-02-0.118D-01 Coeff-Com: 0.461D-02 0.118D+00 0.302D+00 0.594D+00 Coeff: -0.620D-05 0.226D-03-0.433D-03-0.112D-02-0.512D-02-0.118D-01 Coeff: 0.461D-02 0.118D+00 0.302D+00 0.594D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=1.52D-06 DE=-1.71D-09 OVMax= 2.42D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 9.99D-01 1.09D+00 5.66D-01 6.70D-01 7.92D-01 CP: 8.11D-01 7.47D-01 9.12D-01 7.54D-01 7.26D-01 E= -3298.68704223642 Delta-E= -0.000000000693 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.68704223642 IErMin=11 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-05 0.138D-03-0.124D-03-0.402D-03-0.238D-02-0.625D-02 Coeff-Com: -0.231D-02 0.336D-01 0.109D+00 0.362D+00 0.506D+00 Coeff: -0.563D-05 0.138D-03-0.124D-03-0.402D-03-0.238D-02-0.625D-02 Coeff: -0.231D-02 0.336D-01 0.109D+00 0.362D+00 0.506D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.05D-09 MaxDP=5.70D-07 DE=-6.93D-10 OVMax= 6.92D-07 Error on total polarization charges = 0.01299 SCF Done: E(RB3LYP) = -3298.68704224 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0283 KE= 3.207800661733D+03 PE=-2.285082633523D+04 EE= 8.803306716337D+03 Leave Link 502 at Sat Jan 4 23:58:46 2025, MaxMem= 4026531840 cpu: 1902.4 elap: 83.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Jan 4 23:58:46 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= 42778 NPrTT= 267116 LenC2= 26666 LenP2D= 81990. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 305 Leave Link 701 at Sat Jan 4 23:58:49 2025, MaxMem= 4026531840 cpu: 70.5 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jan 4 23:58:50 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.4 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Jan 4 23:59:03 2025, MaxMem= 4026531840 cpu: 299.0 elap: 12.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 1.79153033D+00-9.47516180D+00-2.51564051D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000966270 0.000877488 0.000149249 2 6 -0.000199442 -0.000950277 -0.000171027 3 6 0.001609326 0.000193069 -0.003193360 4 8 0.000969245 -0.001084709 0.003069117 5 6 0.000769654 -0.000730712 0.000640947 6 16 0.000898766 0.001172476 0.000361650 7 1 0.000514822 0.000476412 -0.000045989 8 1 -0.000439740 0.000236510 -0.000366687 9 1 -0.000154083 0.000083754 -0.000198863 10 1 0.000094336 -0.000576752 -0.000014104 11 7 -0.003696493 0.001960634 -0.000636601 12 6 0.000951356 0.003363162 0.000438906 13 6 -0.002138898 -0.000212677 0.001045248 14 8 -0.000549930 0.000169695 0.000048171 15 6 0.000242672 -0.000236063 0.001001273 16 16 0.000143566 0.000808888 -0.002055675 17 1 0.001695166 0.000890183 -0.001257741 18 1 -0.000497208 -0.000374316 0.000479131 19 1 -0.000249339 -0.000136950 0.000355046 20 1 0.000122693 -0.001025370 -0.000444581 21 7 -0.000062938 -0.000387034 -0.000375312 22 6 -0.000443622 0.000123163 0.000338715 23 6 0.000921281 0.001807108 0.000209535 24 8 -0.001272749 -0.000119255 -0.000287278 25 6 0.000002602 -0.000020329 -0.000322342 26 6 0.000220220 -0.000341815 0.000302133 27 7 -0.000462507 0.000115200 -0.000205362 28 6 -0.000261412 -0.000059353 0.000019750 29 6 0.000047961 0.000510895 0.000440281 30 7 0.000883776 -0.000266787 -0.000972622 31 1 0.000129474 -0.000194603 0.000061395 32 1 0.000073679 0.000215925 -0.000181193 33 1 -0.000025013 -0.000058542 0.000164049 34 1 0.000011115 -0.000074390 -0.000008692 35 1 -0.000094168 0.000003231 0.000076201 36 1 -0.000077473 -0.000094933 0.000008683 37 1 0.000139936 0.000008609 0.000058611 38 7 0.001153136 0.000799540 -0.000591382 39 6 -0.001465675 -0.000426673 0.000418164 40 6 0.001554416 -0.001260549 -0.001018425 41 8 -0.000738566 0.000602573 0.000153527 42 6 -0.000152882 0.000637406 0.000116186 43 6 0.000618897 -0.000348617 -0.000074405 44 7 -0.000180024 0.000056103 0.000398422 45 6 -0.000841768 0.000613323 -0.000077482 46 6 0.000302749 0.000138627 0.000056802 47 7 0.000569372 -0.000952091 -0.000401126 48 1 -0.000032401 -0.000091253 0.001430528 49 1 0.000682984 -0.000026748 0.000297808 50 1 -0.000062300 -0.000064877 -0.000123268 51 1 0.000071948 -0.000210990 -0.000109362 52 1 -0.000168257 0.000064749 -0.000017208 53 1 0.000336542 -0.000087952 0.000161690 54 1 0.000161297 -0.000024234 0.000018113 55 30 -0.002875730 -0.001649498 0.001466195 56 6 0.000706553 -0.001121955 -0.000091462 57 8 -0.000270531 0.000509143 -0.000012431 58 6 -0.000141379 0.000145329 -0.000223681 59 1 -0.000033763 -0.000070429 -0.000027699 60 1 -0.000154218 0.000005754 -0.000092475 61 1 -0.000071427 -0.000073094 0.000052177 62 7 0.000449513 -0.000181732 0.000856056 63 1 -0.000279843 -0.000305582 -0.000107500 64 1 -0.000055580 -0.000129965 0.000031963 65 6 0.001447268 -0.001418862 0.001911179 66 8 -0.000913190 0.000647447 0.000165707 67 6 -0.000116233 -0.000043953 -0.000367968 68 1 -0.000096745 0.000017804 0.000102554 69 1 0.000104675 -0.000368585 0.000189431 70 1 -0.000047922 0.000051792 -0.000097276 71 7 0.001965065 -0.001613121 -0.001889374 72 1 0.000002938 0.000962942 -0.000099919 73 1 0.000010741 0.000272420 -0.000347024 74 6 -0.000110147 0.000207485 -0.000419271 75 8 0.000044959 0.000032653 0.000050308 76 6 0.000050726 0.000088039 -0.000042604 77 1 -0.000021977 0.000084901 0.000009108 78 1 0.000130146 0.000125094 -0.000018762 79 1 0.000044757 0.000011134 0.000043438 80 7 -0.000094948 -0.000993449 -0.000184924 81 1 -0.000208367 -0.000264755 -0.000029897 82 1 0.000227368 0.000037229 -0.000038319 83 6 0.001617656 0.001446675 0.000465239 84 8 -0.000244949 -0.001274753 -0.000401047 85 6 -0.000059279 -0.000248723 0.000039416 86 1 -0.000194135 -0.000190562 0.000213843 87 1 -0.000139364 0.000017995 -0.000274379 88 1 -0.000281240 0.000101896 -0.000189798 89 7 -0.000765072 -0.000134815 0.000141593 90 1 -0.000315256 -0.000048824 -0.000003754 91 1 0.000029102 -0.000122950 0.000052110 ------------------------------------------------------------------- Cartesian Forces: Max 0.003696493 RMS 0.000754956 Leave Link 716 at Sat Jan 4 23:59:03 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 0.016611890 RMS 0.001627733 Search for a local minimum. Step number 31 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16277D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 DE= -1.31D-03 DEPred=-2.56D-03 R= 5.11D-01 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 1.1309D+00 1.6236D+00 Trust test= 5.11D-01 RLast= 5.41D-01 DXMaxT set to 1.13D+00 ITU= 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 ITU= 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.00260 0.00316 0.00381 0.00387 Eigenvalues --- 0.00417 0.00431 0.00439 0.00464 0.00482 Eigenvalues --- 0.00496 0.00521 0.00641 0.00650 0.00660 Eigenvalues --- 0.00660 0.00667 0.00896 0.01020 0.01104 Eigenvalues --- 0.01229 0.01251 0.01312 0.01358 0.01398 Eigenvalues --- 0.01409 0.01423 0.01434 0.01437 0.01476 Eigenvalues --- 0.01495 0.01578 0.01693 0.01791 0.01837 Eigenvalues --- 0.01968 0.02070 0.02117 0.02133 0.02155 Eigenvalues --- 0.02172 0.02209 0.02233 0.02295 0.02338 Eigenvalues --- 0.02358 0.02368 0.02424 0.02451 0.02472 Eigenvalues --- 0.02484 0.02498 0.02543 0.02548 0.02556 Eigenvalues --- 0.02780 0.03064 0.03107 0.03515 0.03939 Eigenvalues --- 0.04008 0.04043 0.04301 0.04494 0.04701 Eigenvalues --- 0.04772 0.04954 0.05025 0.05133 0.05326 Eigenvalues --- 0.05371 0.05508 0.05563 0.05884 0.05940 Eigenvalues --- 0.06089 0.06350 0.06417 0.06527 0.06610 Eigenvalues --- 0.06748 0.06892 0.06935 0.06941 0.06951 Eigenvalues --- 0.06988 0.07570 0.07585 0.07589 0.07623 Eigenvalues --- 0.09481 0.09664 0.09879 0.10439 0.10781 Eigenvalues --- 0.11206 0.11474 0.11771 0.12125 0.12787 Eigenvalues --- 0.13013 0.13082 0.13402 0.13780 0.14616 Eigenvalues --- 0.14866 0.15426 0.15526 0.15708 0.15770 Eigenvalues --- 0.15847 0.15920 0.15946 0.15980 0.15989 Eigenvalues --- 0.15991 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16016 0.16031 0.16037 0.16157 0.16386 Eigenvalues --- 0.16994 0.17332 0.17422 0.18061 0.18142 Eigenvalues --- 0.18542 0.19032 0.19881 0.19949 0.20749 Eigenvalues --- 0.21617 0.21810 0.22004 0.22047 0.22070 Eigenvalues --- 0.22383 0.22739 0.22799 0.23126 0.23458 Eigenvalues --- 0.23545 0.23681 0.23839 0.24371 0.24794 Eigenvalues --- 0.24853 0.24938 0.24965 0.24991 0.24997 Eigenvalues --- 0.25003 0.25023 0.25035 0.25109 0.25143 Eigenvalues --- 0.25285 0.25334 0.25668 0.25808 0.26634 Eigenvalues --- 0.28135 0.28925 0.28977 0.29175 0.29242 Eigenvalues --- 0.29540 0.29781 0.30260 0.31338 0.31542 Eigenvalues --- 0.31552 0.31561 0.31730 0.32001 0.32703 Eigenvalues --- 0.33264 0.33355 0.33453 0.34253 0.34735 Eigenvalues --- 0.34757 0.34795 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34816 0.34823 Eigenvalues --- 0.34849 0.35508 0.35831 0.35930 0.35964 Eigenvalues --- 0.35971 0.36003 0.36018 0.36030 0.36045 Eigenvalues --- 0.36055 0.36095 0.36105 0.36112 0.36138 Eigenvalues --- 0.36221 0.36447 0.36870 0.40840 0.41870 Eigenvalues --- 0.44294 0.44926 0.45526 0.45962 0.45966 Eigenvalues --- 0.45969 0.45972 0.45973 0.45974 0.45989 Eigenvalues --- 0.47594 0.47956 0.48269 0.50871 0.51241 Eigenvalues --- 0.51278 0.51369 0.51476 0.51625 0.52882 Eigenvalues --- 0.54054 0.54203 0.54424 0.54983 0.55327 Eigenvalues --- 0.55964 0.56071 0.56515 0.57064 0.58217 Eigenvalues --- 0.58373 0.61943 0.91470 0.91497 0.91532 Eigenvalues --- 0.92954 0.96311 0.97036 0.97436 0.97875 Eigenvalues --- 1.86127 2.73057 RFO step: Lambda=-6.58350336D-03 EMin= 1.20155163D-03 Quartic linear search produced a step of -0.31161. Iteration 1 RMS(Cart)= 0.28858666 RMS(Int)= 0.00654274 Iteration 2 RMS(Cart)= 0.02876705 RMS(Int)= 0.00014839 Iteration 3 RMS(Cart)= 0.00033874 RMS(Int)= 0.00013111 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013111 ITry= 1 IFail=0 DXMaxC= 1.47D+00 DCOld= 1.00D+10 DXMaxT= 1.13D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75495 -0.00035 0.00083 -0.00331 -0.00249 2.75246 R2 1.90991 0.00031 -0.00004 0.00210 0.00206 1.91197 R3 2.57475 0.00042 0.00051 0.00045 0.00096 2.57571 R4 2.89670 -0.00264 0.00037 0.00029 0.00066 2.89736 R5 2.92025 0.00025 -0.00038 -0.00568 -0.00606 2.91418 R6 2.06363 0.00007 -0.00016 0.00051 0.00036 2.06398 R7 2.34969 0.00127 -0.00129 0.00471 0.00342 2.35311 R8 2.53218 -0.00086 0.00058 -0.00160 -0.00101 2.53116 R9 3.49864 0.00109 0.00042 -0.00139 -0.00096 3.49767 R10 2.06777 -0.00021 0.00001 -0.00100 -0.00099 2.06678 R11 2.06738 -0.00035 -0.00007 -0.00098 -0.00104 2.06634 R12 4.39395 0.00195 -0.00012 0.01028 0.01016 4.40411 R13 2.76344 0.00052 -0.00085 0.00845 0.00760 2.77104 R14 1.91902 0.00161 -0.00072 0.00353 0.00281 1.92183 R15 2.57461 -0.00141 0.00094 -0.00709 -0.00615 2.56846 R16 2.91703 -0.00129 0.00001 0.00016 0.00017 2.91720 R17 2.91035 0.00273 -0.00044 0.00344 0.00300 2.91335 R18 2.05959 0.00042 -0.00024 0.00313 0.00289 2.06247 R19 2.32757 0.00020 0.00001 0.00160 0.00161 2.32918 R20 2.55584 0.00262 -0.00040 0.00929 0.00890 2.56474 R21 3.50242 0.00142 0.00012 0.00006 0.00018 3.50260 R22 2.06887 -0.00006 -0.00002 -0.00017 -0.00020 2.06868 R23 2.06132 0.00067 0.00007 0.00282 0.00290 2.06422 R24 4.40580 0.00189 -0.00154 0.01219 0.01066 4.41646 R25 2.74817 0.00002 -0.00018 0.00159 0.00142 2.74959 R26 1.91147 0.00018 -0.00014 0.00145 0.00131 1.91278 R27 2.58763 -0.00053 0.00043 -0.00331 -0.00289 2.58474 R28 2.91330 0.00062 0.00086 -0.00475 -0.00389 2.90941 R29 2.93625 0.00020 0.00054 -0.00238 -0.00184 2.93441 R30 2.06787 -0.00012 -0.00002 -0.00011 -0.00013 2.06775 R31 2.33803 0.00060 0.00008 -0.00114 -0.00105 2.33697 R32 2.53920 0.00088 -0.00024 0.00349 0.00326 2.54246 R33 2.82373 -0.00066 0.00022 -0.00233 -0.00211 2.82162 R34 2.07323 0.00014 -0.00003 0.00035 0.00033 2.07356 R35 2.06957 0.00003 -0.00006 0.00066 0.00059 2.07017 R36 2.61653 0.00048 0.00018 -0.00027 -0.00009 2.61644 R37 2.59217 -0.00060 -0.00035 0.00103 0.00068 2.59285 R38 2.55203 0.00016 0.00022 0.00001 0.00023 2.55226 R39 1.91267 0.00010 -0.00002 0.00029 0.00027 1.91294 R40 2.61337 -0.00054 -0.00028 -0.00002 -0.00030 2.61307 R41 2.04114 -0.00003 -0.00001 0.00001 0.00001 2.04115 R42 2.50444 0.00013 -0.00006 0.00124 0.00118 2.50562 R43 2.04031 -0.00000 -0.00001 0.00003 0.00003 2.04034 R44 4.02167 -0.00110 -0.00176 0.00241 0.00065 4.02232 R45 2.74694 0.00085 0.00045 -0.00411 -0.00367 2.74328 R46 1.92843 0.00026 0.00027 -0.00193 -0.00167 1.92676 R47 2.59158 -0.00040 0.00045 -0.00757 -0.00712 2.58446 R48 2.91560 0.00106 0.00059 -0.00060 -0.00001 2.91559 R49 2.92797 -0.00017 -0.00110 0.00863 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0.15660 D201 2.27065 -0.00024 0.01083 0.00378 0.01461 2.28526 D202 1.14054 0.00016 0.01175 0.01683 0.02857 1.16912 D203 -3.02613 0.00003 0.01147 0.01324 0.02471 -3.00142 D204 -0.89892 0.00007 0.01132 0.01484 0.02615 -0.87277 D205 -1.89641 -0.00003 0.00963 0.00812 0.01775 -1.87867 D206 0.21832 -0.00006 0.00932 0.00519 0.01451 0.23283 D207 2.34563 -0.00009 0.00925 0.00618 0.01543 2.36106 D208 1.21664 0.00005 0.00801 0.01328 0.02129 1.23793 D209 -2.95181 0.00001 0.00770 0.01035 0.01805 -2.93376 D210 -0.82450 -0.00002 0.00764 0.01134 0.01897 -0.80553 D211 -1.97570 0.00041 0.00253 0.04499 0.04756 -1.92814 D212 0.15071 0.00040 0.00185 0.03908 0.04097 0.19168 D213 2.27313 0.00041 0.00223 0.04278 0.04504 2.31818 D214 1.15204 -0.00027 0.00784 -0.00494 0.00287 1.15491 D215 -3.00474 -0.00028 0.00717 -0.01085 -0.00372 -3.00846 D216 -0.88231 -0.00027 0.00754 -0.00715 0.00036 -0.88196 Item Value Threshold Converged? Maximum Force 0.016612 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 1.474210 0.001800 NO RMS Displacement 0.307517 0.001200 NO Predicted change in Energy=-4.194189D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jan 4 23:59:03 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.531463 5.038400 -0.866047 2 6 0 2.220750 4.823470 -1.463826 3 6 0 1.635895 6.204315 -1.783142 4 8 0 1.518807 7.058945 -0.885116 5 6 0 1.294996 4.017967 -0.529871 6 16 0 -0.251175 3.509375 -1.411052 7 1 0 3.621660 5.774625 -0.177923 8 1 0 2.391205 4.251311 -2.378435 9 1 0 1.842207 3.126787 -0.209676 10 1 0 1.061617 4.609608 0.359593 11 7 0 -1.085613 9.217366 0.750815 12 6 0 -1.525429 8.071286 1.552880 13 6 0 -0.479347 7.681082 2.618951 14 8 0 -0.779124 7.637948 3.813711 15 6 0 -1.906123 6.883411 0.646903 16 16 0 -2.366061 5.382250 1.632003 17 1 0 -0.368461 9.052858 0.048749 18 1 0 -2.401908 8.406387 2.110261 19 1 0 -2.754761 7.193086 0.028620 20 1 0 -1.079201 6.646443 -0.026332 21 7 0 -3.189877 -3.948709 2.032203 22 6 0 -3.414942 -2.519204 1.880717 23 6 0 -4.138670 -2.160782 0.569957 24 8 0 -4.855560 -1.154335 0.520058 25 6 0 -2.052271 -1.783167 1.993132 26 6 0 -2.145178 -0.294164 1.932314 27 7 0 -2.728689 0.483418 2.918161 28 6 0 -1.748097 0.598445 0.968899 29 6 0 -2.674242 1.777177 2.534316 30 7 0 -2.079967 1.884414 1.353893 31 1 0 -2.239418 -4.291244 2.094214 32 1 0 -4.085989 -2.178821 2.675147 33 1 0 -1.591286 -2.096055 2.938445 34 1 0 -1.391542 -2.117441 1.185800 35 1 0 -3.125895 0.151360 3.788035 36 1 0 -1.249777 0.403528 0.030621 37 1 0 -3.063894 2.592942 3.124613 38 7 0 -7.297011 0.448110 -0.421456 39 6 0 -7.592020 0.847952 -1.785448 40 6 0 -8.551113 -0.106086 -2.527327 41 8 0 -8.793062 0.069234 -3.722764 42 6 0 -6.298521 1.017039 -2.628847 43 6 0 -5.358501 2.050036 -2.096978 44 7 0 -5.457156 3.405468 -2.365312 45 6 0 -4.286213 1.939737 -1.248153 46 6 0 -4.464368 4.049393 -1.712685 47 7 0 -3.734510 3.187288 -1.017905 48 1 0 -6.532116 -0.208367 -0.268002 49 1 0 -8.118232 1.805657 -1.721998 50 1 0 -5.772367 0.056523 -2.661157 51 1 0 -6.594710 1.248341 -3.656085 52 1 0 -6.144445 3.848254 -2.962265 53 1 0 -3.897029 1.047725 -0.781676 54 1 0 -4.309993 5.116674 -1.761693 55 30 0 -1.991075 3.627133 0.135031 56 6 0 4.622813 4.296505 -1.207123 57 8 0 4.575407 3.386142 -2.036198 58 6 0 5.912861 4.683484 -0.509283 59 1 0 6.591340 5.133615 -1.242493 60 1 0 5.768206 5.389991 0.312686 61 1 0 6.392376 3.778036 -0.127491 62 7 0 1.249260 6.421993 -3.046951 63 1 0 1.294836 5.701180 -3.753795 64 1 0 0.821087 7.305805 -3.292897 65 6 0 -1.695366 10.431105 0.799607 66 8 0 -2.628945 10.692717 1.563632 67 6 0 -1.127135 11.471989 -0.150305 68 1 0 -0.637228 12.257837 0.435519 69 1 0 -0.402212 11.062669 -0.860195 70 1 0 -1.949486 11.937115 -0.701479 71 7 0 0.769578 7.419010 2.156895 72 1 0 1.015943 7.447214 1.168903 73 1 0 1.483078 7.163258 2.825988 74 6 0 -4.223017 -4.788045 2.346811 75 8 0 -5.383721 -4.382692 2.404012 76 6 0 -3.849283 -6.236926 2.583425 77 1 0 -4.199213 -6.837052 1.736068 78 1 0 -2.773626 -6.394384 2.700484 79 1 0 -4.366930 -6.593265 3.477801 80 7 0 -3.915605 -2.976945 -0.476108 81 1 0 -3.402152 -3.840534 -0.365555 82 1 0 -4.387017 -2.805058 -1.354004 83 6 0 -7.764476 1.147704 0.656727 84 8 0 -8.588589 2.057423 0.552853 85 6 0 -7.254231 0.669085 2.003453 86 1 0 -8.078380 0.204610 2.557509 87 1 0 -6.434523 -0.048232 1.916069 88 1 0 -6.924223 1.538889 2.578924 89 7 0 -9.111835 -1.080070 -1.777978 90 1 0 -8.906441 -1.169266 -0.792757 91 1 0 -9.785802 -1.704187 -2.199647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0635135 0.0267465 0.0229800 Leave Link 202 at Sat Jan 4 23:59:03 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7484.7357700372 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6966 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.32D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 519 GePol: Fraction of low-weight points (<1% of avg) = 7.45% GePol: Cavity surface area = 874.395 Ang**2 GePol: Cavity volume = 977.292 Ang**3 Leave Link 301 at Sat Jan 4 23:59:03 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26478 LenP2D= 81001. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 782 782 782 782 782 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sat Jan 4 23:59:04 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jan 4 23:59:04 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.000154 -0.026274 -0.012150 Rot= 0.999999 0.000808 0.001368 0.000659 Ang= 0.20 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39309786848 Leave Link 401 at Sat Jan 4 23:59:07 2025, MaxMem= 4026531840 cpu: 65.8 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 145575468. Iteration 1 A*A^-1 deviation from unit magnitude is 1.69D-14 for 863. Iteration 1 A*A^-1 deviation from orthogonality is 7.06D-15 for 4881 2605. Iteration 1 A^-1*A deviation from unit magnitude is 1.62D-14 for 863. Iteration 1 A^-1*A deviation from orthogonality is 4.92D-15 for 4750 4722. E= -3298.51582795014 DIIS: error= 6.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.51582795014 IErMin= 1 ErrMin= 6.89D-03 ErrMax= 6.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-01 BMatP= 1.03D-01 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.750 Goal= None Shift= 0.000 GapD= 0.750 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.28D-04 MaxDP=3.88D-02 OVMax= 5.14D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.28D-04 CP: 9.98D-01 E= -3298.67809931548 Delta-E= -0.162271365345 Rises=F Damp=F DIIS: error= 2.36D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.67809931548 IErMin= 2 ErrMin= 2.36D-03 ErrMax= 2.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-03 BMatP= 1.03D-01 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.36D-02 Coeff-Com: -0.824D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.805D-02 0.101D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.94D-04 MaxDP=3.65D-02 DE=-1.62D-01 OVMax= 4.93D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.94D-04 CP: 9.97D-01 1.02D+00 E= -3298.67184864931 Delta-E= 0.006250666174 Rises=F Damp=F DIIS: error= 4.95D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.67809931548 IErMin= 2 ErrMin= 2.36D-03 ErrMax= 4.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-02 BMatP= 4.23D-03 IDIUse=3 WtCom= 1.24D-01 WtEn= 8.76D-01 Coeff-Com: -0.450D-01 0.681D+00 0.364D+00 Coeff-En: 0.000D+00 0.703D+00 0.297D+00 Coeff: -0.560D-02 0.700D+00 0.305D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=2.29D-02 DE= 6.25D-03 OVMax= 3.29D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.88D-05 CP: 9.98D-01 1.06D+00 4.62D-01 E= -3298.68214470675 Delta-E= -0.010296057440 Rises=F Damp=F DIIS: error= 3.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68214470675 IErMin= 4 ErrMin= 3.13D-04 ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 4.23D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Coeff-Com: -0.159D-01 0.190D+00 0.397D-01 0.786D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.159D-01 0.190D+00 0.396D-01 0.787D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=1.94D-03 DE=-1.03D-02 OVMax= 1.92D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 9.98D-01 1.07D+00 4.15D-01 9.87D-01 E= -3298.68223629814 Delta-E= -0.000091591395 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68223629814 IErMin= 5 ErrMin= 1.57D-04 ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: -0.349D-02 0.278D-01-0.187D-01 0.423D+00 0.572D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.486D-03 0.100D+01 Coeff: -0.348D-02 0.277D-01-0.187D-01 0.422D+00 0.572D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.20D-06 MaxDP=7.79D-04 DE=-9.16D-05 OVMax= 8.81D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.15D-06 CP: 9.98D-01 1.07D+00 4.16D-01 1.06D+00 7.08D-01 E= -3298.68225456126 Delta-E= -0.000018263123 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68225456126 IErMin= 6 ErrMin= 2.61D-05 ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-03-0.489D-02-0.113D-01 0.113D+00 0.246D+00 0.657D+00 Coeff: -0.191D-03-0.489D-02-0.113D-01 0.113D+00 0.246D+00 0.657D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=1.68D-04 DE=-1.83D-05 OVMax= 1.70D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 9.98D-01 1.07D+00 4.18D-01 1.08D+00 7.35D-01 CP: 7.64D-01 E= -3298.68225530814 Delta-E= -0.000000746877 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68225530814 IErMin= 7 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-03-0.627D-02-0.425D-02 0.149D-01 0.752D-01 0.377D+00 Coeff-Com: 0.543D+00 Coeff: 0.287D-03-0.627D-02-0.425D-02 0.149D-01 0.752D-01 0.377D+00 Coeff: 0.543D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.82D-07 MaxDP=6.84D-05 DE=-7.47D-07 OVMax= 7.86D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.49D-07 CP: 9.98D-01 1.07D+00 4.18D-01 1.08D+00 7.45D-01 CP: 8.24D-01 6.32D-01 E= -3298.68225548682 Delta-E= -0.000000178674 Rises=F Damp=F DIIS: error= 5.91D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68225548682 IErMin= 8 ErrMin= 5.91D-06 ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-03-0.333D-02-0.176D-02 0.176D-02 0.283D-01 0.177D+00 Coeff-Com: 0.315D+00 0.483D+00 Coeff: 0.180D-03-0.333D-02-0.176D-02 0.176D-02 0.283D-01 0.177D+00 Coeff: 0.315D+00 0.483D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=2.73D-05 DE=-1.79D-07 OVMax= 3.38D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 9.98D-01 1.07D+00 4.18D-01 1.08D+00 7.49D-01 CP: 8.26D-01 6.66D-01 6.65D-01 E= -3298.68225550177 Delta-E= -0.000000014954 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68225550177 IErMin= 9 ErrMin= 1.81D-06 ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-04-0.278D-03 0.491D-04-0.237D-02-0.211D-02 0.577D-02 Coeff-Com: 0.395D-01 0.264D+00 0.695D+00 Coeff: 0.270D-04-0.278D-03 0.491D-04-0.237D-02-0.211D-02 0.577D-02 Coeff: 0.395D-01 0.264D+00 0.695D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.17D-08 MaxDP=8.15D-06 DE=-1.50D-08 OVMax= 1.16D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.89D-08 CP: 9.98D-01 1.07D+00 4.18D-01 1.08D+00 7.49D-01 CP: 8.33D-01 6.80D-01 7.84D-01 7.89D-01 E= -3298.68225550405 Delta-E= -0.000000002285 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68225550405 IErMin=10 ErrMin= 3.59D-07 ErrMax= 3.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-05 0.742D-04 0.139D-03-0.135D-02-0.295D-02-0.860D-02 Coeff-Com: -0.807D-03 0.105D+00 0.359D+00 0.550D+00 Coeff: 0.257D-05 0.742D-04 0.139D-03-0.135D-02-0.295D-02-0.860D-02 Coeff: -0.807D-03 0.105D+00 0.359D+00 0.550D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=1.73D-06 DE=-2.28D-09 OVMax= 2.59D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 9.98D-01 1.07D+00 4.18D-01 1.08D+00 7.49D-01 CP: 8.32D-01 6.84D-01 7.89D-01 8.36D-01 7.46D-01 E= -3298.68225550425 Delta-E= -0.000000000200 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.68225550425 IErMin=11 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-05 0.822D-04 0.761D-04-0.487D-03-0.150D-02-0.598D-02 Coeff-Com: -0.591D-02 0.270D-01 0.119D+00 0.324D+00 0.544D+00 Coeff: -0.213D-05 0.822D-04 0.761D-04-0.487D-03-0.150D-02-0.598D-02 Coeff: -0.591D-02 0.270D-01 0.119D+00 0.324D+00 0.544D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.20D-09 MaxDP=6.28D-07 DE=-2.00D-10 OVMax= 1.03D-06 Error on total polarization charges = 0.01286 SCF Done: E(RB3LYP) = -3298.68225550 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0284 KE= 3.207724909170D+03 PE=-2.273891258244D+04 EE= 8.747769647725D+03 Leave Link 502 at Sun Jan 5 00:00:29 2025, MaxMem= 4026531840 cpu: 1861.2 elap: 82.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:00:29 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= 42778 NPrTT= 267116 LenC2= 26478 LenP2D= 81001. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 314 Leave Link 701 at Sun Jan 5 00:00:32 2025, MaxMem= 4026531840 cpu: 71.6 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:00:33 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:00:45 2025, MaxMem= 4026531840 cpu: 289.6 elap: 12.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 1.89542734D+00-8.51010061D+00-1.94941555D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001794597 -0.001119387 0.000433436 2 6 0.001948395 0.001620109 -0.000911541 3 6 -0.006662476 0.002870683 0.012068235 4 8 0.001163466 -0.002120884 -0.003627743 5 6 -0.000824612 -0.000135209 -0.000771897 6 16 -0.001423912 -0.000614096 -0.000270287 7 1 -0.001580842 0.000130476 -0.000312712 8 1 -0.000043199 -0.000302060 0.000234647 9 1 0.000258268 -0.000085636 -0.000102862 10 1 -0.000104712 0.000820438 -0.000490877 11 7 0.001565818 -0.009948039 -0.001029124 12 6 0.001266154 -0.000221334 0.000665807 13 6 0.000445619 0.003289372 0.001957877 14 8 0.002345581 0.000098164 -0.002138349 15 6 -0.001637800 0.000934929 -0.000327495 16 16 -0.000694862 -0.001270450 -0.002260204 17 1 -0.002752885 0.001213508 0.002271653 18 1 0.001060225 0.000107427 -0.000410496 19 1 0.000184397 -0.000007437 -0.000256303 20 1 0.001719885 -0.000528353 0.000209827 21 7 0.000572736 0.001017792 0.000100698 22 6 0.001394437 0.000063004 -0.000214235 23 6 -0.003272491 -0.002494595 0.000842954 24 8 0.000535227 0.000890987 -0.002047768 25 6 0.000131242 -0.000343461 0.000375518 26 6 -0.000716606 0.000201634 -0.001080061 27 7 0.000357713 0.000186210 -0.000041281 28 6 0.000619460 0.000242098 0.000970049 29 6 0.000189177 0.000464696 0.000300054 30 7 -0.001176610 0.000025541 -0.001189552 31 1 -0.000384003 0.000388350 -0.000219495 32 1 0.000105502 -0.000374847 0.000043552 33 1 0.000248444 0.000153615 -0.000037887 34 1 -0.000198764 0.000027288 0.000211720 35 1 0.000125119 0.000033197 0.000067279 36 1 0.000164271 -0.000036964 0.000123646 37 1 0.000139498 0.000041702 0.000011199 38 7 0.003425018 -0.000664641 -0.001439363 39 6 0.001614489 -0.001339373 -0.001190560 40 6 -0.002326531 0.002369579 0.000826130 41 8 0.000312936 -0.001903922 0.000364554 42 6 -0.000462780 0.000638360 0.000953936 43 6 -0.000718631 -0.000079072 0.001531587 44 7 0.000356968 0.000061379 -0.001469350 45 6 0.000488796 0.000371009 -0.000591698 46 6 -0.000677660 0.000393070 0.000999971 47 7 0.001081469 -0.000976219 0.000094877 48 1 0.000413902 0.000169522 0.000405768 49 1 0.000010670 0.000228900 0.000330662 50 1 0.000231194 -0.000153385 0.000041999 51 1 -0.000570485 -0.000165786 0.000453142 52 1 0.000217105 -0.000146648 -0.000149932 53 1 0.000448343 -0.000197431 -0.000053591 54 1 0.000041463 0.000046266 -0.000126808 55 30 -0.000326980 0.000658313 0.001456356 56 6 -0.000804794 0.001345171 0.000937972 57 8 0.000187576 -0.000956145 -0.000703964 58 6 0.000844830 0.000126352 0.000156496 59 1 0.000103091 -0.000133117 0.000073863 60 1 0.000151828 -0.000159511 0.000007384 61 1 0.000322295 0.000028837 0.000269529 62 7 0.001100817 0.001033095 -0.004709086 63 1 0.000073705 0.000536751 0.000479728 64 1 -0.000205256 0.000046724 0.000169933 65 6 -0.002188824 0.005359047 -0.000261474 66 8 0.002220817 -0.001534876 -0.001024568 67 6 0.000536184 0.000469784 -0.000068772 68 1 -0.000159110 -0.000078358 -0.000081920 69 1 -0.000372587 0.000544092 0.000033232 70 1 -0.000001231 -0.000085847 -0.000119106 71 7 -0.002320886 0.001654795 -0.002900177 72 1 0.001085803 -0.003661114 0.002492241 73 1 0.000760283 -0.000171080 -0.000604249 74 6 -0.000824356 -0.000214435 0.000866480 75 8 0.000487019 0.000099588 -0.000432045 76 6 0.000228864 -0.000752993 -0.000253427 77 1 -0.000053815 -0.000082177 0.000110060 78 1 -0.000216850 -0.000114287 0.000047265 79 1 -0.000005588 -0.000134336 0.000132852 80 7 0.000319250 0.001176208 -0.000338604 81 1 0.000088130 0.000285806 0.000039473 82 1 -0.000147781 0.000255571 -0.000233075 83 6 -0.004270795 -0.002678589 0.002061964 84 8 0.001153830 0.001724789 -0.000476174 85 6 0.001061743 0.000284474 0.000612866 86 1 -0.000268253 0.000479903 -0.000695200 87 1 -0.000092772 0.000930582 0.000363140 88 1 0.000289975 0.000016184 0.000564098 89 7 0.000305560 -0.000177153 -0.001148706 90 1 0.000306678 0.000155156 -0.000877658 91 1 -0.000116123 -0.000147280 -0.000076029 ------------------------------------------------------------------- Cartesian Forces: Max 0.012068235 RMS 0.001528343 Leave Link 716 at Sun Jan 5 00:00:45 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033584470 RMS 0.003217176 Search for a local minimum. Step number 32 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32172D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 32 31 DE= 4.79D-03 DEPred=-4.19D-03 R=-1.14D+00 Trust test=-1.14D+00 RLast= 5.01D-01 DXMaxT set to 5.65D-01 ITU= -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 ITU= 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00269 0.00313 0.00377 0.00387 Eigenvalues --- 0.00417 0.00432 0.00438 0.00464 0.00484 Eigenvalues --- 0.00500 0.00520 0.00640 0.00650 0.00660 Eigenvalues --- 0.00660 0.00668 0.00903 0.01028 0.01107 Eigenvalues --- 0.01236 0.01255 0.01297 0.01359 0.01369 Eigenvalues --- 0.01409 0.01422 0.01423 0.01435 0.01475 Eigenvalues --- 0.01489 0.01570 0.01715 0.01824 0.01959 Eigenvalues --- 0.02028 0.02090 0.02120 0.02139 0.02157 Eigenvalues --- 0.02185 0.02225 0.02239 0.02303 0.02351 Eigenvalues --- 0.02360 0.02401 0.02427 0.02456 0.02481 Eigenvalues --- 0.02486 0.02505 0.02543 0.02549 0.02557 Eigenvalues --- 0.02764 0.03064 0.03178 0.03527 0.03972 Eigenvalues --- 0.04026 0.04153 0.04334 0.04472 0.04742 Eigenvalues --- 0.04799 0.04990 0.05077 0.05210 0.05369 Eigenvalues --- 0.05379 0.05520 0.05732 0.05910 0.05945 Eigenvalues --- 0.06083 0.06373 0.06425 0.06550 0.06623 Eigenvalues --- 0.06755 0.06883 0.06963 0.06966 0.06973 Eigenvalues --- 0.07029 0.07568 0.07583 0.07590 0.07612 Eigenvalues --- 0.09542 0.09641 0.10433 0.10579 0.11012 Eigenvalues --- 0.11148 0.11240 0.11770 0.12148 0.12874 Eigenvalues --- 0.13056 0.13365 0.13564 0.13694 0.14588 Eigenvalues --- 0.14944 0.15494 0.15565 0.15742 0.15807 Eigenvalues --- 0.15894 0.15931 0.15970 0.15989 0.15990 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16003 0.16005 0.16009 0.16015 Eigenvalues --- 0.16018 0.16036 0.16079 0.16179 0.16552 Eigenvalues --- 0.17133 0.17396 0.17860 0.18094 0.18439 Eigenvalues --- 0.18997 0.19424 0.19971 0.20745 0.20878 Eigenvalues --- 0.21692 0.21861 0.22014 0.22051 0.22083 Eigenvalues --- 0.22710 0.22785 0.22852 0.23409 0.23438 Eigenvalues --- 0.23490 0.23802 0.23830 0.24461 0.24819 Eigenvalues --- 0.24892 0.24945 0.24975 0.24982 0.24998 Eigenvalues --- 0.25008 0.25022 0.25082 0.25131 0.25191 Eigenvalues --- 0.25328 0.25574 0.25616 0.26197 0.27521 Eigenvalues --- 0.28633 0.28953 0.29139 0.29238 0.29498 Eigenvalues --- 0.29541 0.30164 0.30600 0.31492 0.31551 Eigenvalues --- 0.31555 0.31594 0.31749 0.32006 0.32950 Eigenvalues --- 0.33311 0.33447 0.33464 0.34163 0.34730 Eigenvalues --- 0.34776 0.34791 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34818 0.34826 Eigenvalues --- 0.34841 0.35509 0.35831 0.35930 0.35966 Eigenvalues --- 0.35970 0.36004 0.36022 0.36030 0.36045 Eigenvalues --- 0.36056 0.36095 0.36105 0.36112 0.36139 Eigenvalues --- 0.36191 0.36447 0.36888 0.40895 0.41882 Eigenvalues --- 0.44331 0.44937 0.45681 0.45960 0.45966 Eigenvalues --- 0.45969 0.45972 0.45973 0.45978 0.45991 Eigenvalues --- 0.47434 0.47876 0.48246 0.50950 0.51239 Eigenvalues --- 0.51273 0.51369 0.51474 0.51627 0.53088 Eigenvalues --- 0.53430 0.54064 0.54345 0.54870 0.55347 Eigenvalues --- 0.55433 0.56073 0.56453 0.56763 0.58296 Eigenvalues --- 0.58398 0.60211 0.91496 0.91519 0.91573 Eigenvalues --- 0.92961 0.96833 0.97281 0.97472 0.97921 Eigenvalues --- 2.09950 2.71654 RFO step: Lambda=-5.23504493D-03 EMin= 1.30883547D-03 Quartic linear search produced a step of -0.81470. Iteration 1 RMS(Cart)= 0.29653466 RMS(Int)= 0.01041802 Iteration 2 RMS(Cart)= 0.04115434 RMS(Int)= 0.00039240 Iteration 3 RMS(Cart)= 0.00073358 RMS(Int)= 0.00018465 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00018465 ITry= 1 IFail=0 DXMaxC= 1.52D+00 DCOld= 1.00D+10 DXMaxT= 5.65D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75246 0.00116 0.00203 -0.00200 0.00003 2.75248 R2 1.91197 -0.00026 -0.00168 0.00039 -0.00128 1.91069 R3 2.57571 0.00034 -0.00078 -0.00043 -0.00122 2.57449 R4 2.89736 0.00293 -0.00054 -0.00229 -0.00283 2.89453 R5 2.91418 -0.00219 0.00494 0.00477 0.00971 2.92389 R6 2.06398 -0.00004 -0.00029 0.00041 0.00012 2.06410 R7 2.35311 -0.00418 -0.00279 0.00240 -0.00039 2.35272 R8 2.53116 0.00382 0.00083 -0.00270 -0.00187 2.52929 R9 3.49767 0.00058 0.00079 -0.00017 0.00062 3.49829 R10 2.06678 0.00017 0.00080 -0.00029 0.00051 2.06729 R11 2.06634 0.00007 0.00085 -0.00039 0.00046 2.06680 R12 4.40411 -0.00482 -0.00828 -0.00060 -0.00888 4.39523 R13 2.77104 -0.00334 -0.00619 -0.00059 -0.00678 2.76426 R14 1.92183 -0.00370 -0.00229 0.00160 -0.00069 1.92114 R15 2.56846 0.00409 0.00501 -0.00117 0.00384 2.57230 R16 2.91720 0.00044 -0.00014 -0.00030 -0.00044 2.91676 R17 2.91335 -0.00216 -0.00245 0.00686 0.00441 2.91776 R18 2.06247 -0.00103 -0.00235 0.00029 -0.00206 2.06041 R19 2.32918 -0.00265 -0.00131 0.00092 -0.00040 2.32878 R20 2.56474 0.00034 -0.00725 0.00428 -0.00297 2.56177 R21 3.50260 -0.00026 -0.00014 -0.00124 -0.00139 3.50121 R22 2.06868 -0.00000 0.00016 0.00024 0.00040 2.06908 R23 2.06422 0.00129 -0.00236 0.00235 -0.00001 2.06420 R24 4.41646 -0.00588 -0.00868 0.00735 -0.00133 4.41512 R25 2.74959 -0.00021 -0.00116 -0.00019 -0.00134 2.74825 R26 1.91278 -0.00051 -0.00107 0.00039 -0.00067 1.91211 R27 2.58474 0.00115 0.00235 -0.00068 0.00167 2.58641 R28 2.90941 0.00266 0.00317 0.00086 0.00403 2.91344 R29 2.93441 0.00116 0.00150 -0.00141 0.00009 2.93450 R30 2.06775 -0.00015 0.00010 -0.00052 -0.00042 2.06733 R31 2.33697 0.00050 0.00086 0.00062 0.00148 2.33845 R32 2.54246 -0.00059 -0.00265 0.00075 -0.00191 2.54055 R33 2.82162 0.00003 0.00172 0.00007 0.00180 2.82342 R34 2.07356 0.00003 -0.00027 0.00049 0.00023 2.07379 R35 2.07017 -0.00029 -0.00048 -0.00033 -0.00081 2.06935 R36 2.61644 0.00049 0.00007 0.00100 0.00110 2.61755 R37 2.59285 -0.00114 -0.00055 -0.00059 -0.00114 2.59170 R38 2.55226 0.00023 -0.00018 0.00054 0.00037 2.55263 R39 1.91294 -0.00000 -0.00022 0.00035 0.00013 1.91306 R40 2.61307 -0.00081 0.00024 0.00033 0.00054 2.61361 R41 2.04115 -0.00003 -0.00000 -0.00005 -0.00006 2.04109 R42 2.50562 -0.00030 -0.00096 0.00019 -0.00079 2.50483 R43 2.04034 -0.00001 -0.00002 0.00000 -0.00002 2.04032 R44 4.02232 -0.00181 -0.00053 -0.00412 -0.00465 4.01767 R45 2.74328 0.00159 0.00299 0.00209 0.00508 2.74836 R46 1.92676 0.00026 0.00136 0.00050 0.00186 1.92862 R47 2.58446 0.00304 0.00580 0.00089 0.00669 2.59115 R48 2.91559 0.00119 0.00001 0.00471 0.00472 2.92032 R49 2.93550 -0.00164 -0.00614 -0.00023 -0.00637 2.92914 R50 2.06847 0.00022 0.00184 -0.00034 0.00150 2.06997 R51 2.32854 -0.00069 -0.00011 0.00029 0.00018 2.32872 R52 2.55259 -0.00125 -0.00257 0.00119 -0.00138 2.55121 R53 2.82424 -0.00088 -0.00106 -0.00095 -0.00200 2.82224 R54 2.07050 0.00024 0.00052 0.00003 0.00054 2.07105 R55 2.06702 -0.00031 -0.00069 -0.00049 -0.00118 2.06584 R56 2.61775 0.00106 -0.00045 0.00003 -0.00060 2.61716 R57 2.59276 -0.00261 -0.00023 -0.00212 -0.00240 2.59037 R58 2.55371 0.00175 0.00060 0.00217 0.00272 2.55643 R59 1.91299 -0.00012 -0.00046 0.00035 -0.00011 1.91288 R60 2.61423 -0.00220 -0.00037 -0.00268 -0.00292 2.61132 R61 2.03946 0.00030 -0.00059 0.00050 -0.00008 2.03938 R62 2.50603 0.00049 0.00097 0.00057 0.00168 2.50772 R63 2.03996 0.00006 0.00014 -0.00002 0.00012 2.04008 R64 4.03636 -0.00240 0.00389 -0.00262 0.00127 4.03763 R65 2.32856 0.00118 0.00091 -0.00012 0.00080 2.32936 R66 2.86651 0.00140 0.00388 -0.00072 0.00316 2.86967 R67 2.07056 -0.00004 -0.00023 -0.00031 -0.00054 2.07003 R68 2.06639 -0.00012 -0.00029 -0.00019 -0.00048 2.06591 R69 2.06624 0.00021 0.00036 0.00053 0.00089 2.06713 R70 1.90972 -0.00071 -0.00123 0.00014 -0.00110 1.90863 R71 1.91315 0.00008 0.00083 -0.00001 0.00081 1.91396 R72 2.33268 -0.00264 -0.00102 0.00033 -0.00070 2.33198 R73 2.87130 0.00075 0.00150 -0.00016 0.00134 2.87264 R74 2.07074 -0.00017 -0.00043 -0.00031 -0.00075 2.07000 R75 2.06750 -0.00047 -0.00120 0.00013 -0.00107 2.06643 R76 2.06698 0.00002 0.00042 0.00060 0.00102 2.06800 R77 1.92494 -0.00225 -0.00371 0.00183 -0.00188 1.92306 R78 1.91056 0.00018 0.00073 -0.00084 -0.00011 1.91045 R79 2.32583 -0.00044 -0.00027 -0.00022 -0.00049 2.32535 R80 2.86274 0.00102 0.00236 -0.00059 0.00177 2.86451 R81 2.07062 -0.00003 -0.00015 -0.00030 -0.00045 2.07017 R82 2.06624 -0.00020 -0.00073 0.00005 -0.00068 2.06556 R83 2.06564 0.00016 0.00053 0.00040 0.00093 2.06657 R84 1.91007 -0.00020 -0.00023 0.00015 -0.00009 1.90998 R85 1.91084 0.00031 0.00067 0.00004 0.00071 1.91155 R86 2.32793 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0.00019 -0.00459 -0.01558 -0.02018 -1.31566 D75 2.82050 -0.00026 -0.00846 -0.01381 -0.02226 2.79824 D76 0.73217 0.00002 -0.00644 -0.01547 -0.02191 0.71026 D77 0.10416 0.00015 0.00232 -0.00499 -0.00269 0.10147 D78 -3.06207 -0.00002 -0.00050 -0.00396 -0.00447 -3.06653 D79 3.02449 0.00013 0.01339 0.01613 0.02954 3.05403 D80 -0.14174 -0.00005 0.01058 0.01717 0.02776 -0.11398 D81 2.63722 0.00051 0.01343 0.01814 0.03160 2.66882 D82 -0.52744 -0.00068 -0.02016 -0.00330 -0.02349 -0.55092 D83 -1.50311 0.00045 0.01824 0.01482 0.03308 -1.47003 D84 1.61541 -0.00074 -0.01535 -0.00662 -0.02200 1.59341 D85 0.56804 0.00069 0.01921 0.01802 0.03726 0.60530 D86 -2.59661 -0.00050 -0.01438 -0.00342 -0.01783 -2.61444 D87 -3.08427 0.00007 0.00767 0.02460 0.03226 -3.05201 D88 -0.94421 0.00022 0.00859 0.02751 0.03610 -0.90810 D89 1.07720 0.00034 0.00782 0.02758 0.03539 1.11259 D90 1.01501 -0.00009 0.00195 0.03044 0.03239 1.04739 D91 -3.12811 0.00006 0.00287 0.03335 0.03622 -3.09189 D92 -1.10671 0.00017 0.00210 0.03341 0.03551 -1.07119 D93 -1.00471 -0.00031 0.00125 0.02655 0.02779 -0.97692 D94 1.13535 -0.00016 0.00217 0.02946 0.03163 1.16699 D95 -3.12642 -0.00004 0.00140 0.02953 0.03092 -3.09550 D96 0.13799 0.00044 0.01224 0.01264 0.02484 0.16283 D97 3.10954 0.00066 0.01085 0.01135 0.02215 3.13169 D98 -3.02774 -0.00074 -0.02271 -0.00975 -0.03241 -3.06015 D99 -0.05619 -0.00052 -0.02410 -0.01104 -0.03510 -0.09129 D100 1.18618 0.00064 -0.01601 -0.00675 -0.02275 1.16343 D101 -1.92584 0.00087 -0.03251 -0.01964 -0.05215 -1.97799 D102 -0.92519 0.00005 -0.01834 -0.01144 -0.02977 -0.95497 D103 2.24597 0.00027 -0.03484 -0.02433 -0.05917 2.18680 D104 -2.96406 0.00006 -0.01591 -0.01181 -0.02772 -2.99178 D105 0.20711 0.00029 -0.03241 -0.02471 -0.05712 0.14999 D106 -3.11480 0.00113 -0.00346 -0.00740 -0.01087 -3.12568 D107 0.03495 0.00043 -0.00767 -0.00725 -0.01493 0.02002 D108 0.00378 0.00094 0.00939 0.00261 0.01199 0.01578 D109 -3.12965 0.00024 0.00518 0.00276 0.00794 -3.12171 D110 3.11546 -0.00169 0.00236 -0.00127 0.00108 3.11654 D111 -0.02550 0.00007 0.00625 0.01106 0.01729 -0.00821 D112 -0.00073 -0.00151 -0.01180 -0.01238 -0.02417 -0.02490 D113 3.14150 0.00025 -0.00791 -0.00005 -0.00797 3.13354 D114 -0.00567 -0.00003 -0.00363 0.00851 0.00489 -0.00078 D115 3.13925 -0.00089 -0.00544 -0.00633 -0.01177 3.12748 D116 3.12789 0.00066 0.00051 0.00837 0.00888 3.13677 D117 -0.01037 -0.00020 -0.00130 -0.00647 -0.00778 -0.01815 D118 -0.00261 0.00151 0.00987 0.01763 0.02752 0.02490 D119 -2.96026 0.00238 -0.00364 0.02099 0.01736 -2.94290 D120 3.13840 -0.00009 0.00632 0.00637 0.01267 -3.13211 D121 0.18075 0.00078 -0.00720 0.00973 0.00252 0.18327 D122 0.00506 -0.00090 -0.00373 -0.01587 -0.01960 -0.01454 D123 2.96224 -0.00216 0.00987 -0.01937 -0.00949 2.95275 D124 -3.13995 -0.00001 -0.00186 -0.00060 -0.00246 3.14077 D125 -0.18278 -0.00127 0.01174 -0.00410 0.00765 -0.17513 D126 -0.57186 -0.00668 -0.02391 -0.04965 -0.07350 -0.64535 D127 -2.98342 0.00559 -0.01098 -0.05931 -0.07039 -3.05380 D128 1.30710 -0.00201 -0.02816 -0.04822 -0.07636 1.23073 D129 2.78992 -0.00552 -0.03999 -0.04560 -0.08552 2.70440 D130 0.37836 0.00676 -0.02706 -0.05527 -0.08241 0.29595 D131 -1.61431 -0.00084 -0.04424 -0.04418 -0.08839 -1.70270 D132 1.50670 0.00028 -0.00431 -0.03516 -0.03951 1.46719 D133 -0.65888 -0.00001 -0.00781 -0.04370 -0.05155 -0.71043 D134 -2.74909 0.00039 -0.00796 -0.03126 -0.03933 -2.78842 D135 -1.92244 0.00013 -0.04902 -0.09796 -0.14690 -2.06934 D136 2.19517 -0.00016 -0.05253 -0.10651 -0.15894 2.03623 D137 0.10496 0.00024 -0.05268 -0.09407 -0.14672 -0.04177 D138 0.15548 -0.00084 -0.00572 0.01426 0.00839 0.16387 D139 -3.04498 0.00053 0.03084 0.03048 0.06118 -2.98380 D140 3.01025 -0.00088 -0.05231 -0.04723 -0.09941 2.91085 D141 -0.19021 0.00049 -0.01575 -0.03101 -0.04662 -0.23682 D142 -3.04182 0.00019 0.03597 0.07992 0.11589 -2.92593 D143 0.13455 -0.00072 0.01007 0.08100 0.09105 0.22560 D144 -0.84953 0.00061 0.03940 0.08414 0.12357 -0.72597 D145 2.32684 -0.00029 0.01350 0.08522 0.09873 2.42557 D146 1.20541 0.00051 0.04111 0.08698 0.12809 1.33350 D147 -1.90141 -0.00039 0.01521 0.08805 0.10325 -1.79815 D148 -1.05001 0.00164 -0.00550 0.01646 0.01095 -1.03906 D149 1.05981 0.00082 -0.00448 0.00396 -0.00053 1.05929 D150 3.07343 0.00085 -0.00319 0.00374 0.00056 3.07399 D151 3.01779 0.00036 -0.00562 0.00410 -0.00152 3.01627 D152 -1.15557 -0.00046 -0.00460 -0.00841 -0.01300 -1.16856 D153 0.85805 -0.00043 -0.00331 -0.00862 -0.01191 0.84614 D154 1.00752 0.00064 -0.00714 -0.00342 -0.01057 0.99695 D155 3.11735 -0.00018 -0.00613 -0.01592 -0.02205 3.09530 D156 -1.15222 -0.00015 -0.00483 -0.01614 -0.02097 -1.17318 D157 -0.00196 0.00025 -0.00933 -0.02389 -0.03323 -0.03519 D158 3.08564 0.00052 0.01720 0.00503 0.02222 3.10786 D159 -3.10723 -0.00077 -0.03639 -0.02289 -0.05927 3.11668 D160 -0.01963 -0.00049 -0.00987 0.00603 -0.00383 -0.02346 D161 -1.47019 -0.00045 -0.01103 -0.05919 -0.07018 -1.54037 D162 1.62866 -0.00041 0.00287 -0.05453 -0.05168 1.57697 D163 2.69960 0.00008 -0.01342 -0.04667 -0.06007 2.63953 D164 -0.48474 0.00013 0.00048 -0.04201 -0.04157 -0.52631 D165 0.66004 -0.00037 -0.01737 -0.04752 -0.06486 0.59519 D166 -2.52430 -0.00032 -0.00348 -0.04286 -0.04636 -2.57066 D167 3.12526 -0.00087 -0.00240 0.00025 -0.00200 3.12327 D168 -0.03362 -0.00035 0.00412 0.00086 0.00501 -0.02861 D169 0.01702 -0.00080 -0.01320 -0.00310 -0.01623 0.00079 D170 3.14133 -0.00027 -0.00668 -0.00250 -0.00922 3.13210 D171 -3.11836 0.00074 -0.00093 0.00064 -0.00017 -3.11852 D172 0.00154 -0.00002 -0.00222 0.00168 -0.00058 0.00096 D173 -0.01330 0.00087 0.01097 0.00490 0.01582 0.00252 D174 3.10659 0.00011 0.00968 0.00594 0.01541 3.12200 D175 -0.01505 0.00045 0.01099 0.00012 0.01108 -0.00397 D176 3.13112 0.00038 0.00166 -0.00353 -0.00208 3.12904 D177 -3.13959 -0.00007 0.00456 -0.00046 0.00418 -3.13541 D178 0.00658 -0.00013 -0.00477 -0.00411 -0.00897 -0.00240 D179 0.00466 -0.00063 -0.00468 -0.00493 -0.00957 -0.00491 D180 -3.08223 -0.00127 0.03266 0.04058 0.07261 -3.00962 D181 -3.11678 0.00007 -0.00343 -0.00590 -0.00914 -3.12592 D182 0.07952 -0.00057 0.03391 0.03961 0.07304 0.15256 D183 0.00642 0.00011 -0.00392 0.00291 -0.00103 0.00539 D184 3.09346 0.00019 -0.04263 -0.04298 -0.08622 3.00724 D185 -3.13988 0.00018 0.00570 0.00666 0.01252 -3.12736 D186 -0.05284 0.00026 -0.03301 -0.03922 -0.07267 -0.12551 D187 1.56689 0.00677 0.04170 0.12549 0.16716 1.73405 D188 -2.30542 -0.00596 0.02255 0.13370 0.15633 -2.14909 D189 -0.42597 0.00023 0.03493 0.12888 0.16385 -0.26212 D190 -1.50915 0.00631 0.08730 0.18034 0.26755 -1.24160 D191 0.90172 -0.00642 0.06815 0.18855 0.25672 1.15844 D192 2.78118 -0.00023 0.08053 0.18374 0.26424 3.04542 D193 -1.93089 -0.00012 -0.01436 -0.04007 -0.05443 -1.98533 D194 0.18268 -0.00006 -0.01327 -0.03878 -0.05205 0.13064 D195 2.31030 -0.00010 -0.01310 -0.03949 -0.05259 2.25771 D196 1.19458 -0.00001 -0.01224 -0.04460 -0.05685 1.13773 D197 -2.97502 0.00005 -0.01115 -0.04331 -0.05446 -3.02949 D198 -0.84740 0.00001 -0.01098 -0.04403 -0.05501 -0.90241 D199 -1.95604 -0.00008 -0.01387 -0.05486 -0.06873 -2.02477 D200 0.15660 0.00014 -0.01072 -0.05376 -0.06449 0.09212 D201 2.28526 0.00005 -0.01190 -0.05385 -0.06575 2.21951 D202 1.16912 -0.00021 -0.02328 -0.05128 -0.07456 1.09456 D203 -3.00142 0.00000 -0.02013 -0.05019 -0.07032 -3.07174 D204 -0.87277 -0.00008 -0.02131 -0.05027 -0.07158 -0.94434 D205 -1.87867 0.00001 -0.01446 -0.04362 -0.05807 -1.93674 D206 0.23283 0.00011 -0.01182 -0.04199 -0.05381 0.17901 D207 2.36106 0.00007 -0.01257 -0.04265 -0.05522 2.30584 D208 1.23793 -0.00018 -0.01734 -0.04257 -0.05992 1.17802 D209 -2.93376 -0.00008 -0.01471 -0.04095 -0.05566 -2.98942 D210 -0.80553 -0.00012 -0.01545 -0.04160 -0.05706 -0.86259 D211 -1.92814 -0.00069 -0.03875 -0.05268 -0.09142 -2.01956 D212 0.19168 -0.00052 -0.03338 -0.04972 -0.08310 0.10858 D213 2.31818 -0.00044 -0.03670 -0.05128 -0.08797 2.23020 D214 1.15491 0.00065 -0.00234 -0.03656 -0.03890 1.11601 D215 -3.00846 0.00082 0.00303 -0.03360 -0.03058 -3.03904 D216 -0.88196 0.00089 -0.00029 -0.03516 -0.03545 -0.91741 Item Value Threshold Converged? Maximum Force 0.033584 0.000450 NO RMS Force 0.003217 0.000300 NO Maximum Displacement 1.515836 0.001800 NO RMS Displacement 0.316744 0.001200 NO Predicted change in Energy=-2.987506D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:00:45 2025, MaxMem= 4026531840 cpu: 2.8 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.360283 5.403010 -0.706588 2 6 0 2.104165 5.127134 -1.390404 3 6 0 1.436570 6.476749 -1.671498 4 8 0 1.370573 7.335356 -0.772342 5 6 0 1.190425 4.219741 -0.532659 6 16 0 -0.300959 3.628421 -1.456302 7 1 0 3.360894 6.143886 -0.018541 8 1 0 2.359351 4.607171 -2.316463 9 1 0 1.791076 3.358900 -0.224553 10 1 0 0.897294 4.760206 0.371859 11 7 0 -0.859308 8.993530 0.615087 12 6 0 -1.442058 7.996912 1.513356 13 6 0 -0.473125 7.609440 2.650623 14 8 0 -0.848965 7.572673 3.823675 15 6 0 -1.909750 6.786247 0.676978 16 16 0 -2.398255 5.303060 1.674096 17 1 0 -0.214000 8.654819 -0.093701 18 1 0 -2.290112 8.483117 1.996276 19 1 0 -2.760409 7.113721 0.070376 20 1 0 -1.109060 6.506814 -0.011495 21 7 0 -3.235944 -4.038861 1.793689 22 6 0 -3.441774 -2.602646 1.693993 23 6 0 -4.281060 -2.201772 0.464435 24 8 0 -4.952294 -1.162465 0.488439 25 6 0 -2.058899 -1.896200 1.692354 26 6 0 -2.121733 -0.403611 1.715379 27 7 0 -2.600030 0.332627 2.786740 28 6 0 -1.760744 0.532658 0.780490 29 6 0 -2.535862 1.644580 2.471612 30 7 0 -2.040334 1.802311 1.252380 31 1 0 -2.297278 -4.407407 1.710575 32 1 0 -4.027047 -2.271893 2.557043 33 1 0 -1.499369 -2.264840 2.561444 34 1 0 -1.502556 -2.199763 0.799338 35 1 0 -2.940002 -0.037364 3.665592 36 1 0 -1.334306 0.377212 -0.199614 37 1 0 -2.860977 2.435063 3.131284 38 7 0 -7.330354 0.492735 -0.212393 39 6 0 -7.586966 0.706290 -1.627925 40 6 0 -8.536779 -0.329940 -2.269982 41 8 0 -8.652715 -0.395073 -3.495094 42 6 0 -6.271326 0.767994 -2.445164 43 6 0 -5.345664 1.858394 -2.015496 44 7 0 -5.368009 3.155333 -2.500787 45 6 0 -4.338939 1.851948 -1.085199 46 6 0 -4.406171 3.868373 -1.871081 47 7 0 -3.762099 3.104587 -0.997696 48 1 0 -6.596856 -0.171026 0.038576 49 1 0 -8.104533 1.669599 -1.691355 50 1 0 -5.745807 -0.186894 -2.330602 51 1 0 -6.536092 0.859446 -3.501864 52 1 0 -5.989524 3.515899 -3.213788 53 1 0 -4.014090 1.028897 -0.467370 54 1 0 -4.204800 4.909281 -2.074604 55 30 0 -2.010587 3.601735 0.120428 56 6 0 4.479406 4.648551 -0.892022 57 8 0 4.515005 3.696900 -1.674648 58 6 0 5.694370 5.073749 -0.086354 59 1 0 6.466680 5.433438 -0.774894 60 1 0 5.481611 5.859253 0.643627 61 1 0 6.098233 4.200058 0.433383 62 7 0 0.984423 6.696671 -2.911911 63 1 0 1.026584 5.987667 -3.629992 64 1 0 0.510378 7.566090 -3.124526 65 6 0 -1.320103 10.271507 0.529583 66 8 0 -2.192424 10.729849 1.272425 67 6 0 -0.657570 11.124445 -0.540167 68 1 0 -0.122556 11.948134 -0.055208 69 1 0 0.045475 10.569594 -1.167565 70 1 0 -1.433133 11.566118 -1.173418 71 7 0 0.786469 7.287591 2.266485 72 1 0 1.097890 7.319438 1.298189 73 1 0 1.445934 7.002480 2.977735 74 6 0 -4.246904 -4.861117 2.212157 75 8 0 -5.380780 -4.427130 2.412550 76 6 0 -3.890311 -6.325420 2.374683 77 1 0 -4.403446 -6.903436 1.598353 78 1 0 -2.817358 -6.522850 2.307278 79 1 0 -4.260761 -6.672837 3.343181 80 7 0 -4.156710 -2.982749 -0.622775 81 1 0 -3.656247 -3.859921 -0.582094 82 1 0 -4.691416 -2.770164 -1.454719 83 6 0 -7.678563 1.432363 0.723547 84 8 0 -8.368065 2.417062 0.454411 85 6 0 -7.161158 1.173138 2.126711 86 1 0 -8.013602 1.006756 2.794699 87 1 0 -6.483489 0.318716 2.181862 88 1 0 -6.642942 2.070827 2.478502 89 7 0 -9.216240 -1.123376 -1.414760 90 1 0 -9.076974 -1.052938 -0.417385 91 1 0 -9.873813 -1.799461 -1.778505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0694969 0.0265695 0.0230644 Leave Link 202 at Sun Jan 5 00:00:45 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7550.4291879530 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6800 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.12D-09 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 473 GePol: Fraction of low-weight points (<1% of avg) = 6.96% GePol: Cavity surface area = 860.013 Ang**2 GePol: Cavity volume = 973.068 Ang**3 Leave Link 301 at Sun Jan 5 00:00:45 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26743 LenP2D= 82168. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 785 785 785 785 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:00:46 2025, MaxMem= 4026531840 cpu: 21.7 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:00:46 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.018392 -0.013971 -0.016694 Rot= 0.999999 0.000043 0.001249 -0.000923 Ang= 0.18 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.018275 0.012151 -0.005212 Rot= 0.999998 -0.000734 -0.000226 -0.001570 Ang= -0.20 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.85D-01 Max alpha theta= 5.326 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 00:00:47 2025, MaxMem= 4026531840 cpu: 26.2 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138720000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 6798. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 4814 1364. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 6798. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-14 for 6456 6430. E= -3298.52975968371 DIIS: error= 5.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.52975968371 IErMin= 1 ErrMin= 5.96D-03 ErrMax= 5.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-02 BMatP= 8.68D-02 IDIUse=3 WtCom= 9.40D-01 WtEn= 5.96D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 86.332 Goal= None Shift= 0.000 GapD= 86.332 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.87D-04 MaxDP=4.59D-02 OVMax= 6.42D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.87D-04 CP: 9.98D-01 E= -3298.68384635033 Delta-E= -0.154086666622 Rises=F Damp=F DIIS: error= 9.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68384635033 IErMin= 2 ErrMin= 9.35D-04 ErrMax= 9.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 8.68D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.35D-03 Coeff-Com: -0.586D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.580D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=9.86D-05 MaxDP=9.37D-03 DE=-1.54D-01 OVMax= 1.06D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.74D-05 CP: 9.98D-01 1.08D+00 E= -3298.68451592309 Delta-E= -0.000669572761 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68451592309 IErMin= 2 ErrMin= 9.35D-04 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-03 BMatP= 1.52D-03 IDIUse=3 WtCom= 2.09D-01 WtEn= 7.91D-01 Coeff-Com: -0.454D-01 0.616D+00 0.429D+00 Coeff-En: 0.000D+00 0.354D+00 0.646D+00 Coeff: -0.950D-02 0.409D+00 0.601D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.89D-05 MaxDP=9.91D-03 DE=-6.70D-04 OVMax= 1.36D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.86D-05 CP: 9.98D-01 1.09D+00 2.98D-01 E= -3298.68524920775 Delta-E= -0.000733284660 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68524920775 IErMin= 2 ErrMin= 9.35D-04 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 1.52D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: -0.144D-01 0.166D+00 0.417D+00 0.432D+00 Coeff-En: 0.000D+00 0.000D+00 0.388D+00 0.612D+00 Coeff: -0.142D-01 0.164D+00 0.416D+00 0.434D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.79D-05 MaxDP=5.11D-03 DE=-7.33D-04 OVMax= 7.33D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 9.98D-01 1.09D+00 6.12D-01 5.15D-01 E= -3298.68618276782 Delta-E= -0.000933560075 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68618276782 IErMin= 5 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-05 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: -0.366D-02 0.324D-01 0.202D+00 0.259D+00 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.366D-02 0.323D-01 0.202D+00 0.259D+00 0.510D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.95D-06 MaxDP=6.35D-04 DE=-9.34D-04 OVMax= 1.11D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.33D-06 CP: 9.98D-01 1.09D+00 6.09D-01 5.73D-01 6.43D-01 E= -3298.68620316485 Delta-E= -0.000020397030 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68620316485 IErMin= 6 ErrMin= 2.19D-05 ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 2.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-03-0.112D-01 0.237D-01 0.452D-01 0.213D+00 0.729D+00 Coeff: 0.426D-03-0.112D-01 0.237D-01 0.452D-01 0.213D+00 0.729D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=2.16D-04 DE=-2.04D-05 OVMax= 2.47D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 9.98D-01 1.09D+00 6.15D-01 5.81D-01 6.96D-01 CP: 7.74D-01 E= -3298.68620406836 Delta-E= -0.000000903510 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68620406836 IErMin= 7 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-03-0.821D-02 0.380D-03 0.884D-02 0.876D-01 0.408D+00 Coeff-Com: 0.503D+00 Coeff: 0.452D-03-0.821D-02 0.380D-03 0.884D-02 0.876D-01 0.408D+00 Coeff: 0.503D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.38D-07 MaxDP=6.13D-05 DE=-9.04D-07 OVMax= 9.02D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.70D-07 CP: 9.98D-01 1.09D+00 6.15D-01 5.82D-01 7.01D-01 CP: 8.19D-01 6.67D-01 E= -3298.68620422781 Delta-E= -0.000000159444 Rises=F Damp=F DIIS: error= 5.89D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68620422781 IErMin= 8 ErrMin= 5.89D-06 ErrMax= 5.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-03-0.307D-02-0.199D-02 0.313D-03 0.247D-01 0.138D+00 Coeff-Com: 0.251D+00 0.591D+00 Coeff: 0.189D-03-0.307D-02-0.199D-02 0.313D-03 0.247D-01 0.138D+00 Coeff: 0.251D+00 0.591D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=2.59D-05 DE=-1.59D-07 OVMax= 3.35D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 9.98D-01 1.09D+00 6.15D-01 5.82D-01 7.05D-01 CP: 8.23D-01 7.15D-01 8.53D-01 E= -3298.68620423513 Delta-E= -0.000000007318 Rises=F Damp=F DIIS: error= 3.33D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68620423513 IErMin= 9 ErrMin= 3.33D-06 ErrMax= 3.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-04-0.391D-04-0.137D-02-0.186D-02-0.438D-02-0.671D-02 Coeff-Com: 0.443D-01 0.385D+00 0.585D+00 Coeff: 0.163D-04-0.391D-04-0.137D-02-0.186D-02-0.438D-02-0.671D-02 Coeff: 0.443D-01 0.385D+00 0.585D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.91D-08 MaxDP=1.17D-05 DE=-7.32D-09 OVMax= 1.44D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.21D-08 CP: 9.98D-01 1.09D+00 6.15D-01 5.83D-01 7.05D-01 CP: 8.28D-01 7.34D-01 9.51D-01 6.94D-01 E= -3298.68620423855 Delta-E= -0.000000003420 Rises=F Damp=F DIIS: error= 4.93D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68620423855 IErMin=10 ErrMin= 4.93D-07 ErrMax= 4.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 3.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-05 0.195D-03-0.527D-03-0.926D-03-0.380D-02-0.127D-01 Coeff-Com: 0.384D-02 0.142D+00 0.276D+00 0.596D+00 Coeff: -0.510D-05 0.195D-03-0.527D-03-0.926D-03-0.380D-02-0.127D-01 Coeff: 0.384D-02 0.142D+00 0.276D+00 0.596D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=2.16D-06 DE=-3.42D-09 OVMax= 3.42D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 9.98D-01 1.09D+00 6.15D-01 5.83D-01 7.05D-01 CP: 8.28D-01 7.39D-01 9.64D-01 7.24D-01 7.26D-01 E= -3298.68620423841 Delta-E= 0.000000000140 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3298.68620423855 IErMin=11 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-05 0.114D-03-0.134D-03-0.300D-03-0.163D-02-0.634D-02 Coeff-Com: -0.303D-02 0.327D-01 0.848D-01 0.342D+00 0.552D+00 Coeff: -0.476D-05 0.114D-03-0.134D-03-0.300D-03-0.163D-02-0.634D-02 Coeff: -0.303D-02 0.327D-01 0.848D-01 0.342D+00 0.552D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.03D-09 MaxDP=5.25D-07 DE= 1.40D-10 OVMax= 1.09D-06 Error on total polarization charges = 0.01285 SCF Done: E(RB3LYP) = -3298.68620424 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0283 KE= 3.207758879275D+03 PE=-2.286991576536D+04 EE= 8.813041493892D+03 Leave Link 502 at Sun Jan 5 00:02:07 2025, MaxMem= 4026531840 cpu: 1809.9 elap: 80.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:02:07 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= 42778 NPrTT= 267116 LenC2= 26743 LenP2D= 82168. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 312 Leave Link 701 at Sun Jan 5 00:02:10 2025, MaxMem= 4026531840 cpu: 70.5 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:02:10 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:02:23 2025, MaxMem= 4026531840 cpu: 300.1 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 1.52419066D+00-9.16421929D+00-2.30781435D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000839408 -0.000909090 0.000712200 2 6 -0.000665273 -0.000532014 0.000258077 3 6 0.003866849 0.003046787 0.001837874 4 8 -0.003736553 -0.000421927 0.001752810 5 6 0.000704074 -0.000912017 0.000594840 6 16 0.000199580 0.000836716 -0.000128508 7 1 -0.000749984 0.000721738 -0.000407599 8 1 -0.000898409 0.000237773 -0.000340013 9 1 0.000042396 -0.000019786 -0.000398456 10 1 -0.000496605 0.000267641 -0.000205628 11 7 -0.002383413 -0.002963524 -0.002050495 12 6 0.002096771 0.002557415 0.001011840 13 6 -0.001399702 -0.002742441 -0.000037219 14 8 0.001531614 0.001918614 -0.001457706 15 6 -0.000659144 -0.000097332 -0.000045475 16 16 -0.000174715 -0.000480039 -0.001861163 17 1 0.001624248 0.000636877 0.000596701 18 1 -0.000293318 -0.001199358 0.000968215 19 1 0.000409433 0.000160496 -0.000116671 20 1 0.000560485 -0.001099982 0.000389406 21 7 0.000128182 -0.000027838 0.000244555 22 6 -0.000771718 -0.000870472 0.000213185 23 6 0.002674259 0.002813143 -0.000677010 24 8 -0.001290219 -0.000891430 0.001103469 25 6 -0.000087613 0.000311493 -0.000691131 26 6 0.001156237 0.000195925 0.000599516 27 7 -0.000200796 -0.000070461 0.000235118 28 6 -0.001277236 0.000018886 -0.000463863 29 6 -0.001465839 -0.000130034 -0.000493704 30 7 0.002869366 -0.000006612 0.000795649 31 1 -0.000085279 0.000105803 0.000314790 32 1 -0.000006202 -0.000258748 0.000042192 33 1 -0.000455540 -0.000029198 0.000153248 34 1 0.000404734 0.000096181 0.000044408 35 1 0.000146936 0.000036831 0.000004966 36 1 -0.000192822 0.000014906 -0.000035615 37 1 0.000170711 0.000004583 0.000056217 38 7 -0.000175012 -0.000735319 0.000390217 39 6 -0.000784672 0.000362789 0.000473949 40 6 0.002102473 -0.001438255 -0.000230502 41 8 -0.000868306 0.000856853 0.000393746 42 6 -0.000156644 -0.000201273 -0.000421449 43 6 0.000538635 -0.000149075 -0.000397520 44 7 -0.000263585 0.000525396 0.000242979 45 6 -0.000037977 -0.000698369 0.001886603 46 6 -0.000309328 0.000203010 -0.000227134 47 7 0.001128955 -0.000101408 -0.002156026 48 1 -0.000760012 -0.000951914 -0.001367608 49 1 0.000064193 0.000259795 -0.000608345 50 1 -0.000353538 0.000199464 -0.000073117 51 1 0.000045117 0.000444623 0.000157016 52 1 -0.000072492 -0.000162483 0.000192620 53 1 -0.000115517 0.000133586 -0.000638401 54 1 0.000001960 0.000051004 -0.000004242 55 30 -0.002117992 0.000122868 0.001368754 56 6 -0.000460485 0.000528480 0.000198607 57 8 0.000028973 -0.000471117 -0.000532835 58 6 0.000186773 0.000032244 -0.000088458 59 1 0.000012212 -0.000049419 0.000057371 60 1 0.000002605 -0.000001339 -0.000019502 61 1 0.000014785 -0.000028508 0.000106152 62 7 -0.000298002 -0.000186628 -0.001357334 63 1 -0.000505600 -0.000370056 0.000162056 64 1 -0.000069365 -0.000121296 0.000090366 65 6 0.000533990 0.001777819 0.000357754 66 8 0.000389039 -0.000677980 -0.000247491 67 6 0.000010970 0.000282050 -0.000093857 68 1 -0.000044869 -0.000041003 -0.000075032 69 1 -0.000020855 0.000108828 0.000001605 70 1 -0.000017279 -0.000061485 -0.000087370 71 7 0.000331989 0.001087974 -0.001308999 72 1 -0.000404673 -0.000855826 0.001055309 73 1 0.000592127 0.000085701 -0.000127023 74 6 0.000000084 -0.000096129 -0.000606886 75 8 -0.000011568 0.000073363 0.000138107 76 6 -0.000062680 -0.000161122 0.000010517 77 1 0.000035223 -0.000002446 0.000056257 78 1 -0.000032098 -0.000036926 0.000024482 79 1 0.000053550 -0.000060541 0.000068878 80 7 -0.000873875 -0.000571314 0.000315974 81 1 -0.000312576 -0.000124701 0.000108808 82 1 0.000192473 -0.000173417 0.000018588 83 6 0.001871134 0.001285880 -0.001589310 84 8 -0.001289551 -0.000507435 0.000695063 85 6 -0.000988922 0.000125111 0.000068283 86 1 0.000408027 -0.000407382 0.000052203 87 1 0.000272391 -0.000385579 0.000091307 88 1 0.000114140 -0.000147695 -0.000007698 89 7 0.000333368 0.001082567 0.000525998 90 1 -0.000123176 0.000035715 0.000382622 91 1 0.000130559 -0.000007182 0.000054932 ------------------------------------------------------------------- Cartesian Forces: Max 0.003866849 RMS 0.000878518 Leave Link 716 at Sun Jan 5 00:02:23 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020326119 RMS 0.001992341 Search for a local minimum. Step number 33 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19923D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 32 33 31 DE= 8.38D-04 DEPred=-2.99D-03 R=-2.81D-01 Trust test=-2.81D-01 RLast= 6.79D-01 DXMaxT set to 2.83D-01 ITU= -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 ITU= -1 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64176. Iteration 1 RMS(Cart)= 0.11094830 RMS(Int)= 0.00236427 Iteration 2 RMS(Cart)= 0.00504433 RMS(Int)= 0.00001450 Iteration 3 RMS(Cart)= 0.00001136 RMS(Int)= 0.00001354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001354 ITry= 1 IFail=0 DXMaxC= 7.29D-01 DCOld= 1.00D+10 DXMaxT= 2.83D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75248 -0.00012 0.00158 0.00000 0.00158 2.75406 R2 1.91069 0.00025 -0.00050 0.00000 -0.00050 1.91019 R3 2.57449 -0.00014 0.00016 0.00000 0.00016 2.57466 R4 2.89453 0.00157 0.00139 0.00000 0.00139 2.89592 R5 2.92389 -0.00194 -0.00234 0.00000 -0.00234 2.92155 R6 2.06410 -0.00003 -0.00031 0.00000 -0.00031 2.06380 R7 2.35272 0.00117 -0.00195 0.00000 -0.00195 2.35077 R8 2.52929 0.00120 0.00185 0.00000 0.00185 2.53114 R9 3.49829 -0.00027 0.00022 0.00000 0.00022 3.49851 R10 2.06729 -0.00007 0.00030 0.00000 0.00030 2.06760 R11 2.06680 0.00010 0.00038 0.00000 0.00038 2.06717 R12 4.39523 -0.00300 -0.00082 0.00000 -0.00082 4.39441 R13 2.76426 0.00040 -0.00053 0.00000 -0.00053 2.76373 R14 1.92114 0.00041 -0.00136 0.00000 -0.00136 1.91978 R15 2.57230 0.00102 0.00148 0.00000 0.00148 2.57378 R16 2.91676 -0.00085 0.00017 0.00000 0.00017 2.91693 R17 2.91776 -0.00012 -0.00476 0.00000 -0.00476 2.91300 R18 2.06041 0.00012 -0.00053 0.00000 -0.00053 2.05988 R19 2.32878 -0.00191 -0.00078 0.00000 -0.00078 2.32800 R20 2.56177 0.00052 -0.00380 0.00000 -0.00380 2.55796 R21 3.50121 0.00056 0.00078 0.00000 0.00078 3.50199 R22 2.06908 -0.00021 -0.00013 0.00000 -0.00013 2.06895 R23 2.06420 0.00045 -0.00185 0.00000 -0.00185 2.06235 R24 4.41512 -0.00372 -0.00598 0.00000 -0.00598 4.40914 R25 2.74825 0.00021 -0.00005 0.00000 -0.00005 2.74820 R26 1.91211 -0.00015 -0.00041 0.00000 -0.00041 1.91170 R27 2.58641 0.00010 0.00078 0.00000 0.00078 2.58719 R28 2.91344 -0.00063 -0.00009 0.00000 -0.00009 2.91335 R29 2.93450 0.00048 0.00112 0.00000 0.00112 2.93563 R30 2.06733 -0.00004 0.00035 0.00000 0.00035 2.06768 R31 2.33845 -0.00003 -0.00027 0.00000 -0.00027 2.33818 R32 2.54055 0.00005 -0.00087 0.00000 -0.00087 2.53968 R33 2.82342 -0.00015 0.00020 0.00000 0.00020 2.82362 R34 2.07379 -0.00010 -0.00036 0.00000 -0.00036 2.07343 R35 2.06935 0.00014 0.00014 0.00000 0.00014 2.06950 R36 2.61755 -0.00065 -0.00065 0.00000 -0.00065 2.61690 R37 2.59170 0.00130 0.00030 0.00000 0.00030 2.59200 R38 2.55263 -0.00088 -0.00038 0.00000 -0.00038 2.55225 R39 1.91306 -0.00006 -0.00025 0.00000 -0.00025 1.91281 R40 2.61361 0.00013 -0.00016 0.00000 -0.00016 2.61346 R41 2.04109 -0.00005 0.00003 0.00000 0.00003 2.04113 R42 2.50483 0.00035 -0.00025 0.00000 -0.00025 2.50458 R43 2.04032 -0.00001 -0.00000 0.00000 -0.00000 2.04031 R44 4.01767 0.00071 0.00257 0.00000 0.00257 4.02024 R45 2.74836 -0.00149 -0.00091 0.00000 -0.00091 2.74745 R46 1.92862 -0.00026 -0.00012 0.00000 -0.00012 1.92849 R47 2.59115 -0.00059 0.00027 0.00000 0.00027 2.59143 R48 2.92032 -0.00179 -0.00302 0.00000 -0.00302 2.91729 R49 2.92914 -0.00061 -0.00075 0.00000 -0.00075 2.92839 R50 2.06997 0.00023 0.00048 0.00000 0.00048 2.07046 R51 2.32872 -0.00035 -0.00020 0.00000 -0.00020 2.32852 R52 2.55121 -0.00022 -0.00114 0.00000 -0.00114 2.55007 R53 2.82224 0.00048 0.00045 0.00000 0.00045 2.82269 R54 2.07105 -0.00035 0.00006 0.00000 0.00006 2.07111 R55 2.06584 -0.00012 0.00021 0.00000 0.00021 2.06606 R56 2.61716 -0.00025 0.00003 0.00000 0.00004 2.61720 R57 2.59037 0.00158 0.00136 0.00000 0.00136 2.59173 R58 2.55643 -0.00116 -0.00127 0.00000 -0.00127 2.55516 R59 1.91288 -0.00015 -0.00029 0.00000 -0.00029 1.91260 R60 2.61132 0.00144 0.00158 0.00000 0.00157 2.61289 R61 2.03938 -0.00050 -0.00041 0.00000 -0.00041 2.03897 R62 2.50772 0.00012 -0.00032 0.00000 -0.00033 2.50739 R63 2.04008 0.00005 0.00003 0.00000 0.00003 2.04012 R64 4.03763 0.00061 0.00225 0.00000 0.00225 4.03988 R65 2.32936 0.00070 0.00021 0.00000 0.00021 2.32957 R66 2.86967 0.00020 0.00103 0.00000 0.00103 2.87070 R67 2.07003 -0.00005 0.00017 0.00000 0.00017 2.07019 R68 2.06591 -0.00001 0.00008 0.00000 0.00008 2.06599 R69 2.06713 0.00008 -0.00029 0.00000 -0.00029 2.06684 R70 1.90863 0.00013 -0.00027 0.00000 -0.00027 1.90836 R71 1.91396 -0.00009 0.00013 0.00000 0.00013 1.91409 R72 2.33198 -0.00068 -0.00036 0.00000 -0.00036 2.33162 R73 2.87264 0.00032 0.00032 0.00000 0.00032 2.87297 R74 2.07000 -0.00009 0.00014 0.00000 0.00014 2.07013 R75 2.06643 -0.00007 -0.00026 0.00000 -0.00026 2.06617 R76 2.06800 0.00004 -0.00032 0.00000 -0.00032 2.06768 R77 1.92306 -0.00115 -0.00171 0.00000 -0.00171 1.92135 R78 1.91045 0.00027 0.00065 0.00000 0.00065 1.91110 R79 2.32535 0.00006 0.00010 0.00000 0.00010 2.32545 R80 2.86451 0.00026 0.00073 0.00000 0.00073 2.86524 R81 2.07017 -0.00006 0.00017 0.00000 0.00017 2.07034 R82 2.06556 -0.00003 -0.00014 0.00000 -0.00014 2.06542 R83 2.06657 0.00007 -0.00018 0.00000 -0.00018 2.06639 R84 1.90998 -0.00004 -0.00013 0.00000 -0.00013 1.90985 R85 1.91155 -0.00015 0.00007 0.00000 0.00007 1.91162 R86 2.32788 0.00017 0.00066 0.00000 0.00066 2.32853 R87 2.86826 0.00025 0.00084 0.00000 0.00084 2.86910 R88 2.07057 -0.00022 -0.00054 0.00000 -0.00054 2.07002 R89 2.06345 0.00047 0.00010 0.00000 0.00010 2.06355 R90 2.06850 -0.00007 0.00007 0.00000 0.00007 2.06857 R91 1.90770 0.00036 0.00024 0.00000 0.00024 1.90794 R92 1.91022 -0.00010 -0.00010 0.00000 -0.00010 1.91012 A1 2.04742 -0.00084 -0.00086 0.00000 -0.00077 2.04665 A2 2.14079 -0.00010 0.00376 0.00000 0.00385 2.14464 A3 2.09199 0.00094 -0.00128 0.00000 -0.00120 2.09079 A4 1.87040 0.00118 0.00472 0.00000 0.00472 1.87512 A5 1.93918 0.00034 -0.00005 0.00000 -0.00004 1.93913 A6 1.86159 -0.00038 -0.00256 0.00000 -0.00256 1.85904 A7 1.94021 -0.00341 -0.00032 0.00000 -0.00031 1.93990 A8 1.94516 0.00092 -0.00243 0.00000 -0.00243 1.94272 A9 1.90583 0.00148 0.00056 0.00000 0.00056 1.90639 A10 2.09234 0.00119 0.00377 0.00000 0.00378 2.09612 A11 2.05115 -0.00149 -0.00177 0.00000 -0.00177 2.04937 A12 2.13897 0.00036 -0.00178 0.00000 -0.00178 2.13719 A13 1.96763 0.00296 0.00061 0.00000 0.00061 1.96824 A14 1.86854 0.00292 0.00047 0.00000 0.00047 1.86901 A15 1.90387 -0.00442 -0.00048 0.00000 -0.00048 1.90339 A16 1.90869 -0.00119 0.00263 0.00000 0.00263 1.91132 A17 1.93324 -0.00077 -0.00453 0.00000 -0.00453 1.92871 A18 1.87873 0.00053 0.00153 0.00000 0.00153 1.88026 A19 1.83134 -0.01820 -0.01311 0.00000 -0.01311 1.81822 A20 2.04207 0.00042 -0.00551 0.00000 -0.00549 2.03658 A21 2.14525 0.00024 0.00382 0.00000 0.00384 2.14908 A22 2.07588 -0.00049 0.00430 0.00000 0.00431 2.08020 A23 1.95348 -0.00085 -0.00743 0.00000 -0.00745 1.94604 A24 1.89890 -0.00204 -0.00885 0.00000 -0.00887 1.89003 A25 1.85254 0.00116 0.00643 0.00000 0.00643 1.85897 A26 1.97408 0.00146 0.01354 0.00000 0.01355 1.98763 A27 1.84821 0.00005 -0.00408 0.00000 -0.00407 1.84414 A28 1.93262 0.00030 0.00031 0.00000 0.00031 1.93292 A29 2.11461 0.00116 0.00106 0.00000 0.00111 2.11572 A30 2.01983 -0.00124 0.00226 0.00000 0.00231 2.02215 A31 2.14841 0.00010 -0.00315 0.00000 -0.00310 2.14531 A32 1.99988 0.00883 0.00637 0.00000 0.00637 2.00625 A33 1.87646 -0.00002 -0.00183 0.00000 -0.00182 1.87464 A34 1.89649 -0.00414 -0.00433 0.00000 -0.00433 1.89216 A35 1.91001 -0.00303 0.00531 0.00000 0.00532 1.91533 A36 1.90465 -0.00291 -0.00477 0.00000 -0.00478 1.89987 A37 1.87215 0.00089 -0.00123 0.00000 -0.00122 1.87093 A38 1.75311 -0.02033 -0.03173 0.00000 -0.03173 1.72138 A39 2.07758 -0.00009 -0.00135 0.00000 -0.00134 2.07623 A40 2.10565 0.00014 -0.00022 0.00000 -0.00021 2.10544 A41 2.08463 -0.00005 -0.00046 0.00000 -0.00045 2.08418 A42 1.96980 0.00052 0.00383 0.00000 0.00383 1.97363 A43 1.90001 -0.00036 0.00065 0.00000 0.00065 1.90067 A44 1.89675 -0.00003 -0.00186 0.00000 -0.00186 1.89489 A45 1.94513 0.00038 -0.00114 0.00000 -0.00114 1.94399 A46 1.83311 -0.00059 -0.00113 0.00000 -0.00113 1.83198 A47 1.91741 0.00007 -0.00054 0.00000 -0.00054 1.91687 A48 2.09232 -0.00057 -0.00154 0.00000 -0.00154 2.09078 A49 2.03036 0.00000 0.00230 0.00000 0.00231 2.03266 A50 2.15766 0.00066 -0.00016 0.00000 -0.00016 2.15750 A51 2.00094 0.00001 0.00109 0.00000 0.00109 2.00203 A52 1.87590 -0.00115 -0.00229 0.00000 -0.00229 1.87361 A53 1.90412 0.00115 0.00219 0.00000 0.00219 1.90630 A54 1.92285 0.00053 -0.00059 0.00000 -0.00059 1.92226 A55 1.88690 -0.00057 -0.00039 0.00000 -0.00039 1.88651 A56 1.86887 0.00005 -0.00004 0.00000 -0.00004 1.86883 A57 2.16209 -0.00138 -0.00150 0.00000 -0.00150 2.16059 A58 2.29217 0.00097 0.00113 0.00000 0.00113 2.29330 A59 1.82893 0.00041 0.00035 0.00000 0.00036 1.82929 A60 1.89589 -0.00024 -0.00028 0.00000 -0.00028 1.89561 A61 2.20579 0.00013 -0.00004 0.00000 -0.00004 2.20575 A62 2.18150 0.00011 0.00032 0.00000 0.00032 2.18183 A63 1.91868 -0.00060 -0.00026 0.00000 -0.00026 1.91842 A64 2.24494 0.00032 0.00093 0.00000 0.00093 2.24588 A65 2.11944 0.00028 -0.00060 0.00000 -0.00060 2.11885 A66 1.92615 0.00078 0.00044 0.00000 0.00046 1.92661 A67 2.15825 -0.00037 -0.00017 0.00000 -0.00016 2.15809 A68 2.19870 -0.00040 -0.00022 0.00000 -0.00022 2.19848 A69 1.85477 -0.00033 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-3.12736 -0.00010 -0.00355 0.00000 -0.00355 -3.13091 D186 -0.12551 0.00012 0.02063 0.00000 0.02065 -0.10486 D187 1.73405 0.00392 -0.07443 0.00000 -0.07443 1.65962 D188 -2.14909 -0.00624 -0.08256 0.00000 -0.08255 -2.23164 D189 -0.26212 -0.00291 -0.07764 0.00000 -0.07766 -0.33978 D190 -1.24160 0.00393 -0.10293 0.00000 -0.10293 -1.34453 D191 1.15844 -0.00623 -0.11107 0.00000 -0.11105 1.04739 D192 3.04542 -0.00291 -0.10615 0.00000 -0.10616 2.93925 D193 -1.98533 -0.00004 0.02362 0.00000 0.02362 -1.96171 D194 0.13064 -0.00003 0.02295 0.00000 0.02295 0.15359 D195 2.25771 -0.00007 0.02343 0.00000 0.02343 2.28115 D196 1.13773 -0.00003 0.02684 0.00000 0.02684 1.16457 D197 -3.02949 -0.00002 0.02617 0.00000 0.02617 -3.00332 D198 -0.90241 -0.00006 0.02665 0.00000 0.02665 -0.87576 D199 -2.02477 -0.00011 0.03318 0.00000 0.03318 -1.99159 D200 0.09212 -0.00009 0.03294 0.00000 0.03294 0.12505 D201 2.21951 -0.00014 0.03282 0.00000 0.03282 2.25233 D202 1.09456 0.00003 0.02951 0.00000 0.02951 1.12407 D203 -3.07174 0.00005 0.02927 0.00000 0.02927 -3.04247 D204 -0.94434 0.00000 0.02915 0.00000 0.02915 -0.91519 D205 -1.93674 -0.00008 0.02588 0.00000 0.02588 -1.91086 D206 0.17901 -0.00007 0.02522 0.00000 0.02522 0.20424 D207 2.30584 -0.00010 0.02554 0.00000 0.02554 2.33137 D208 1.17802 0.00005 0.02479 0.00000 0.02479 1.20281 D209 -2.98942 0.00007 0.02413 0.00000 0.02413 -2.96528 D210 -0.86259 0.00003 0.02444 0.00000 0.02444 -0.83815 D211 -2.01956 0.00069 0.02815 0.00000 0.02815 -1.99141 D212 0.10858 0.00050 0.02704 0.00000 0.02704 0.13562 D213 2.23020 0.00034 0.02755 0.00000 0.02755 2.25775 D214 1.11601 -0.00019 0.02312 0.00000 0.02312 1.13913 D215 -3.03904 -0.00038 0.02201 0.00000 0.02201 -3.01703 D216 -0.91741 -0.00054 0.02252 0.00000 0.02252 -0.89489 Item Value Threshold Converged? Maximum Force 0.020326 0.000450 NO RMS Force 0.001992 0.000300 NO Maximum Displacement 0.728701 0.001800 NO RMS Displacement 0.112402 0.001200 NO Predicted change in Energy=-3.213964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:02:23 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.328910 5.408437 -0.671305 2 6 0 2.078428 5.118174 -1.361248 3 6 0 1.413436 6.459089 -1.690102 4 8 0 1.277734 7.321964 -0.804377 5 6 0 1.154237 4.235856 -0.490868 6 16 0 -0.331613 3.627416 -1.412543 7 1 0 3.317159 6.149041 0.016549 8 1 0 2.344304 4.573627 -2.269813 9 1 0 1.749532 3.382264 -0.153056 10 1 0 0.850671 4.801661 0.394757 11 7 0 -0.808832 8.949754 0.554431 12 6 0 -1.368912 7.986062 1.501282 13 6 0 -0.369262 7.655593 2.630048 14 8 0 -0.700699 7.717486 3.814938 15 6 0 -1.847110 6.752500 0.710171 16 16 0 -2.357959 5.306491 1.750528 17 1 0 -0.156847 8.586224 -0.134645 18 1 0 -2.208753 8.482119 1.987890 19 1 0 -2.685593 7.070887 0.082279 20 1 0 -1.043735 6.439348 0.041165 21 7 0 -3.205991 -4.047410 1.822763 22 6 0 -3.424824 -2.612090 1.739622 23 6 0 -4.266104 -2.198890 0.515579 24 8 0 -4.952041 -1.170079 0.560003 25 6 0 -2.048483 -1.891790 1.750175 26 6 0 -2.124584 -0.399677 1.770874 27 7 0 -2.617500 0.331655 2.838517 28 6 0 -1.770873 0.539608 0.835994 29 6 0 -2.568183 1.643622 2.521644 30 7 0 -2.061693 1.806686 1.307775 31 1 0 -2.261608 -4.403655 1.754783 32 1 0 -4.014384 -2.298719 2.606468 33 1 0 -1.496306 -2.254050 2.626384 34 1 0 -1.478169 -2.190927 0.864416 35 1 0 -2.957733 -0.041492 3.715776 36 1 0 -1.336746 0.388960 -0.141499 37 1 0 -2.903917 2.431047 3.179647 38 7 0 -7.352546 0.456694 -0.271694 39 6 0 -7.620889 0.781526 -1.663192 40 6 0 -8.572092 -0.208563 -2.368986 41 8 0 -8.739747 -0.152185 -3.588424 42 6 0 -6.315215 0.907540 -2.488241 43 6 0 -5.388884 1.970532 -1.995178 44 7 0 -5.455710 3.303871 -2.363768 45 6 0 -4.345477 1.905363 -1.107471 46 6 0 -4.484103 3.981345 -1.711635 47 7 0 -3.789614 3.159602 -0.935126 48 1 0 -6.601986 -0.207095 -0.078055 49 1 0 -8.145512 1.743355 -1.654150 50 1 0 -5.784588 -0.050867 -2.455578 51 1 0 -6.596933 1.079278 -3.530579 52 1 0 -6.112139 3.711102 -3.017691 53 1 0 -3.981670 1.039913 -0.575657 54 1 0 -4.313302 5.040806 -1.829402 55 30 0 -2.023969 3.611571 0.182219 56 6 0 4.469981 4.692658 -0.875971 57 8 0 4.530060 3.753449 -1.672187 58 6 0 5.676971 5.142018 -0.070406 59 1 0 6.423530 5.559392 -0.754927 60 1 0 5.441578 5.891676 0.689758 61 1 0 6.125175 4.269011 0.412513 62 7 0 1.032095 6.664053 -2.957628 63 1 0 1.124795 5.950466 -3.666160 64 1 0 0.564218 7.527439 -3.205841 65 6 0 -1.284263 10.218373 0.414516 66 8 0 -2.158634 10.697519 1.141332 67 6 0 -0.633825 11.034821 -0.690780 68 1 0 -0.080214 11.865520 -0.239667 69 1 0 0.051052 10.456711 -1.317033 70 1 0 -1.417436 11.467281 -1.320174 71 7 0 0.873465 7.296180 2.231642 72 1 0 1.143608 7.244710 1.252806 73 1 0 1.553973 7.050225 2.938157 74 6 0 -4.213550 -4.884814 2.220219 75 8 0 -5.354115 -4.463926 2.410673 76 6 0 -3.846157 -6.348055 2.371445 77 1 0 -4.323272 -6.918968 1.567263 78 1 0 -2.769436 -6.533204 2.340057 79 1 0 -4.247864 -6.715592 3.319740 80 7 0 -4.136913 -2.960076 -0.584461 81 1 0 -3.625678 -3.831531 -0.559605 82 1 0 -4.677384 -2.739640 -1.410662 83 6 0 -7.752962 1.285010 0.745208 84 8 0 -8.490006 2.255517 0.562955 85 6 0 -7.237151 0.917214 2.124988 86 1 0 -8.084245 0.621144 2.753235 87 1 0 -6.500145 0.111651 2.107000 88 1 0 -6.790264 1.807021 2.579705 89 7 0 -9.188908 -1.104917 -1.570818 90 1 0 -9.012248 -1.124544 -0.576949 91 1 0 -9.846406 -1.759251 -1.972364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0691428 0.0265154 0.0229683 Leave Link 202 at Sun Jan 5 00:02:23 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7543.8141977346 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6786 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.30D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 466 GePol: Fraction of low-weight points (<1% of avg) = 6.87% GePol: Cavity surface area = 861.132 Ang**2 GePol: Cavity volume = 971.225 Ang**3 Leave Link 301 at Sun Jan 5 00:02:24 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26696 LenP2D= 82067. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:02:25 2025, MaxMem= 4026531840 cpu: 21.6 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:02:25 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.006256 -0.004963 -0.007213 Rot= 1.000000 -0.000070 0.000419 -0.000315 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.012091 0.009035 0.009365 Rot= 0.999999 -0.000121 -0.000836 0.000608 Ang= -0.12 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.58D-01 Max alpha theta= 6.287 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 00:02:26 2025, MaxMem= 4026531840 cpu: 26.3 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138149388. Iteration 1 A*A^-1 deviation from unit magnitude is 1.49D-14 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 5.72D-15 for 4808 1393. Iteration 1 A^-1*A deviation from unit magnitude is 1.47D-14 for 834. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-14 for 6587 6423. E= -3298.68743733443 DIIS: error= 3.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68743733443 IErMin= 1 ErrMin= 3.52D-04 ErrMax= 3.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-05 BMatP= 6.61D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.888 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=1.54D-03 OVMax= 1.76D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.86D-05 CP: 1.00D+00 E= -3298.68745161574 Delta-E= -0.000014281308 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68745161574 IErMin= 2 ErrMin= 2.83D-04 ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 6.61D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: 0.490D+00 0.510D+00 Coeff-En: 0.407D+00 0.593D+00 Coeff: 0.489D+00 0.511D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=1.21D-03 DE=-1.43D-05 OVMax= 1.33D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.47D-06 CP: 1.00D+00 6.95D-01 E= -3298.68749194372 Delta-E= -0.000040327985 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68749194372 IErMin= 3 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 6.18D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.445D-01 0.300D+00 0.656D+00 Coeff-En: 0.000D+00 0.165D+00 0.835D+00 Coeff: 0.445D-01 0.299D+00 0.656D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=5.94D-04 DE=-4.03D-05 OVMax= 7.95D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.47D-06 CP: 1.00D+00 8.07D-01 6.43D-01 E= -3298.68749899590 Delta-E= -0.000007052184 Rises=F Damp=F DIIS: error= 4.69D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68749899590 IErMin= 4 ErrMin= 4.69D-05 ErrMax= 4.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.880D-02 0.155D+00 0.422D+00 0.432D+00 Coeff: -0.880D-02 0.155D+00 0.422D+00 0.432D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=1.67D-04 DE=-7.05D-06 OVMax= 3.70D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.32D-07 CP: 1.00D+00 8.02D-01 7.22D-01 4.43D-01 E= -3298.68750063235 Delta-E= -0.000001636447 Rises=F Damp=F DIIS: error= 6.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68750063235 IErMin= 5 ErrMin= 6.08D-06 ErrMax= 6.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-08 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-02 0.577D-01 0.162D+00 0.208D+00 0.578D+00 Coeff: -0.635D-02 0.577D-01 0.162D+00 0.208D+00 0.578D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=3.35D-05 DE=-1.64D-06 OVMax= 3.39D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 1.00D+00 8.05D-01 7.20D-01 4.65D-01 7.11D-01 E= -3298.68750066508 Delta-E= -0.000000032725 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68750066508 IErMin= 6 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-09 BMatP= 3.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-02 0.129D-01 0.371D-01 0.590D-01 0.264D+00 0.629D+00 Coeff: -0.199D-02 0.129D-01 0.371D-01 0.590D-01 0.264D+00 0.629D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.78D-08 MaxDP=8.05D-06 DE=-3.27D-08 OVMax= 1.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.62D-08 CP: 1.00D+00 8.05D-01 7.20D-01 4.70D-01 7.72D-01 CP: 7.84D-01 E= -3298.68750066666 Delta-E= -0.000000001579 Rises=F Damp=F DIIS: error= 9.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68750066666 IErMin= 7 ErrMin= 9.02D-07 ErrMax= 9.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-10 BMatP= 2.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-03 0.236D-02 0.718D-02 0.161D-01 0.104D+00 0.378D+00 Coeff-Com: 0.493D+00 Coeff: -0.611D-03 0.236D-02 0.718D-02 0.161D-01 0.104D+00 0.378D+00 Coeff: 0.493D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=3.81D-06 DE=-1.58D-09 OVMax= 5.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 8.05D-01 7.20D-01 4.73D-01 7.80D-01 CP: 8.37D-01 6.18D-01 E= -3298.68750066737 Delta-E= -0.000000000711 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68750066737 IErMin= 8 ErrMin= 2.96D-07 ErrMax= 2.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-11 BMatP= 6.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.653D-04-0.132D-02-0.362D-02-0.310D-02 0.497D-02 0.902D-01 Coeff-Com: 0.281D+00 0.632D+00 Coeff: 0.653D-04-0.132D-02-0.362D-02-0.310D-02 0.497D-02 0.902D-01 Coeff: 0.281D+00 0.632D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.34D-06 DE=-7.11D-10 OVMax= 1.81D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.02D-09 CP: 1.00D+00 8.05D-01 7.20D-01 4.73D-01 7.84D-01 CP: 8.53D-01 7.22D-01 7.25D-01 E= -3298.68750066726 Delta-E= 0.000000000107 Rises=F Damp=F DIIS: error= 6.89D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3298.68750066737 IErMin= 9 ErrMin= 6.89D-08 ErrMax= 6.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-12 BMatP= 7.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.728D-04-0.851D-03-0.240D-02-0.281D-02-0.538D-02 0.169D-01 Coeff-Com: 0.101D+00 0.317D+00 0.577D+00 Coeff: 0.728D-04-0.851D-03-0.240D-02-0.281D-02-0.538D-02 0.169D-01 Coeff: 0.101D+00 0.317D+00 0.577D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.37D-09 MaxDP=2.79D-07 DE= 1.07D-10 OVMax= 4.09D-07 Error on total polarization charges = 0.01295 SCF Done: E(RB3LYP) = -3298.68750067 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0283 KE= 3.207782493589D+03 PE=-2.285648410817D+04 EE= 8.806199916177D+03 Leave Link 502 at Sun Jan 5 00:03:34 2025, MaxMem= 4026531840 cpu: 1524.4 elap: 68.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:03:34 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= 42778 NPrTT= 267116 LenC2= 26696 LenP2D= 82067. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 301 Leave Link 701 at Sun Jan 5 00:03:37 2025, MaxMem= 4026531840 cpu: 70.2 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:03:37 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:03:50 2025, MaxMem= 4026531840 cpu: 301.4 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 1.69804106D+00-9.36689738D+00-2.44923231D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000273708 0.000268116 0.000334858 2 6 -0.000355205 -0.000791144 -0.000030679 3 6 0.002309193 0.001179575 -0.001310994 4 8 -0.001021471 -0.000537930 0.002757942 5 6 0.000705508 -0.000778256 0.000646619 6 16 0.000624969 0.001076508 0.000194895 7 1 0.000095011 0.000491163 -0.000193151 8 1 -0.000590051 0.000233293 -0.000357886 9 1 -0.000065976 0.000034910 -0.000270837 10 1 -0.000104820 -0.000251408 -0.000101916 11 7 -0.003155411 0.000059643 -0.001189901 12 6 0.001418938 0.003032333 0.000628536 13 6 -0.001791175 -0.001171282 0.000723884 14 8 0.000108332 0.000654593 -0.000524695 15 6 -0.000119312 -0.000191427 0.000620061 16 16 0.000001650 0.000503546 -0.001897798 17 1 0.001844583 0.000697243 -0.000653358 18 1 -0.000402176 -0.000652641 0.000669063 19 1 -0.000020394 -0.000047368 0.000171543 20 1 0.000327032 -0.001068022 -0.000135308 21 7 0.000003700 -0.000255947 -0.000162584 22 6 -0.000558173 -0.000218981 0.000294552 23 6 0.001545449 0.002123781 -0.000206641 24 8 -0.001401730 -0.000258140 0.000374455 25 6 -0.000028416 0.000100814 -0.000455144 26 6 0.000531338 -0.000142860 0.000412299 27 7 -0.000361487 0.000047814 -0.000045133 28 6 -0.000627566 -0.000029550 -0.000160704 29 6 -0.000486096 0.000271848 0.000083208 30 7 0.001580918 -0.000156969 -0.000333612 31 1 0.000047757 -0.000089819 0.000148402 32 1 0.000046456 0.000045569 -0.000101386 33 1 -0.000181984 -0.000049798 0.000159591 34 1 0.000147876 -0.000009332 0.000008821 35 1 -0.000010247 0.000015011 0.000051050 36 1 -0.000114607 -0.000054813 -0.000006892 37 1 0.000152500 0.000007920 0.000056441 38 7 0.000565431 0.000329564 -0.000263524 39 6 -0.001234255 -0.000161371 0.000449481 40 6 0.001773398 -0.001365423 -0.000706084 41 8 -0.000786210 0.000680559 0.000217003 42 6 -0.000194259 0.000342765 -0.000026253 43 6 0.000608065 -0.000246547 -0.000223894 44 7 -0.000216433 0.000219481 0.000351048 45 6 -0.000519743 0.000093624 0.000526136 46 6 0.000081302 0.000121737 -0.000045790 47 7 0.000763691 -0.000686710 -0.001021235 48 1 -0.000162829 -0.000447730 0.000397760 49 1 0.000445789 0.000113960 0.000016909 50 1 -0.000156880 0.000018769 -0.000155212 51 1 0.000072149 0.000022735 0.000024322 52 1 -0.000129249 -0.000009135 0.000043288 53 1 0.000177572 -0.000010437 -0.000057633 54 1 0.000105403 0.000010477 0.000016486 55 30 -0.002562943 -0.001006276 0.001424149 56 6 0.000225018 -0.000519741 0.000035004 57 8 -0.000154487 0.000151424 -0.000213932 58 6 -0.000024374 0.000104709 -0.000176752 59 1 -0.000016167 -0.000064207 0.000002786 60 1 -0.000095338 0.000006368 -0.000065958 61 1 -0.000040696 -0.000056572 0.000072424 62 7 0.000255203 -0.000171932 0.000052843 63 1 -0.000355085 -0.000315052 -0.000021488 64 1 -0.000064833 -0.000130351 0.000056843 65 6 0.001114064 -0.000275584 0.001255456 66 8 -0.000425627 0.000151703 0.000015423 67 6 -0.000067624 0.000064013 -0.000269186 68 1 -0.000082180 -0.000003523 0.000042641 69 1 0.000067832 -0.000199707 0.000113963 70 1 -0.000036865 0.000012358 -0.000091664 71 7 0.001308456 -0.000548997 -0.001693882 72 1 -0.000106993 0.000303939 0.000277984 73 1 0.000208136 0.000213417 -0.000269427 74 6 -0.000072417 0.000101703 -0.000483030 75 8 0.000026624 0.000048512 0.000078731 76 6 0.000015166 0.000001215 -0.000021234 77 1 -0.000003719 0.000054279 0.000025833 78 1 0.000071575 0.000067187 -0.000006649 79 1 0.000046850 -0.000014951 0.000051274 80 7 -0.000385514 -0.000841753 0.000017815 81 1 -0.000237901 -0.000217814 0.000031641 82 1 0.000218699 -0.000064051 0.000008739 83 6 0.001725905 0.001420212 -0.000384806 84 8 -0.000632671 -0.001047932 -0.000000160 85 6 -0.000396647 -0.000149516 0.000056665 86 1 0.000042945 -0.000249229 0.000153785 87 1 0.000060201 -0.000168409 -0.000184162 88 1 -0.000115358 0.000002158 -0.000125305 89 7 -0.000381295 0.000320339 0.000297751 90 1 -0.000202768 -0.000017834 0.000138773 91 1 0.000060682 -0.000074413 0.000056699 ------------------------------------------------------------------- Cartesian Forces: Max 0.003155411 RMS 0.000654697 Leave Link 716 at Sun Jan 5 00:03:50 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005860715 RMS 0.000866497 Search for a local minimum. Step number 34 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .86650D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 33 31 34 ITU= 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 ITU= 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00261 0.00314 0.00379 0.00387 Eigenvalues --- 0.00417 0.00436 0.00440 0.00466 0.00484 Eigenvalues --- 0.00501 0.00521 0.00637 0.00649 0.00660 Eigenvalues --- 0.00660 0.00667 0.00901 0.01029 0.01123 Eigenvalues --- 0.01242 0.01254 0.01331 0.01357 0.01398 Eigenvalues --- 0.01411 0.01422 0.01436 0.01454 0.01501 Eigenvalues --- 0.01502 0.01586 0.01708 0.01825 0.01990 Eigenvalues --- 0.02021 0.02084 0.02118 0.02137 0.02155 Eigenvalues --- 0.02181 0.02227 0.02238 0.02298 0.02353 Eigenvalues --- 0.02357 0.02405 0.02426 0.02471 0.02484 Eigenvalues --- 0.02487 0.02500 0.02545 0.02549 0.02556 Eigenvalues --- 0.02792 0.03080 0.03351 0.03516 0.03999 Eigenvalues --- 0.04024 0.04154 0.04341 0.04521 0.04734 Eigenvalues --- 0.04815 0.04979 0.05082 0.05185 0.05365 Eigenvalues --- 0.05391 0.05510 0.05769 0.05917 0.05982 Eigenvalues --- 0.06093 0.06341 0.06415 0.06547 0.06612 Eigenvalues --- 0.06737 0.06893 0.06940 0.06945 0.06955 Eigenvalues --- 0.06998 0.07573 0.07586 0.07591 0.07627 Eigenvalues --- 0.09520 0.09672 0.10415 0.10469 0.11138 Eigenvalues --- 0.11234 0.11457 0.11778 0.12159 0.12907 Eigenvalues --- 0.13071 0.13435 0.13717 0.13767 0.14719 Eigenvalues --- 0.14863 0.15485 0.15495 0.15700 0.15777 Eigenvalues --- 0.15866 0.15919 0.15970 0.15987 0.15989 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16010 0.16015 Eigenvalues --- 0.16016 0.16031 0.16072 0.16162 0.16519 Eigenvalues --- 0.17080 0.17419 0.17903 0.18138 0.18519 Eigenvalues --- 0.19024 0.19543 0.19839 0.20708 0.21236 Eigenvalues --- 0.21720 0.21839 0.22021 0.22046 0.22070 Eigenvalues --- 0.22709 0.22765 0.22826 0.23334 0.23461 Eigenvalues --- 0.23647 0.23837 0.24329 0.24506 0.24835 Eigenvalues --- 0.24920 0.24954 0.24983 0.24991 0.24999 Eigenvalues --- 0.25009 0.25045 0.25122 0.25149 0.25217 Eigenvalues --- 0.25334 0.25573 0.25858 0.26966 0.27569 Eigenvalues --- 0.28897 0.28968 0.29140 0.29231 0.29537 Eigenvalues --- 0.29945 0.30185 0.31227 0.31539 0.31551 Eigenvalues --- 0.31560 0.31748 0.31987 0.32113 0.33210 Eigenvalues --- 0.33336 0.33446 0.33877 0.34728 0.34757 Eigenvalues --- 0.34786 0.34812 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34816 0.34819 0.34839 Eigenvalues --- 0.35518 0.35830 0.35930 0.35956 0.35966 Eigenvalues --- 0.36003 0.36019 0.36030 0.36043 0.36052 Eigenvalues --- 0.36094 0.36105 0.36112 0.36134 0.36181 Eigenvalues --- 0.36444 0.36853 0.39132 0.40768 0.41822 Eigenvalues --- 0.44309 0.44907 0.45959 0.45962 0.45966 Eigenvalues --- 0.45971 0.45972 0.45973 0.45992 0.46466 Eigenvalues --- 0.47455 0.47890 0.48229 0.50903 0.51244 Eigenvalues --- 0.51297 0.51369 0.51477 0.51610 0.53400 Eigenvalues --- 0.54060 0.54252 0.54685 0.55194 0.55355 Eigenvalues --- 0.55989 0.56202 0.56534 0.57871 0.58335 Eigenvalues --- 0.58514 0.69492 0.91495 0.91519 0.91613 Eigenvalues --- 0.92990 0.96842 0.97329 0.97489 0.97929 Eigenvalues --- 2.45893 2.80358 RFO step: Lambda=-2.17149437D-03 EMin= 1.05160356D-03 Quartic linear search produced a step of 0.00960. Iteration 1 RMS(Cart)= 0.13601750 RMS(Int)= 0.00238040 Iteration 2 RMS(Cart)= 0.00618782 RMS(Int)= 0.00004721 Iteration 3 RMS(Cart)= 0.00001425 RMS(Int)= 0.00004707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004707 ITry= 1 IFail=0 DXMaxC= 6.79D-01 DCOld= 1.00D+10 DXMaxT= 2.83D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75406 -0.00027 -0.00001 0.00067 0.00066 2.75473 R2 1.91019 0.00023 0.00000 0.00100 0.00100 1.91119 R3 2.57466 0.00017 -0.00000 0.00129 0.00129 2.57595 R4 2.89592 -0.00080 -0.00001 -0.00005 -0.00005 2.89586 R5 2.92155 -0.00068 0.00001 -0.00122 -0.00121 2.92034 R6 2.06380 0.00004 0.00000 -0.00022 -0.00022 2.06358 R7 2.35077 0.00170 0.00001 0.00090 0.00091 2.35169 R8 2.53114 -0.00013 -0.00001 0.00011 0.00010 2.53124 R9 3.49851 0.00056 -0.00000 0.00126 0.00126 3.49977 R10 2.06760 -0.00015 -0.00000 -0.00068 -0.00068 2.06692 R11 2.06717 -0.00018 -0.00000 -0.00131 -0.00131 2.06586 R12 4.39441 -0.00018 0.00000 0.00843 0.00843 4.40284 R13 2.76373 0.00056 0.00000 0.00180 0.00180 2.76553 R14 1.91978 0.00138 0.00001 0.00222 0.00223 1.92202 R15 2.57378 -0.00055 -0.00001 -0.00132 -0.00133 2.57245 R16 2.91693 -0.00114 -0.00000 -0.00035 -0.00035 2.91658 R17 2.91300 0.00137 0.00003 0.00637 0.00640 2.91940 R18 2.05988 0.00031 0.00000 0.00118 0.00118 2.06106 R19 2.32800 -0.00050 0.00000 -0.00016 -0.00016 2.32784 R20 2.55796 0.00180 0.00002 0.00306 0.00308 2.56104 R21 3.50199 0.00104 -0.00000 -0.00036 -0.00037 3.50162 R22 2.06895 -0.00010 0.00000 -0.00018 -0.00018 2.06876 R23 2.06235 0.00063 0.00001 0.00183 0.00184 2.06419 R24 4.40914 -0.00042 0.00003 -0.00501 -0.00497 4.40416 R25 2.74820 0.00008 0.00000 0.00040 0.00040 2.74860 R26 1.91170 0.00006 0.00000 0.00021 0.00022 1.91192 R27 2.58719 -0.00031 -0.00000 -0.00064 -0.00065 2.58655 R28 2.91335 0.00016 0.00000 -0.00156 -0.00156 2.91179 R29 2.93563 0.00036 -0.00001 -0.00005 -0.00006 2.93557 R30 2.06768 -0.00009 -0.00000 -0.00051 -0.00051 2.06717 R31 2.33818 0.00058 0.00000 -0.00039 -0.00039 2.33779 R32 2.53968 0.00055 0.00000 0.00148 0.00149 2.54117 R33 2.82362 -0.00056 -0.00000 -0.00053 -0.00053 2.82309 R34 2.07343 0.00005 0.00000 0.00009 0.00009 2.07352 R35 2.06950 0.00007 -0.00000 0.00019 0.00019 2.06969 R36 2.61690 -0.00001 0.00000 0.00066 0.00066 2.61756 R37 2.59200 0.00017 -0.00000 -0.00008 -0.00009 2.59191 R38 2.55225 -0.00030 0.00000 0.00037 0.00037 2.55262 R39 1.91281 0.00004 0.00000 0.00023 0.00023 1.91304 R40 2.61346 -0.00033 0.00000 -0.00078 -0.00078 2.61267 R41 2.04113 -0.00003 -0.00000 -0.00010 -0.00010 2.04103 R42 2.50458 0.00020 0.00000 0.00073 0.00074 2.50532 R43 2.04031 -0.00001 0.00000 -0.00002 -0.00002 2.04029 R44 4.02024 -0.00050 -0.00001 -0.00180 -0.00181 4.01843 R45 2.74745 -0.00006 0.00000 -0.00326 -0.00326 2.74419 R46 1.92849 0.00025 0.00000 -0.00014 -0.00014 1.92835 R47 2.59143 -0.00067 -0.00000 -0.00213 -0.00213 2.58930 R48 2.91729 0.00000 0.00002 0.00004 0.00006 2.91735 R49 2.92839 -0.00050 0.00000 0.00168 0.00168 2.93007 R50 2.07046 -0.00011 -0.00000 -0.00076 -0.00077 2.06969 R51 2.32852 -0.00008 0.00000 -0.00022 -0.00022 2.32830 R52 2.55007 0.00038 0.00001 0.00096 0.00097 2.55104 R53 2.82269 0.00000 -0.00000 0.00110 0.00110 2.82379 R54 2.07111 -0.00010 -0.00000 -0.00087 -0.00087 2.07023 R55 2.06606 -0.00004 -0.00000 -0.00005 -0.00005 2.06600 R56 2.61720 0.00056 -0.00000 0.00067 0.00067 2.61787 R57 2.59173 -0.00100 -0.00001 0.00094 0.00093 2.59266 R58 2.55516 0.00057 0.00001 -0.00118 -0.00117 2.55399 R59 1.91260 0.00005 0.00000 0.00018 0.00018 1.91278 R60 2.61289 -0.00054 -0.00001 0.00093 0.00092 2.61381 R61 2.03897 0.00004 0.00000 0.00003 0.00003 2.03899 R62 2.50739 -0.00006 0.00000 -0.00030 -0.00029 2.50710 R63 2.04012 0.00003 -0.00000 0.00018 0.00018 2.04030 R64 4.03988 -0.00069 -0.00001 -0.00055 -0.00056 4.03932 R65 2.32957 0.00002 -0.00000 0.00017 0.00017 2.32974 R66 2.87070 -0.00023 -0.00001 -0.00128 -0.00129 2.86941 R67 2.07019 -0.00004 -0.00000 -0.00007 -0.00007 2.07012 R68 2.06599 -0.00002 -0.00000 -0.00011 -0.00011 2.06588 R69 2.06684 0.00006 0.00000 0.00016 0.00016 2.06701 R70 1.90836 0.00021 0.00000 0.00068 0.00068 1.90904 R71 1.91409 -0.00010 -0.00000 -0.00027 -0.00027 1.91382 R72 2.33162 0.00037 0.00000 0.00035 0.00035 2.33197 R73 2.87297 0.00004 -0.00000 0.00028 0.00028 2.87325 R74 2.07013 -0.00003 -0.00000 -0.00005 -0.00005 2.07009 R75 2.06617 0.00009 0.00000 0.00031 0.00032 2.06649 R76 2.06768 0.00008 0.00000 0.00015 0.00015 2.06783 R77 1.92135 -0.00031 0.00001 0.00087 0.00087 1.92222 R78 1.91110 -0.00010 -0.00000 -0.00006 -0.00006 1.91104 R79 2.32545 0.00001 -0.00000 0.00008 0.00008 2.32552 R80 2.86524 -0.00007 -0.00000 -0.00023 -0.00023 2.86501 R81 2.07034 -0.00005 -0.00000 -0.00011 -0.00011 2.07023 R82 2.06542 0.00006 0.00000 0.00024 0.00024 2.06566 R83 2.06639 0.00003 0.00000 0.00004 0.00004 2.06643 R84 1.90985 0.00007 0.00000 0.00012 0.00012 1.90997 R85 1.91162 -0.00014 -0.00000 -0.00047 -0.00047 1.91115 R86 2.32853 -0.00045 -0.00000 -0.00016 -0.00017 2.32837 R87 2.86910 -0.00009 -0.00000 -0.00055 -0.00056 2.86855 R88 2.07002 0.00012 0.00000 0.00055 0.00055 2.07057 R89 2.06355 0.00017 -0.00000 -0.00011 -0.00011 2.06345 R90 2.06857 -0.00010 -0.00000 -0.00032 -0.00032 2.06825 R91 1.90794 0.00010 -0.00000 0.00025 0.00025 1.90819 R92 1.91012 -0.00001 0.00000 -0.00002 -0.00002 1.91010 A1 2.04665 0.00052 0.00001 0.00276 0.00274 2.04939 A2 2.14464 -0.00107 -0.00002 -0.00543 -0.00548 2.13916 A3 2.09079 0.00056 0.00001 0.00327 0.00325 2.09404 A4 1.87512 -0.00054 -0.00003 -0.00509 -0.00516 1.86997 A5 1.93913 0.00066 0.00000 0.00490 0.00491 1.94404 A6 1.85904 -0.00027 0.00001 -0.00059 -0.00059 1.85845 A7 1.93990 -0.00114 0.00000 0.00772 0.00773 1.94763 A8 1.94272 0.00094 0.00001 -0.00513 -0.00512 1.93760 A9 1.90639 0.00039 -0.00000 -0.00216 -0.00215 1.90424 A10 2.09612 -0.00226 -0.00002 0.00218 0.00216 2.09828 A11 2.04937 0.00049 0.00001 -0.00574 -0.00573 2.04365 A12 2.13719 0.00179 0.00001 0.00363 0.00363 2.14082 A13 1.96824 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-0.00440 -0.99818 D94 1.14840 -0.00017 0.00010 -0.00587 -0.00577 1.14263 D95 -3.11425 -0.00000 0.00010 -0.00615 -0.00605 -3.12029 D96 0.15653 -0.00022 0.00003 -0.01116 -0.01112 0.14541 D97 3.12602 -0.00036 0.00003 -0.01438 -0.01434 3.11168 D98 -3.05724 0.00072 -0.00002 0.03019 0.03017 -3.02707 D99 -0.08775 0.00058 -0.00002 0.02698 0.02695 -0.06080 D100 1.16542 -0.00054 -0.00001 0.01077 0.01076 1.17618 D101 -1.97013 -0.00000 -0.00004 0.01479 0.01475 -1.95538 D102 -0.95031 -0.00020 -0.00002 0.01233 0.01230 -0.93801 D103 2.19733 0.00034 -0.00006 0.01634 0.01629 2.21362 D104 -2.98652 -0.00046 -0.00003 0.01139 0.01136 -2.97516 D105 0.16112 0.00008 -0.00006 0.01540 0.01534 0.17647 D106 -3.12142 0.00081 -0.00002 -0.00717 -0.00719 -3.12861 D107 0.02357 0.00038 -0.00002 0.00172 0.00171 0.02527 D108 0.01548 0.00040 0.00000 -0.01030 -0.01030 0.00518 D109 -3.12272 -0.00004 0.00001 -0.00140 -0.00140 -3.12412 D110 3.11771 -0.00095 -0.00001 0.00858 0.00858 3.12628 D111 -0.01438 -0.00007 0.00003 0.00135 0.00139 -0.01299 D112 -0.01869 -0.00048 -0.00003 0.01202 0.01199 -0.00669 D113 3.13241 0.00039 0.00001 0.00480 0.00481 3.13722 D114 -0.00678 -0.00017 0.00003 0.00493 0.00497 -0.00181 D115 3.13074 -0.00036 -0.00002 0.00803 0.00802 3.13876 D116 3.13148 0.00026 0.00003 -0.00381 -0.00378 3.12770 D117 -0.01419 0.00007 -0.00002 -0.00071 -0.00072 -0.01491 D118 0.01502 0.00039 0.00005 -0.00933 -0.00928 0.00574 D119 -2.95691 0.00135 0.00008 -0.00361 -0.00352 -2.96043 D120 -3.13527 -0.00040 0.00002 -0.00272 -0.00271 -3.13797 D121 0.17599 0.00055 0.00004 0.00299 0.00305 0.17904 D122 -0.00490 -0.00014 -0.00005 0.00260 0.00255 -0.00235 D123 2.96661 -0.00080 -0.00007 -0.00181 -0.00187 2.96474 D124 3.14088 0.00006 -0.00000 -0.00059 -0.00060 3.14029 D125 -0.17079 -0.00061 -0.00002 -0.00500 -0.00501 -0.17580 D126 -0.61701 -0.00197 -0.00015 0.00143 0.00126 -0.61575 D127 -3.01728 -0.00042 -0.00020 0.01328 0.01310 -3.00419 D128 1.25755 -0.00126 -0.00014 0.01079 0.01065 1.26820 D129 2.72779 -0.00104 -0.00013 0.00737 0.00724 2.73503 D130 0.32752 0.00050 -0.00017 0.01923 0.01907 0.34659 D131 -1.68083 -0.00034 -0.00012 0.01674 0.01663 -1.66421 D132 1.48914 -0.00010 -0.00012 0.00240 0.00226 1.49140 D133 -0.68351 -0.00013 -0.00014 0.00557 0.00541 -0.67810 D134 -2.76945 0.00018 -0.00010 0.00524 0.00512 -2.76433 D135 -2.01368 0.00012 -0.00030 0.03248 0.03220 -1.98147 D136 2.09686 0.00009 -0.00032 0.03566 0.03535 2.13221 D137 0.01092 0.00040 -0.00028 0.03533 0.03506 0.04598 D138 0.15400 0.00050 0.00005 0.01231 0.01236 0.16636 D139 -2.99875 -0.00023 0.00008 -0.02182 -0.02172 -3.02047 D140 2.93341 0.00080 -0.00012 0.04320 0.04306 2.97647 D141 -0.21933 0.00007 -0.00009 0.00907 0.00898 -0.21036 D142 -2.97197 0.00028 0.00025 -0.02924 -0.02899 -3.00096 D143 0.17510 0.00094 0.00027 -0.00040 -0.00013 0.17497 D144 -0.77424 -0.00106 0.00026 -0.03133 -0.03107 -0.80530 D145 2.37284 -0.00040 0.00028 -0.00249 -0.00221 2.37063 D146 1.28368 -0.00045 0.00027 -0.03270 -0.03243 1.25125 D147 -1.85243 0.00021 0.00029 -0.00385 -0.00357 -1.85600 D148 -1.05042 0.00012 0.00006 -0.01430 -0.01424 -1.06465 D149 1.05609 -0.00030 0.00002 -0.00923 -0.00922 1.04688 D150 3.07113 -0.00028 0.00002 -0.01003 -0.01002 3.06111 D151 3.01282 0.00035 0.00002 -0.01087 -0.01085 3.00197 D152 -1.16385 -0.00006 -0.00003 -0.00581 -0.00584 -1.16969 D153 0.85118 -0.00005 -0.00003 -0.00661 -0.00664 0.84454 D154 0.99811 -0.00005 -0.00001 -0.01143 -0.01143 0.98668 D155 3.10462 -0.00046 -0.00005 -0.00636 -0.00642 3.09821 D156 -1.16353 -0.00045 -0.00005 -0.00716 -0.00722 -1.17075 D157 -0.02121 -0.00021 -0.00007 -0.00759 -0.00767 -0.02888 D158 3.10714 -0.00027 0.00000 -0.01296 -0.01296 3.09419 D159 3.12605 0.00047 -0.00005 0.02227 0.02222 -3.13491 D160 -0.02878 0.00041 0.00003 0.01690 0.01693 -0.01184 D161 -1.50402 -0.00178 -0.00019 -0.01311 -0.01330 -1.51732 D162 1.61240 -0.00193 -0.00019 -0.00911 -0.00930 1.60310 D163 2.66751 -0.00057 -0.00015 -0.01608 -0.01623 2.65128 D164 -0.49925 -0.00072 -0.00014 -0.01208 -0.01223 -0.51149 D165 0.62312 -0.00063 -0.00015 -0.01610 -0.01624 0.60688 D166 -2.54364 -0.00079 -0.00014 -0.01210 -0.01224 -2.55589 D167 3.12265 0.00052 0.00000 0.01246 0.01245 3.13510 D168 -0.02858 -0.00000 -0.00000 0.00725 0.00724 -0.02134 D169 0.00080 0.00066 -0.00000 0.00920 0.00921 0.01001 D170 3.13276 0.00013 -0.00000 0.00399 0.00400 3.13676 D171 -3.11915 -0.00020 0.00000 -0.01259 -0.01260 -3.13175 D172 -0.00041 -0.00018 0.00001 -0.00262 -0.00262 -0.00303 D173 0.00101 -0.00031 0.00001 -0.00930 -0.00929 -0.00828 D174 3.11975 -0.00029 0.00001 0.00067 0.00069 3.12044 D175 -0.00242 -0.00080 -0.00001 -0.00595 -0.00596 -0.00838 D176 3.13169 -0.00029 -0.00001 -0.00313 -0.00315 3.12853 D177 -3.13450 -0.00028 -0.00000 -0.00080 -0.00080 -3.13530 D178 -0.00039 0.00023 -0.00001 0.00201 0.00200 0.00161 D179 -0.00246 -0.00016 -0.00001 0.00595 0.00594 0.00348 D180 -3.03047 -0.00057 0.00011 -0.00223 -0.00215 -3.03262 D181 -3.12276 -0.00018 -0.00002 -0.00337 -0.00338 -3.12614 D182 0.13241 -0.00059 0.00011 -0.01156 -0.01146 0.12095 D183 0.00297 0.00059 0.00001 0.00007 0.00008 0.00305 D184 3.02902 0.00051 -0.00012 0.00909 0.00895 3.03797 D185 -3.13091 0.00006 0.00002 -0.00285 -0.00282 -3.13373 D186 -0.10486 -0.00002 -0.00011 0.00618 0.00605 -0.09881 D187 1.65962 -0.00012 0.00040 -0.04045 -0.04003 1.61959 D188 -2.23164 -0.00170 0.00044 -0.05080 -0.05036 -2.28200 D189 -0.33978 -0.00083 0.00042 -0.04574 -0.04534 -0.38511 D190 -1.34453 -0.00035 0.00055 -0.05081 -0.05024 -1.39477 D191 1.04739 -0.00192 0.00060 -0.06116 -0.06056 0.98683 D192 2.93925 -0.00106 0.00057 -0.05610 -0.05554 2.88371 D193 -1.96171 -0.00000 -0.00013 -0.00474 -0.00487 -1.96658 D194 0.15359 0.00000 -0.00012 -0.00479 -0.00491 0.14867 D195 2.28115 -0.00004 -0.00013 -0.00537 -0.00550 2.27565 D196 1.16457 -0.00008 -0.00014 -0.00626 -0.00640 1.15817 D197 -3.00332 -0.00007 -0.00014 -0.00630 -0.00644 -3.00976 D198 -0.87576 -0.00012 -0.00014 -0.00689 -0.00703 -0.88279 D199 -1.99159 -0.00013 -0.00018 -0.01022 -0.01040 -2.00199 D200 0.12505 -0.00020 -0.00018 -0.01065 -0.01082 0.11423 D201 2.25233 -0.00019 -0.00018 -0.01105 -0.01122 2.24111 D202 1.12407 0.00011 -0.00016 0.00157 0.00141 1.12548 D203 -3.04247 0.00003 -0.00016 0.00114 0.00099 -3.04148 D204 -0.91519 0.00004 -0.00016 0.00075 0.00059 -0.91460 D205 -1.91086 -0.00004 -0.00014 -0.00329 -0.00343 -1.91429 D206 0.20424 -0.00006 -0.00014 -0.00363 -0.00376 0.20048 D207 2.33137 -0.00009 -0.00014 -0.00401 -0.00415 2.32722 D208 1.20281 0.00005 -0.00013 -0.00013 -0.00026 1.20255 D209 -2.96528 0.00003 -0.00013 -0.00046 -0.00059 -2.96587 D210 -0.83815 -0.00000 -0.00013 -0.00085 -0.00098 -0.83912 D211 -1.99141 0.00050 -0.00015 0.02930 0.02915 -1.96226 D212 0.13562 0.00042 -0.00014 0.02743 0.02729 0.16291 D213 2.25775 0.00035 -0.00015 0.02678 0.02664 2.28439 D214 1.13913 -0.00022 -0.00012 -0.00454 -0.00466 1.13447 D215 -3.01703 -0.00030 -0.00012 -0.00640 -0.00652 -3.02355 D216 -0.89489 -0.00037 -0.00012 -0.00705 -0.00718 -0.90207 Item Value Threshold Converged? Maximum Force 0.005861 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.678623 0.001800 NO RMS Displacement 0.138256 0.001200 NO Predicted change in Energy=-1.238367D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:03:50 2025, MaxMem= 4026531840 cpu: 2.7 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.400235 5.264831 -0.716217 2 6 0 2.102119 5.072849 -1.351072 3 6 0 1.481678 6.461344 -1.539379 4 8 0 1.375843 7.236630 -0.571696 5 6 0 1.192044 4.153182 -0.505986 6 16 0 -0.330601 3.627546 -1.419858 7 1 0 3.464902 5.967138 0.008647 8 1 0 2.295808 4.596522 -2.314430 9 1 0 1.780723 3.267327 -0.250957 10 1 0 0.928509 4.660803 0.425663 11 7 0 -0.870532 9.039981 0.553249 12 6 0 -1.413410 8.051792 1.486238 13 6 0 -0.437540 7.776990 2.649942 14 8 0 -0.795380 7.909187 3.821228 15 6 0 -1.814980 6.790160 0.690199 16 16 0 -2.334005 5.344063 1.726033 17 1 0 -0.153527 8.724661 -0.095553 18 1 0 -2.291532 8.508521 1.944341 19 1 0 -2.635033 7.073363 0.022540 20 1 0 -0.974229 6.481716 0.064761 21 7 0 -3.192575 -4.012146 1.901204 22 6 0 -3.419805 -2.579002 1.801096 23 6 0 -4.238576 -2.186180 0.556296 24 8 0 -4.933623 -1.162893 0.571014 25 6 0 -2.048207 -1.850179 1.827505 26 6 0 -2.133311 -0.358700 1.822432 27 7 0 -2.640229 0.389677 2.872008 28 6 0 -1.779371 0.564712 0.872025 29 6 0 -2.586238 1.696623 2.534949 30 7 0 -2.069059 1.839294 1.322593 31 1 0 -2.243255 -4.360502 1.868630 32 1 0 -4.027185 -2.259221 2.652827 33 1 0 -1.512963 -2.194366 2.721390 34 1 0 -1.458081 -2.161629 0.959012 35 1 0 -2.985581 0.030997 3.753431 36 1 0 -1.340197 0.397759 -0.100494 37 1 0 -2.923733 2.495109 3.178548 38 7 0 -7.324366 0.385309 -0.351058 39 6 0 -7.619547 0.801216 -1.710715 40 6 0 -8.577488 -0.147570 -2.462688 41 8 0 -8.792546 0.006791 -3.665998 42 6 0 -6.329664 0.988389 -2.550537 43 6 0 -5.406466 2.034100 -2.014733 44 7 0 -5.493909 3.381292 -2.325420 45 6 0 -4.350954 1.943796 -1.142922 46 6 0 -4.515471 4.040583 -1.666188 47 7 0 -3.801170 3.195696 -0.934019 48 1 0 -6.566173 -0.282803 -0.209397 49 1 0 -8.147212 1.757583 -1.630296 50 1 0 -5.790611 0.035281 -2.584744 51 1 0 -6.632329 1.218307 -3.575620 52 1 0 -6.165650 3.807762 -2.951065 53 1 0 -3.968619 1.061967 -0.652601 54 1 0 -4.354718 5.105368 -1.744281 55 30 0 -2.027384 3.630167 0.176787 56 6 0 4.491358 4.512554 -1.035059 57 8 0 4.457697 3.625029 -1.890084 58 6 0 5.764564 4.854685 -0.281725 59 1 0 6.490177 5.275851 -0.986099 60 1 0 5.611877 5.568213 0.532329 61 1 0 6.194491 3.933930 0.122997 62 7 0 1.104316 6.797765 -2.779788 63 1 0 1.156829 6.145538 -3.549457 64 1 0 0.661381 7.694022 -2.941641 65 6 0 -1.399452 10.284754 0.398725 66 8 0 -2.333661 10.713648 1.081461 67 6 0 -0.742397 11.137400 -0.675083 68 1 0 -0.257203 11.996544 -0.199214 69 1 0 0.002360 10.596955 -1.265913 70 1 0 -1.517091 11.526905 -1.342554 71 7 0 0.826037 7.437756 2.296411 72 1 0 1.125113 7.333122 1.329822 73 1 0 1.493836 7.248423 3.031858 74 6 0 -4.203759 -4.854120 2.278089 75 8 0 -5.352900 -4.441959 2.433036 76 6 0 -3.826473 -6.311619 2.456700 77 1 0 -4.276653 -6.896808 1.647346 78 1 0 -2.747354 -6.485900 2.455449 79 1 0 -4.248768 -6.671885 3.398843 80 7 0 -4.114647 -2.989410 -0.515041 81 1 0 -3.616019 -3.866476 -0.454518 82 1 0 -4.649111 -2.794241 -1.351141 83 6 0 -7.743699 1.120467 0.726507 84 8 0 -8.527884 2.065132 0.622688 85 6 0 -7.222934 0.653387 2.073680 86 1 0 -8.058892 0.262032 2.664083 87 1 0 -6.450186 -0.113443 1.989171 88 1 0 -6.820207 1.517581 2.611121 89 7 0 -9.171890 -1.099431 -1.712346 90 1 0 -8.971514 -1.188321 -0.726658 91 1 0 -9.841159 -1.724154 -2.140687 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0674548 0.0264968 0.0228670 Leave Link 202 at Sun Jan 5 00:03:50 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7523.8009998863 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6832 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.38D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 465 GePol: Fraction of low-weight points (<1% of avg) = 6.81% GePol: Cavity surface area = 864.666 Ang**2 GePol: Cavity volume = 971.266 Ang**3 Leave Link 301 at Sun Jan 5 00:03:50 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26589 LenP2D= 81684. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 782 782 782 782 782 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:03:51 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:03:51 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.007216 0.015909 0.015759 Rot= 0.999999 0.000806 0.000761 -0.000218 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39157457203 Leave Link 401 at Sun Jan 5 00:03:54 2025, MaxMem= 4026531840 cpu: 66.4 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 140028672. Iteration 1 A*A^-1 deviation from unit magnitude is 1.58D-14 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 7.23D-15 for 4840 1402. Iteration 1 A^-1*A deviation from unit magnitude is 1.42D-14 for 843. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-14 for 6630 6460. E= -3298.62043958818 DIIS: error= 4.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.62043958818 IErMin= 1 ErrMin= 4.70D-03 ErrMax= 4.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-02 BMatP= 4.15D-02 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.766 Goal= None Shift= 0.000 GapD= 0.766 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.81D-04 MaxDP=2.25D-02 OVMax= 2.78D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.81D-04 CP: 9.99D-01 E= -3298.68654857559 Delta-E= -0.066108987408 Rises=F Damp=F DIIS: error= 4.45D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68654857559 IErMin= 2 ErrMin= 4.45D-04 ErrMax= 4.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-04 BMatP= 4.15D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03 Coeff-Com: -0.624D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.621D-01 0.106D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=3.23D-03 DE=-6.61D-02 OVMax= 4.01D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.21D-05 CP: 9.99D-01 1.08D+00 E= -3298.68701313722 Delta-E= -0.000464561630 Rises=F Damp=F DIIS: error= 4.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68701313722 IErMin= 2 ErrMin= 4.45D-04 ErrMax= 4.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-04 BMatP= 4.92D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03 Coeff-Com: -0.368D-01 0.536D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.366D-01 0.534D+00 0.503D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=2.79D-03 DE=-4.65D-04 OVMax= 3.67D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.77D-05 CP: 9.99D-01 1.08D+00 6.13D-01 E= -3298.68725889272 Delta-E= -0.000245755500 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68725889272 IErMin= 4 ErrMin= 2.06D-04 ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-05 BMatP= 3.54D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: -0.106D-01 0.142D+00 0.293D+00 0.575D+00 Coeff-En: 0.000D+00 0.000D+00 0.114D+00 0.886D+00 Coeff: -0.106D-01 0.142D+00 0.293D+00 0.576D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.37D-06 MaxDP=1.04D-03 DE=-2.46D-04 OVMax= 1.84D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.67D-06 CP: 9.99D-01 1.09D+00 7.14D-01 6.57D-01 E= -3298.68729613103 Delta-E= -0.000037238311 Rises=F Damp=F DIIS: error= 7.92D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68729613103 IErMin= 5 ErrMin= 7.92D-05 ErrMax= 7.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-06 BMatP= 5.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-02 0.417D-01 0.136D+00 0.347D+00 0.479D+00 Coeff: -0.340D-02 0.417D-01 0.136D+00 0.347D+00 0.479D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.20D-06 MaxDP=3.61D-04 DE=-3.72D-05 OVMax= 6.26D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 9.99D-01 1.09D+00 7.12D-01 7.38D-01 6.14D-01 E= -3298.68730117689 Delta-E= -0.000005045858 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68730117689 IErMin= 6 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-07 BMatP= 6.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-03-0.799D-02 0.867D-02 0.556D-01 0.226D+00 0.717D+00 Coeff: 0.337D-03-0.799D-02 0.867D-02 0.556D-01 0.226D+00 0.717D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.52D-07 MaxDP=8.17D-05 DE=-5.05D-06 OVMax= 1.38D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.08D-07 CP: 9.99D-01 1.09D+00 7.19D-01 7.43D-01 6.89D-01 CP: 7.70D-01 E= -3298.68730150329 Delta-E= -0.000000326401 Rises=F Damp=F DIIS: error= 5.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68730150329 IErMin= 7 ErrMin= 5.46D-06 ErrMax= 5.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-08 BMatP= 4.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-03-0.619D-02-0.170D-02 0.133D-01 0.978D-01 0.381D+00 Coeff-Com: 0.515D+00 Coeff: 0.330D-03-0.619D-02-0.170D-02 0.133D-01 0.978D-01 0.381D+00 Coeff: 0.515D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=2.31D-05 DE=-3.26D-07 OVMax= 3.86D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 9.99D-01 1.09D+00 7.19D-01 7.45D-01 6.93D-01 CP: 8.07D-01 6.59D-01 E= -3298.68730153503 Delta-E= -0.000000031741 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68730153503 IErMin= 8 ErrMin= 2.05D-06 ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 3.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.235D-02-0.191D-02 0.520D-03 0.255D-01 0.118D+00 Coeff-Com: 0.278D+00 0.582D+00 Coeff: 0.137D-03-0.235D-02-0.191D-02 0.520D-03 0.255D-01 0.118D+00 Coeff: 0.278D+00 0.582D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=9.19D-06 DE=-3.17D-08 OVMax= 1.50D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.78D-08 CP: 9.99D-01 1.09D+00 7.20D-01 7.45D-01 6.97D-01 CP: 8.13D-01 7.35D-01 7.59D-01 E= -3298.68730153794 Delta-E= -0.000000002903 Rises=F Damp=F DIIS: error= 9.68D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68730153794 IErMin= 9 ErrMin= 9.68D-07 ErrMax= 9.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 4.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-04-0.242D-03-0.859D-03-0.227D-02-0.318D-02-0.686D-03 Coeff-Com: 0.752D-01 0.373D+00 0.559D+00 Coeff: 0.210D-04-0.242D-03-0.859D-03-0.227D-02-0.318D-02-0.686D-03 Coeff: 0.752D-01 0.373D+00 0.559D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.13D-08 MaxDP=3.13D-06 DE=-2.90D-09 OVMax= 5.68D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 9.99D-01 1.09D+00 7.20D-01 7.46D-01 6.97D-01 CP: 8.16D-01 7.47D-01 8.64D-01 6.72D-01 E= -3298.68730153881 Delta-E= -0.000000000871 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68730153881 IErMin=10 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-11 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-05 0.913D-04-0.211D-03-0.101D-02-0.348D-02-0.102D-01 Coeff-Com: 0.823D-02 0.107D+00 0.236D+00 0.664D+00 Coeff: -0.203D-05 0.913D-04-0.211D-03-0.101D-02-0.348D-02-0.102D-01 Coeff: 0.823D-02 0.107D+00 0.236D+00 0.664D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.86D-09 MaxDP=8.10D-07 DE=-8.71D-10 OVMax= 1.28D-06 Error on total polarization charges = 0.01307 SCF Done: E(RB3LYP) = -3298.68730154 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0283 KE= 3.207772979099D+03 PE=-2.281654088248D+04 EE= 8.786279601954D+03 Leave Link 502 at Sun Jan 5 00:05:09 2025, MaxMem= 4026531840 cpu: 1684.3 elap: 74.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:05:09 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= 42778 NPrTT= 267116 LenC2= 26589 LenP2D= 81684. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 309 Leave Link 701 at Sun Jan 5 00:05:12 2025, MaxMem= 4026531840 cpu: 70.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:05:12 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:05:24 2025, MaxMem= 4026531840 cpu: 295.5 elap: 12.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.04960799D+00-9.29636365D+00-2.27953268D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000326521 -0.000147686 0.000455328 2 6 -0.000009403 -0.000090606 -0.000197596 3 6 0.001119437 0.000073365 0.000958568 4 8 -0.001075830 0.000720386 -0.002408840 5 6 0.000632550 -0.001020407 -0.000024025 6 16 0.000232889 0.001308925 0.000045888 7 1 -0.000388909 0.000012003 0.000124246 8 1 -0.000495407 -0.000101172 -0.000168097 9 1 0.000083982 0.000044691 0.000020885 10 1 -0.000277192 0.000525691 0.000104118 11 7 -0.000973959 -0.001304082 -0.001356633 12 6 0.000112299 -0.001058169 -0.000752223 13 6 0.002421497 0.003466758 -0.001068651 14 8 -0.000488166 -0.001614163 0.000650994 15 6 0.000477361 0.000147896 -0.000283533 16 16 -0.000261398 0.001212726 0.000039572 17 1 0.000444417 -0.000416326 0.001692039 18 1 0.000167141 -0.000434113 0.000042776 19 1 0.000243146 0.000127783 -0.000157090 20 1 -0.000119251 0.000392598 0.000434201 21 7 0.000147667 0.000182049 -0.000074912 22 6 0.000854421 0.000542626 -0.000468452 23 6 -0.001999643 -0.002678252 0.000140250 24 8 0.001092642 0.000266759 -0.001142854 25 6 -0.000236295 -0.000193966 0.000206446 26 6 -0.000443637 0.000093890 -0.000055275 27 7 0.000569765 -0.000023860 0.000058568 28 6 0.000346118 0.000045759 0.000265124 29 6 -0.000367045 -0.000112022 -0.000131922 30 7 0.000364504 0.000206638 -0.000515177 31 1 -0.000038781 -0.000010724 0.000072313 32 1 -0.000014608 0.000031018 0.000087249 33 1 -0.000017591 0.000028724 0.000067785 34 1 0.000049897 0.000130867 0.000062281 35 1 0.000067739 0.000049629 -0.000036659 36 1 0.000068970 -0.000045979 0.000002864 37 1 0.000057800 0.000004477 -0.000000922 38 7 0.001374267 0.000889522 -0.000773824 39 6 0.000340044 -0.001457065 -0.000855956 40 6 -0.001822727 0.001481965 0.000475576 41 8 0.000573099 -0.000557604 -0.000093983 42 6 -0.000508301 0.000613430 0.000941121 43 6 -0.000072966 -0.000102381 0.000027165 44 7 0.000431879 -0.000205291 -0.000157134 45 6 -0.000110118 0.000291152 -0.000755415 46 6 0.000045053 0.000632687 0.000500987 47 7 0.000638895 -0.000981021 -0.000354972 48 1 0.000312477 0.000374078 0.001240464 49 1 -0.000052101 -0.000109764 -0.000049635 50 1 0.000243707 -0.000270547 -0.000164104 51 1 0.000013269 -0.000050598 -0.000047532 52 1 0.000046563 0.000033013 -0.000020275 53 1 0.000190790 -0.000080072 0.000104996 54 1 -0.000000599 -0.000059428 0.000005883 55 30 -0.001452493 -0.000531519 0.000792108 56 6 -0.000074973 0.000194632 -0.000051065 57 8 -0.000213531 0.000105764 0.000062893 58 6 0.000049766 0.000138382 0.000051254 59 1 0.000005304 -0.000083113 0.000008453 60 1 0.000026065 0.000005654 0.000063296 61 1 0.000017637 0.000019380 0.000094307 62 7 -0.000424125 0.000076462 -0.000091128 63 1 -0.000083410 -0.000021013 0.000158672 64 1 -0.000105585 0.000069698 -0.000186655 65 6 -0.000336712 0.000638782 0.000162494 66 8 0.000355005 -0.000040525 0.000075558 67 6 0.000102278 0.000018253 0.000082577 68 1 -0.000050726 -0.000025874 -0.000012254 69 1 0.000018805 0.000163380 -0.000048660 70 1 0.000024232 -0.000094032 -0.000034252 71 7 -0.001029313 -0.000912307 0.000816392 72 1 -0.000351764 -0.001420669 0.000316684 73 1 -0.000026153 0.000233690 0.000140329 74 6 -0.000457331 -0.000165180 0.000463929 75 8 0.000243852 0.000024548 -0.000099770 76 6 0.000089740 -0.000095909 -0.000150515 77 1 -0.000025313 -0.000014172 0.000037743 78 1 -0.000019570 0.000031923 -0.000010663 79 1 0.000020086 0.000001077 0.000019132 80 7 0.000298609 0.000754624 -0.000139205 81 1 0.000211892 0.000265732 -0.000039196 82 1 -0.000070631 0.000200388 -0.000113513 83 6 -0.002055784 -0.001855959 0.001525898 84 8 0.000616361 0.000927767 -0.000527528 85 6 0.000763746 0.000061524 0.000316534 86 1 -0.000312539 0.000252678 -0.000247986 87 1 -0.000237374 0.000612330 0.000122095 88 1 -0.000175257 0.000145968 0.000209418 89 7 0.000237314 -0.000395188 -0.000303430 90 1 0.000076886 -0.000014717 -0.000159695 91 1 0.000028128 -0.000078264 -0.000016246 ------------------------------------------------------------------- Cartesian Forces: Max 0.003466758 RMS 0.000628990 Leave Link 716 at Sun Jan 5 00:05:25 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 0.006090169 RMS 0.001118544 Search for a local minimum. Step number 35 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11185D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 31 35 34 DE= 1.99D-04 DEPred=-1.24D-03 R=-1.61D-01 Trust test=-1.61D-01 RLast= 3.72D-01 DXMaxT set to 1.41D-01 ITU= -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 ITU= 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00245 0.00314 0.00371 0.00387 Eigenvalues --- 0.00418 0.00436 0.00444 0.00482 0.00490 Eigenvalues --- 0.00512 0.00532 0.00629 0.00658 0.00660 Eigenvalues --- 0.00661 0.00678 0.00881 0.01031 0.01119 Eigenvalues --- 0.01236 0.01266 0.01301 0.01357 0.01400 Eigenvalues --- 0.01419 0.01422 0.01435 0.01466 0.01486 Eigenvalues --- 0.01525 0.01586 0.01698 0.01826 0.01957 Eigenvalues --- 0.02061 0.02112 0.02125 0.02134 0.02173 Eigenvalues --- 0.02186 0.02225 0.02267 0.02304 0.02346 Eigenvalues --- 0.02359 0.02411 0.02431 0.02474 0.02479 Eigenvalues --- 0.02491 0.02522 0.02545 0.02551 0.02559 Eigenvalues --- 0.02822 0.03068 0.03472 0.03585 0.04005 Eigenvalues --- 0.04067 0.04103 0.04367 0.04486 0.04744 Eigenvalues --- 0.04887 0.04973 0.05100 0.05185 0.05364 Eigenvalues --- 0.05421 0.05505 0.05848 0.05941 0.06083 Eigenvalues --- 0.06274 0.06413 0.06570 0.06611 0.06782 Eigenvalues --- 0.06876 0.06935 0.06952 0.06959 0.07007 Eigenvalues --- 0.07140 0.07571 0.07585 0.07589 0.07653 Eigenvalues --- 0.09516 0.09673 0.10408 0.10455 0.11157 Eigenvalues --- 0.11459 0.11650 0.12009 0.12259 0.12911 Eigenvalues --- 0.13077 0.13447 0.13696 0.14701 0.14831 Eigenvalues --- 0.15012 0.15478 0.15660 0.15720 0.15806 Eigenvalues --- 0.15899 0.15926 0.15971 0.15986 0.15989 Eigenvalues --- 0.15994 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16015 Eigenvalues --- 0.16027 0.16032 0.16142 0.16170 0.16581 Eigenvalues --- 0.17214 0.17401 0.17941 0.18122 0.18499 Eigenvalues --- 0.19039 0.19488 0.19823 0.20715 0.21213 Eigenvalues --- 0.21746 0.21856 0.22008 0.22050 0.22066 Eigenvalues --- 0.22710 0.22795 0.23162 0.23454 0.23539 Eigenvalues --- 0.23698 0.23838 0.24371 0.24553 0.24828 Eigenvalues --- 0.24921 0.24955 0.24982 0.24984 0.24999 Eigenvalues --- 0.25009 0.25043 0.25104 0.25172 0.25223 Eigenvalues --- 0.25350 0.25618 0.25887 0.27541 0.28519 Eigenvalues --- 0.28950 0.29119 0.29220 0.29355 0.29537 Eigenvalues --- 0.30059 0.30861 0.31400 0.31538 0.31551 Eigenvalues --- 0.31565 0.31898 0.32046 0.33207 0.33327 Eigenvalues --- 0.33394 0.33871 0.34668 0.34735 0.34785 Eigenvalues --- 0.34803 0.34812 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34818 0.34837 0.35459 Eigenvalues --- 0.35649 0.35832 0.35930 0.35963 0.35986 Eigenvalues --- 0.36009 0.36026 0.36033 0.36042 0.36069 Eigenvalues --- 0.36094 0.36112 0.36112 0.36139 0.36334 Eigenvalues --- 0.36444 0.36876 0.39104 0.41541 0.42796 Eigenvalues --- 0.44652 0.45261 0.45959 0.45966 0.45968 Eigenvalues --- 0.45971 0.45972 0.45977 0.45992 0.46466 Eigenvalues --- 0.47843 0.48192 0.49611 0.51184 0.51250 Eigenvalues --- 0.51353 0.51430 0.51491 0.51820 0.53394 Eigenvalues --- 0.54060 0.54288 0.54684 0.55218 0.55367 Eigenvalues --- 0.56044 0.56272 0.56552 0.57987 0.58354 Eigenvalues --- 0.58848 0.68404 0.91493 0.91521 0.91610 Eigenvalues --- 0.92988 0.96839 0.97356 0.97548 0.97987 Eigenvalues --- 2.42942 2.80561 RFO step: Lambda=-9.72732148D-04 EMin= 1.06670390D-03 Quartic linear search produced a step of -0.55006. Iteration 1 RMS(Cart)= 0.10840954 RMS(Int)= 0.00143322 Iteration 2 RMS(Cart)= 0.00365440 RMS(Int)= 0.00002684 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00002682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002682 ITry= 1 IFail=0 DXMaxC= 5.43D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75473 0.00016 -0.00036 0.00051 0.00014 2.75487 R2 1.91119 0.00007 -0.00055 0.00054 -0.00001 1.91118 R3 2.57595 -0.00039 -0.00071 0.00158 0.00087 2.57681 R4 2.89586 0.00124 0.00003 -0.00104 -0.00101 2.89486 R5 2.92034 0.00041 0.00067 -0.00145 -0.00078 2.91956 R6 2.06358 0.00011 0.00012 -0.00018 -0.00006 2.06352 R7 2.35169 -0.00134 -0.00050 0.00066 0.00015 2.35184 R8 2.53124 0.00031 -0.00005 0.00058 0.00052 2.53176 R9 3.49977 -0.00110 -0.00069 -0.00068 -0.00138 3.49839 R10 2.06692 0.00002 0.00037 -0.00053 -0.00016 2.06676 R11 2.06586 0.00040 0.00072 -0.00043 0.00029 2.06615 R12 4.40284 0.00023 -0.00464 0.00554 0.00090 4.40374 R13 2.76553 -0.00121 -0.00099 0.00091 -0.00008 2.76545 R14 1.92202 -0.00063 -0.00123 0.00170 0.00047 1.92249 R15 2.57245 0.00052 0.00073 0.00052 0.00125 2.57370 R16 2.91658 0.00103 0.00019 -0.00201 -0.00182 2.91476 R17 2.91940 -0.00182 -0.00352 0.00396 0.00044 2.91984 R18 2.06106 -0.00030 -0.00065 0.00038 -0.00027 2.06079 R19 2.32784 0.00059 0.00009 0.00004 0.00013 2.32798 R20 2.56104 -0.00111 -0.00169 0.00012 -0.00158 2.55947 R21 3.50162 -0.00176 0.00020 -0.00032 -0.00012 3.50151 R22 2.06876 -0.00006 0.00010 -0.00030 -0.00020 2.06856 R23 2.06419 -0.00045 -0.00101 0.00089 -0.00013 2.06407 R24 4.40416 -0.00031 0.00274 -0.00439 -0.00166 4.40251 R25 2.74860 0.00004 -0.00022 0.00067 0.00045 2.74905 R26 1.91192 -0.00004 -0.00012 -0.00008 -0.00020 1.91172 R27 2.58655 0.00033 0.00036 0.00071 0.00107 2.58761 R28 2.91179 0.00100 0.00086 -0.00048 0.00037 2.91216 R29 2.93557 0.00008 0.00003 0.00013 0.00016 2.93573 R30 2.06717 0.00009 0.00028 -0.00016 0.00012 2.06729 R31 2.33779 -0.00040 0.00022 0.00008 0.00030 2.33808 R32 2.54117 -0.00046 -0.00082 0.00047 -0.00035 2.54082 R33 2.82309 0.00068 0.00029 0.00004 0.00034 2.82342 R34 2.07352 0.00004 -0.00005 0.00005 -0.00001 2.07352 R35 2.06969 -0.00006 -0.00010 0.00007 -0.00004 2.06965 R36 2.61756 0.00052 -0.00036 0.00021 -0.00015 2.61741 R37 2.59191 -0.00092 0.00005 0.00013 0.00018 2.59210 R38 2.55262 0.00086 -0.00021 0.00016 -0.00005 2.55257 R39 1.91304 -0.00007 -0.00013 0.00000 -0.00012 1.91292 R40 2.61267 -0.00003 0.00043 -0.00019 0.00024 2.61291 R41 2.04103 0.00003 0.00005 -0.00004 0.00001 2.04104 R42 2.50532 -0.00013 -0.00041 0.00051 0.00011 2.50543 R43 2.04029 -0.00002 0.00001 -0.00004 -0.00003 2.04026 R44 4.01843 -0.00042 0.00100 -0.00108 -0.00009 4.01834 R45 2.74419 0.00140 0.00179 -0.00057 0.00122 2.74541 R46 1.92835 0.00016 0.00008 0.00017 0.00025 1.92860 R47 2.58930 0.00162 0.00117 0.00023 0.00140 2.59070 R48 2.91735 0.00033 -0.00003 -0.00084 -0.00087 2.91648 R49 2.93007 0.00074 -0.00093 0.00026 -0.00066 2.92941 R50 2.06969 -0.00007 0.00042 -0.00046 -0.00004 2.06965 R51 2.32830 -0.00008 0.00012 -0.00006 0.00006 2.32836 R52 2.55104 -0.00007 -0.00053 0.00071 0.00018 2.55122 R53 2.82379 -0.00064 -0.00060 0.00030 -0.00030 2.82349 R54 2.07023 0.00036 0.00048 -0.00026 0.00022 2.07045 R55 2.06600 0.00003 0.00003 -0.00024 -0.00021 2.06579 R56 2.61787 0.00027 -0.00037 0.00098 0.00060 2.61847 R57 2.59266 -0.00132 -0.00051 -0.00056 -0.00107 2.59159 R58 2.55399 0.00078 0.00064 0.00004 0.00067 2.55467 R59 1.91278 -0.00000 -0.00010 0.00001 -0.00009 1.91268 R60 2.61381 -0.00132 -0.00051 -0.00050 -0.00100 2.61281 R61 2.03899 0.00018 -0.00002 0.00001 -0.00001 2.03898 R62 2.50710 0.00017 0.00016 -0.00003 0.00013 2.50723 R63 2.04030 -0.00006 -0.00010 0.00008 -0.00002 2.04028 R64 4.03932 -0.00100 0.00031 -0.00529 -0.00498 4.03434 R65 2.32974 -0.00011 -0.00009 -0.00013 -0.00022 2.32952 R66 2.86941 0.00020 0.00071 0.00000 0.00071 2.87012 R67 2.07012 -0.00003 0.00004 -0.00015 -0.00011 2.07001 R68 2.06588 0.00004 0.00006 -0.00027 -0.00021 2.06566 R69 2.06701 0.00003 -0.00009 0.00031 0.00022 2.06723 R70 1.90904 -0.00011 -0.00038 0.00043 0.00006 1.90910 R71 1.91382 0.00013 0.00015 -0.00014 0.00001 1.91383 R72 2.33197 -0.00025 -0.00019 0.00006 -0.00013 2.33185 R73 2.87325 0.00009 -0.00015 0.00095 0.00080 2.87404 R74 2.07009 -0.00005 0.00003 -0.00016 -0.00013 2.06996 R75 2.06649 -0.00004 -0.00017 -0.00008 -0.00025 2.06624 R76 2.06783 -0.00003 -0.00008 0.00025 0.00017 2.06800 R77 1.92222 -0.00026 -0.00048 -0.00027 -0.00075 1.92147 R78 1.91104 0.00004 0.00003 0.00019 0.00022 1.91126 R79 2.32552 -0.00023 -0.00004 -0.00024 -0.00028 2.32524 R80 2.86501 0.00007 0.00013 0.00057 0.00069 2.86570 R81 2.07023 -0.00001 0.00006 -0.00015 -0.00009 2.07014 R82 2.06566 -0.00003 -0.00013 -0.00009 -0.00023 2.06544 R83 2.06643 0.00001 -0.00002 0.00018 0.00016 2.06659 R84 1.90997 -0.00013 -0.00007 -0.00002 -0.00009 1.90988 R85 1.91115 0.00017 0.00026 -0.00025 0.00000 1.91116 R86 2.32837 0.00037 0.00009 -0.00014 -0.00005 2.32832 R87 2.86855 0.00004 0.00031 0.00042 0.00072 2.86927 R88 2.07057 0.00001 -0.00030 0.00022 -0.00008 2.07050 R89 2.06345 -0.00061 0.00006 -0.00033 -0.00027 2.06318 R90 2.06825 0.00016 0.00018 0.00002 0.00020 2.06845 R91 1.90819 -0.00014 -0.00013 0.00023 0.00009 1.90828 R92 1.91010 0.00004 0.00001 -0.00007 -0.00006 1.91004 A1 2.04939 -0.00057 -0.00151 0.00039 -0.00111 2.04828 A2 2.13916 0.00044 0.00301 -0.00341 -0.00039 2.13877 A3 2.09404 0.00012 -0.00179 0.00342 0.00164 2.09568 A4 1.86997 0.00054 0.00284 -0.00203 0.00082 1.87079 A5 1.94404 -0.00102 -0.00270 0.00241 -0.00029 1.94375 A6 1.85845 0.00100 0.00032 0.00355 0.00388 1.86233 A7 1.94763 0.00151 -0.00425 0.00319 -0.00107 1.94656 A8 1.93760 -0.00152 0.00282 -0.00559 -0.00277 1.93483 A9 1.90424 -0.00056 0.00119 -0.00155 -0.00038 1.90386 A10 2.09828 0.00367 -0.00119 0.00270 0.00133 2.09961 A11 2.04365 -0.00176 0.00315 -0.00394 -0.00098 2.04267 A12 2.14082 -0.00190 -0.00200 0.00226 0.00008 2.14090 A13 1.96409 -0.00453 0.00228 -0.00808 -0.00580 1.95829 A14 1.86768 0.00026 0.00073 0.00052 0.00128 1.86895 A15 1.90886 0.00177 -0.00301 0.00402 0.00099 1.90986 A16 1.90465 0.00289 0.00367 0.00013 0.00381 1.90846 A17 1.93277 0.00000 -0.00223 -0.00030 -0.00255 1.93023 A18 1.88295 -0.00022 -0.00148 0.00423 0.00274 1.88570 A19 1.83411 0.00075 -0.00874 0.01201 0.00327 1.83738 A20 2.04749 -0.00129 -0.00601 0.00555 -0.00057 2.04692 A21 2.14800 0.00059 0.00059 0.00073 0.00122 2.14922 A22 2.07714 0.00078 0.00168 0.00270 0.00428 2.08143 A23 1.94590 0.00081 0.00008 -0.00265 -0.00256 1.94333 A24 1.89585 -0.00049 -0.00320 0.00415 0.00094 1.89680 A25 1.85842 0.00039 0.00030 0.00626 0.00656 1.86498 A26 1.99047 -0.00071 -0.00156 0.00019 -0.00136 1.98911 A27 1.84101 -0.00047 0.00172 -0.00277 -0.00105 1.83996 A28 1.92744 0.00056 0.00302 -0.00506 -0.00205 1.92539 A29 2.11081 -0.00082 0.00270 -0.00119 0.00157 2.11237 A30 2.02351 0.00201 -0.00075 -0.00081 -0.00151 2.02200 A31 2.14807 -0.00112 -0.00152 0.00212 0.00065 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-0.00472 0.00055 -0.00417 3.12211 D111 -0.01299 0.00035 -0.00077 0.00153 0.00076 -0.01222 D112 -0.00669 -0.00000 -0.00660 0.00559 -0.00101 -0.00771 D113 3.13722 -0.00005 -0.00265 0.00657 0.00392 3.14115 D114 -0.00181 0.00045 -0.00273 0.00762 0.00489 0.00308 D115 3.13876 0.00001 -0.00441 0.00375 -0.00067 3.13810 D116 3.12770 0.00010 0.00208 0.00136 0.00344 3.13113 D117 -0.01491 -0.00035 0.00040 -0.00252 -0.00212 -0.01703 D118 0.00574 0.00027 0.00510 -0.00118 0.00392 0.00966 D119 -2.96043 0.00008 0.00194 0.01231 0.01424 -2.94619 D120 -3.13797 0.00031 0.00149 -0.00209 -0.00060 -3.13858 D121 0.17904 0.00012 -0.00168 0.01141 0.00972 0.18876 D122 -0.00235 -0.00044 -0.00140 -0.00397 -0.00537 -0.00772 D123 2.96474 -0.00090 0.00103 -0.01659 -0.01557 2.94917 D124 3.14029 0.00002 0.00033 0.00002 0.00035 3.14063 D125 -0.17580 -0.00044 0.00276 -0.01261 -0.00986 -0.18566 D126 -0.61575 0.00080 -0.00070 -0.00295 -0.00364 -0.61939 D127 -3.00419 0.00185 -0.00720 0.00183 -0.00538 -3.00957 D128 1.26820 0.00092 -0.00586 -0.00097 -0.00683 1.26138 D129 2.73503 0.00095 -0.00398 0.01262 0.00865 2.74367 D130 0.34659 0.00200 -0.01049 0.01740 0.00690 0.35349 D131 -1.66421 0.00107 -0.00915 0.01460 0.00545 -1.65875 D132 1.49140 0.00061 -0.00124 0.01048 0.00925 1.50065 D133 -0.67810 0.00022 -0.00297 0.01122 0.00826 -0.66985 D134 -2.76433 0.00034 -0.00282 0.01349 0.01068 -2.75365 D135 -1.98147 0.00065 -0.01771 0.03825 0.02053 -1.96094 D136 2.13221 0.00026 -0.01945 0.03899 0.01954 2.15174 D137 0.04598 0.00038 -0.01929 0.04125 0.02196 0.06794 D138 0.16636 -0.00076 -0.00680 0.00206 -0.00473 0.16162 D139 -3.02047 -0.00017 0.01195 -0.01780 -0.00587 -3.02633 D140 2.97647 -0.00031 -0.02368 0.03033 0.00666 2.98312 D141 -0.21036 0.00029 -0.00494 0.01046 0.00552 -0.20484 D142 -3.00096 -0.00102 0.01595 -0.02298 -0.00703 -3.00799 D143 0.17497 -0.00164 0.00007 -0.00802 -0.00794 0.16703 D144 -0.80530 0.00143 0.01709 -0.02371 -0.00663 -0.81193 D145 2.37063 0.00081 0.00121 -0.00876 -0.00754 2.36309 D146 1.25125 0.00050 0.01784 -0.02437 -0.00654 1.24471 D147 -1.85600 -0.00012 0.00196 -0.00942 -0.00745 -1.86345 D148 -1.06465 0.00211 0.00783 0.04376 0.05159 -1.01306 D149 1.04688 0.00152 0.00507 0.04058 0.04565 1.09253 D150 3.06111 0.00155 0.00551 0.04060 0.04611 3.10722 D151 3.00197 0.00065 0.00597 0.04490 0.05086 3.05283 D152 -1.16969 0.00006 0.00321 0.04172 0.04493 -1.12476 D153 0.84454 0.00009 0.00365 0.04174 0.04539 0.88993 D154 0.98668 0.00121 0.00629 0.04258 0.04887 1.03555 D155 3.09821 0.00062 0.00353 0.03941 0.04294 3.14114 D156 -1.17075 0.00065 0.00397 0.03943 0.04340 -1.12735 D157 -0.02888 0.00025 0.00422 -0.00232 0.00190 -0.02698 D158 3.09419 0.00038 0.00713 -0.01073 -0.00360 3.09059 D159 -3.13491 -0.00040 -0.01222 0.01318 0.00095 -3.13396 D160 -0.01184 -0.00027 -0.00932 0.00477 -0.00455 -0.01639 D161 -1.51732 0.00218 0.00732 -0.01651 -0.00919 -1.52651 D162 1.60310 0.00173 0.00512 -0.02953 -0.02441 1.57869 D163 2.65128 0.00129 0.00893 -0.01256 -0.00364 2.64764 D164 -0.51149 0.00085 0.00673 -0.02558 -0.01886 -0.53034 D165 0.60688 0.00135 0.00893 -0.01374 -0.00480 0.60207 D166 -2.55589 0.00090 0.00674 -0.02676 -0.02002 -2.57591 D167 3.13510 -0.00173 -0.00685 -0.00439 -0.01127 3.12383 D168 -0.02134 -0.00049 -0.00398 -0.00399 -0.00799 -0.02933 D169 0.01001 -0.00134 -0.00507 0.00577 0.00070 0.01072 D170 3.13676 -0.00010 -0.00220 0.00617 0.00398 3.14074 D171 -3.13175 0.00152 0.00693 0.01102 0.01792 -3.11383 D172 -0.00303 0.00032 0.00144 0.00357 0.00499 0.00196 D173 -0.00828 0.00117 0.00511 -0.00012 0.00499 -0.00329 D174 3.12044 -0.00002 -0.00038 -0.00758 -0.00794 3.11250 D175 -0.00838 0.00106 0.00328 -0.00968 -0.00640 -0.01478 D176 3.12853 0.00086 0.00173 0.00429 0.00604 3.13458 D177 -3.13530 -0.00017 0.00044 -0.01007 -0.00964 3.13825 D178 0.00161 -0.00037 -0.00110 0.00391 0.00281 0.00442 D179 0.00348 -0.00057 -0.00327 -0.00560 -0.00887 -0.00539 D180 -3.03262 -0.00142 0.00118 -0.03085 -0.02963 -3.06225 D181 -3.12614 0.00054 0.00186 0.00133 0.00317 -3.12297 D182 0.12095 -0.00031 0.00631 -0.02391 -0.01759 0.10336 D183 0.00305 -0.00030 -0.00004 0.00932 0.00928 0.01232 D184 3.03797 0.00038 -0.00492 0.03494 0.03006 3.06803 D185 -3.13373 -0.00010 0.00155 -0.00507 -0.00353 -3.13726 D186 -0.09881 0.00058 -0.00333 0.02055 0.01725 -0.08155 D187 1.61959 0.00233 0.02202 0.00797 0.02999 1.64958 D188 -2.28200 0.00159 0.02770 0.00424 0.03195 -2.25006 D189 -0.38511 0.00302 0.02494 0.00613 0.03107 -0.35405 D190 -1.39477 0.00140 0.02763 -0.02257 0.00506 -1.38971 D191 0.98683 0.00066 0.03331 -0.02630 0.00702 0.99384 D192 2.88371 0.00209 0.03055 -0.02441 0.00614 2.88985 D193 -1.96658 -0.00010 0.00268 -0.00786 -0.00518 -1.97176 D194 0.14867 -0.00005 0.00270 -0.00737 -0.00467 0.14400 D195 2.27565 -0.00008 0.00302 -0.00841 -0.00539 2.27026 D196 1.15817 -0.00002 0.00352 -0.00749 -0.00396 1.15421 D197 -3.00976 0.00003 0.00354 -0.00700 -0.00345 -3.01321 D198 -0.88279 -0.00001 0.00387 -0.00804 -0.00417 -0.88696 D199 -2.00199 -0.00001 0.00572 -0.01169 -0.00597 -2.00796 D200 0.11423 0.00002 0.00595 -0.01202 -0.00607 0.10816 D201 2.24111 0.00002 0.00617 -0.01244 -0.00627 2.23484 D202 1.12548 -0.00013 -0.00078 -0.00436 -0.00513 1.12035 D203 -3.04148 -0.00010 -0.00054 -0.00469 -0.00523 -3.04671 D204 -0.91460 -0.00010 -0.00032 -0.00511 -0.00543 -0.92004 D205 -1.91429 -0.00001 0.00189 -0.00387 -0.00198 -1.91627 D206 0.20048 0.00001 0.00207 -0.00389 -0.00182 0.19865 D207 2.32722 -0.00001 0.00228 -0.00469 -0.00241 2.32481 D208 1.20255 -0.00005 0.00014 -0.00317 -0.00302 1.19952 D209 -2.96587 -0.00003 0.00032 -0.00319 -0.00287 -2.96874 D210 -0.83912 -0.00005 0.00054 -0.00399 -0.00346 -0.84258 D211 -1.96226 -0.00034 -0.01604 0.02054 0.00450 -1.95776 D212 0.16291 -0.00018 -0.01501 0.01922 0.00420 0.16711 D213 2.28439 0.00000 -0.01465 0.01959 0.00494 2.28933 D214 1.13447 0.00022 0.00257 0.00073 0.00330 1.13777 D215 -3.02355 0.00038 0.00359 -0.00058 0.00301 -3.02054 D216 -0.90207 0.00057 0.00395 -0.00021 0.00374 -0.89833 Item Value Threshold Converged? Maximum Force 0.006090 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.542601 0.001800 NO RMS Displacement 0.109139 0.001200 NO Predicted change in Energy=-1.045740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:05:25 2025, MaxMem= 4026531840 cpu: 2.7 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.367347 5.327610 -0.694507 2 6 0 2.090850 5.085249 -1.355599 3 6 0 1.455608 6.452259 -1.628446 4 8 0 1.277719 7.258991 -0.697628 5 6 0 1.170044 4.194288 -0.492339 6 16 0 -0.335210 3.640913 -1.417102 7 1 0 3.402112 6.070452 -0.009076 8 1 0 2.314887 4.567104 -2.290332 9 1 0 1.755395 3.319199 -0.196151 10 1 0 0.886933 4.735150 0.414720 11 7 0 -0.837800 9.018085 0.561761 12 6 0 -1.397333 8.028617 1.483418 13 6 0 -0.422982 7.724431 2.639785 14 8 0 -0.773958 7.845529 3.814415 15 6 0 -1.819804 6.781960 0.674258 16 16 0 -2.399355 5.347904 1.694506 17 1 0 -0.095800 8.707811 -0.061247 18 1 0 -2.268016 8.489213 1.951397 19 1 0 -2.618286 7.092622 -0.007021 20 1 0 -0.977035 6.449855 0.063953 21 7 0 -3.234924 -4.007319 1.835194 22 6 0 -3.454759 -2.575532 1.701369 23 6 0 -4.191975 -2.202052 0.400655 24 8 0 -4.887470 -1.179737 0.356291 25 6 0 -2.086754 -1.846734 1.805507 26 6 0 -2.169996 -0.354967 1.802287 27 7 0 -2.701823 0.391415 2.840794 28 6 0 -1.794921 0.570243 0.861646 29 6 0 -2.638502 1.698985 2.507913 30 7 0 -2.097260 1.844090 1.306337 31 1 0 -2.285596 -4.354909 1.872150 32 1 0 -4.114979 -2.244141 2.508243 33 1 0 -1.601039 -2.194115 2.726041 34 1 0 -1.450294 -2.154979 0.969212 35 1 0 -3.067817 0.031317 3.713188 36 1 0 -1.336113 0.403915 -0.101882 37 1 0 -2.991528 2.496322 3.144540 38 7 0 -7.278375 0.434830 -0.257786 39 6 0 -7.612713 0.752932 -1.635353 40 6 0 -8.555478 -0.269662 -2.304217 41 8 0 -8.804553 -0.195818 -3.508631 42 6 0 -6.345738 0.923975 -2.512030 43 6 0 -5.412491 1.983069 -2.022354 44 7 0 -5.500632 3.322889 -2.364548 45 6 0 -4.351810 1.912542 -1.155897 46 6 0 -4.516524 3.996825 -1.728232 47 7 0 -3.803572 3.168955 -0.975472 48 1 0 -6.492602 -0.193658 -0.087098 49 1 0 -8.166168 1.697489 -1.603844 50 1 0 -5.803887 -0.028064 -2.532890 51 1 0 -6.673622 1.125253 -3.535259 52 1 0 -6.178095 3.735398 -2.993296 53 1 0 -3.971758 1.043075 -0.642288 54 1 0 -4.357737 5.060071 -1.828107 55 30 0 -2.053905 3.632359 0.156618 56 6 0 4.476532 4.574232 -0.942523 57 8 0 4.476205 3.641736 -1.748790 58 6 0 5.723375 4.974138 -0.172965 59 1 0 6.465418 5.362510 -0.878971 60 1 0 5.538493 5.731045 0.593705 61 1 0 6.150446 4.083520 0.297236 62 7 0 1.107557 6.720349 -2.894115 63 1 0 1.202157 6.034697 -3.630011 64 1 0 0.640788 7.592717 -3.110400 65 6 0 -1.348461 10.272214 0.415896 66 8 0 -2.293729 10.700156 1.083723 67 6 0 -0.655701 11.133799 -0.628529 68 1 0 -0.176635 11.982100 -0.127807 69 1 0 0.100118 10.594828 -1.206268 70 1 0 -1.408538 11.538925 -1.311672 71 7 0 0.823644 7.339753 2.275948 72 1 0 1.108461 7.231562 1.305869 73 1 0 1.491445 7.123986 3.004240 74 6 0 -4.269261 -4.844351 2.158496 75 8 0 -5.425111 -4.429084 2.233375 76 6 0 -3.904073 -6.299436 2.379922 77 1 0 -4.303886 -6.895882 1.552600 78 1 0 -2.826937 -6.472194 2.447324 79 1 0 -4.382989 -6.647390 3.299439 80 7 0 -3.990328 -3.013297 -0.652444 81 1 0 -3.493288 -3.887271 -0.549634 82 1 0 -4.463255 -2.825944 -1.526542 83 6 0 -7.719620 1.213808 0.780467 84 8 0 -8.547489 2.113822 0.629929 85 6 0 -7.164614 0.851188 2.146436 86 1 0 -7.975993 0.454844 2.766956 87 1 0 -6.356291 0.118945 2.097145 88 1 0 -6.800203 1.763333 2.629437 89 7 0 -9.098047 -1.193343 -1.482596 90 1 0 -8.870736 -1.213733 -0.498907 91 1 0 -9.758355 -1.862670 -1.853555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0690930 0.0265202 0.0229622 Leave Link 202 at Sun Jan 5 00:05:25 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7542.1474421934 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6824 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.48D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 485 GePol: Fraction of low-weight points (<1% of avg) = 7.11% GePol: Cavity surface area = 864.408 Ang**2 GePol: Cavity volume = 972.697 Ang**3 Leave Link 301 at Sun Jan 5 00:05:25 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26685 LenP2D= 82010. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:05:26 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:05:26 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= -0.014597 0.009413 -0.015226 Rot= 1.000000 -0.000019 0.000215 -0.000607 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.007189 -0.006332 -0.030293 Rot= 0.999999 -0.000781 -0.000519 -0.000406 Ang= -0.12 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.50D-01 Max alpha theta= 3.051 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 00:05:27 2025, MaxMem= 4026531840 cpu: 26.0 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139700928. Iteration 1 A*A^-1 deviation from unit magnitude is 1.38D-14 for 2246. Iteration 1 A*A^-1 deviation from orthogonality is 4.59D-15 for 6197 555. Iteration 1 A^-1*A deviation from unit magnitude is 1.29D-14 for 834. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-14 for 6479 6452. E= -3298.65151320373 DIIS: error= 3.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.65151320373 IErMin= 1 ErrMin= 3.59D-03 ErrMax= 3.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.967 Goal= None Shift= 0.000 GapD= 85.967 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.89D-04 MaxDP=2.38D-02 OVMax= 3.40D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.89D-04 CP: 1.00D+00 E= -3298.68745170443 Delta-E= -0.035938500696 Rises=F Damp=F DIIS: error= 5.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68745170443 IErMin= 2 ErrMin= 5.03D-04 ErrMax= 5.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-04 BMatP= 2.12D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.03D-03 Coeff-Com: -0.642D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.639D-01 0.106D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.36D-05 MaxDP=3.96D-03 DE=-3.59D-02 OVMax= 5.42D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.77D-05 CP: 9.99D-01 1.08D+00 E= -3298.68768794901 Delta-E= -0.000236244585 Rises=F Damp=F DIIS: error= 7.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68768794901 IErMin= 2 ErrMin= 5.03D-04 ErrMax= 7.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-04 BMatP= 3.09D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.82D-03 Coeff-Com: -0.425D-01 0.585D+00 0.458D+00 Coeff-En: 0.000D+00 0.141D+00 0.859D+00 Coeff: -0.421D-01 0.581D+00 0.461D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=3.50D-03 DE=-2.36D-04 OVMax= 5.24D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.62D-05 CP: 1.00D+00 1.09D+00 5.49D-01 E= -3298.68790946442 Delta-E= -0.000221515405 Rises=F Damp=F DIIS: error= 3.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68790946442 IErMin= 4 ErrMin= 3.03D-04 ErrMax= 3.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-05 BMatP= 3.09D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 Coeff-Com: -0.122D-01 0.154D+00 0.273D+00 0.585D+00 Coeff-En: 0.000D+00 0.000D+00 0.984D-01 0.902D+00 Coeff: -0.122D-01 0.154D+00 0.272D+00 0.586D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.04D-06 MaxDP=1.07D-03 DE=-2.22D-04 OVMax= 2.01D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.87D-06 CP: 9.99D-01 1.09D+00 6.49D-01 6.86D-01 E= -3298.68793725683 Delta-E= -0.000027792415 Rises=F Damp=F DIIS: error= 5.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68793725683 IErMin= 5 ErrMin= 5.62D-05 ErrMax= 5.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-06 BMatP= 3.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-02 0.394D-01 0.117D+00 0.332D+00 0.515D+00 Coeff: -0.350D-02 0.394D-01 0.117D+00 0.332D+00 0.515D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=2.44D-04 DE=-2.78D-05 OVMax= 4.50D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 9.99D-01 1.09D+00 6.52D-01 7.51D-01 6.69D-01 E= -3298.68794027963 Delta-E= -0.000003022800 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68794027963 IErMin= 6 ErrMin= 1.58D-05 ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 3.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-03-0.103D-01 0.677D-02 0.542D-01 0.246D+00 0.703D+00 Coeff: 0.482D-03-0.103D-01 0.677D-02 0.542D-01 0.246D+00 0.703D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.34D-07 MaxDP=8.44D-05 DE=-3.02D-06 OVMax= 1.02D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.32D-07 CP: 9.99D-01 1.09D+00 6.58D-01 7.60D-01 7.35D-01 CP: 7.37D-01 E= -3298.68794051992 Delta-E= -0.000000240283 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68794051992 IErMin= 7 ErrMin= 4.98D-06 ErrMax= 4.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 2.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-03-0.760D-02-0.211D-02 0.131D-01 0.108D+00 0.381D+00 Coeff-Com: 0.507D+00 Coeff: 0.427D-03-0.760D-02-0.211D-02 0.131D-01 0.108D+00 0.381D+00 Coeff: 0.507D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=2.25D-05 DE=-2.40D-07 OVMax= 3.81D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 9.99D-01 1.09D+00 6.58D-01 7.61D-01 7.39D-01 CP: 7.80D-01 6.78D-01 E= -3298.68794054526 Delta-E= -0.000000025344 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68794054526 IErMin= 8 ErrMin= 2.45D-06 ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 3.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-03-0.289D-02-0.191D-02 0.738D-03 0.293D-01 0.123D+00 Coeff-Com: 0.275D+00 0.576D+00 Coeff: 0.175D-03-0.289D-02-0.191D-02 0.738D-03 0.293D-01 0.123D+00 Coeff: 0.275D+00 0.576D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.76D-08 MaxDP=1.31D-05 DE=-2.53D-08 OVMax= 1.64D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.86D-08 CP: 9.99D-01 1.09D+00 6.58D-01 7.62D-01 7.44D-01 CP: 7.83D-01 7.38D-01 7.54D-01 E= -3298.68794054721 Delta-E= -0.000000001948 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68794054721 IErMin= 9 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-10 BMatP= 3.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-04-0.282D-03-0.758D-03-0.210D-02-0.322D-02 0.798D-03 Coeff-Com: 0.723D-01 0.363D+00 0.570D+00 Coeff: 0.250D-04-0.282D-03-0.758D-03-0.210D-02-0.322D-02 0.798D-03 Coeff: 0.723D-01 0.363D+00 0.570D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.57D-08 MaxDP=4.54D-06 DE=-1.95D-09 OVMax= 5.34D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 9.99D-01 1.09D+00 6.58D-01 7.62D-01 7.44D-01 CP: 7.88D-01 7.55D-01 8.54D-01 6.80D-01 E= -3298.68794054788 Delta-E= -0.000000000669 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68794054788 IErMin=10 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-11 BMatP= 7.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-05 0.123D-03-0.170D-03-0.983D-03-0.387D-02-0.995D-02 Coeff-Com: 0.898D-02 0.113D+00 0.253D+00 0.641D+00 Coeff: -0.341D-05 0.123D-03-0.170D-03-0.983D-03-0.387D-02-0.995D-02 Coeff: 0.898D-02 0.113D+00 0.253D+00 0.641D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.95D-09 MaxDP=6.64D-07 DE=-6.69D-10 OVMax= 9.50D-07 Error on total polarization charges = 0.01292 SCF Done: E(RB3LYP) = -3298.68794055 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0283 KE= 3.207765695218D+03 PE=-2.285332139791D+04 EE= 8.804720319946D+03 Leave Link 502 at Sun Jan 5 00:06:43 2025, MaxMem= 4026531840 cpu: 1685.5 elap: 75.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:06:43 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= 42778 NPrTT= 267116 LenC2= 26685 LenP2D= 82010. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 310 Leave Link 701 at Sun Jan 5 00:06:46 2025, MaxMem= 4026531840 cpu: 70.6 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:06:46 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:06:58 2025, MaxMem= 4026531840 cpu: 298.3 elap: 12.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.23439983D+00-9.23553159D+00-2.04246744D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000503745 -0.000410511 0.000028271 2 6 0.000956795 0.000580108 -0.000057426 3 6 -0.004070958 -0.000891258 0.001330053 4 8 0.002132163 0.000348417 -0.000145209 5 6 0.000063656 -0.000496426 -0.000431063 6 16 -0.000152361 0.000741547 -0.000262945 7 1 0.000015978 -0.000099038 0.000132258 8 1 0.000008242 -0.000242733 -0.000033013 9 1 0.000086003 0.000069574 0.000123591 10 1 0.000098661 0.000146085 0.000056167 11 7 -0.000940024 0.000099727 -0.000451147 12 6 0.000151128 -0.000507566 -0.000897938 13 6 -0.000374713 0.000098280 -0.000279473 14 8 0.000498087 -0.000230087 0.000077094 15 6 0.000914305 0.000122983 0.000106226 16 16 -0.000391403 0.001193002 -0.000043506 17 1 -0.000742521 -0.000532531 0.000302370 18 1 0.000175525 0.000177825 -0.000444785 19 1 0.000140496 0.000074766 -0.000146357 20 1 -0.000414003 0.000885897 0.000172859 21 7 -0.000023605 0.000023371 0.000201896 22 6 0.000497848 -0.000022929 -0.000201986 23 6 -0.001759372 -0.000843423 0.000458219 24 8 0.001287186 0.000025053 0.000367146 25 6 -0.000065476 0.000040104 0.000031582 26 6 -0.000494597 -0.000091663 -0.000425377 27 7 0.000727782 0.000045597 0.000176871 28 6 0.000083342 0.000030622 0.000229366 29 6 -0.001067278 0.000126163 -0.000430407 30 7 0.000906359 -0.000198707 -0.000124315 31 1 0.000029259 -0.000062698 -0.000030575 32 1 0.000003166 0.000062249 -0.000005357 33 1 -0.000076106 0.000057089 0.000005107 34 1 0.000093542 0.000022428 0.000143856 35 1 0.000123534 -0.000036764 0.000059572 36 1 0.000127522 0.000034360 0.000021130 37 1 0.000094028 0.000006966 0.000045783 38 7 0.000864153 0.001797868 0.001118092 39 6 0.000517280 -0.000970012 0.000149277 40 6 -0.001953669 0.001495549 0.000447074 41 8 0.000688169 -0.000441506 -0.000054851 42 6 0.000198142 -0.000199030 0.000488387 43 6 -0.000491939 0.000520372 -0.000255352 44 7 0.000555125 -0.000282400 -0.000522805 45 6 -0.000262076 0.000296331 0.000386918 46 6 -0.000991522 0.000373159 0.001352239 47 7 0.001590075 -0.000632387 -0.001063891 48 1 -0.000706357 -0.000355060 -0.000798740 49 1 -0.000232937 -0.000203524 -0.000118649 50 1 0.000192320 -0.000123202 0.000047715 51 1 0.000038255 -0.000028065 -0.000021774 52 1 0.000114936 -0.000022278 -0.000184128 53 1 0.000261238 -0.000071912 -0.000252940 54 1 0.000051316 -0.000081392 -0.000162037 55 30 -0.001154093 -0.000993733 0.000869652 56 6 -0.000278137 0.000494177 0.000299815 57 8 -0.000021625 0.000116134 0.000076747 58 6 -0.000067262 -0.000131035 -0.000128251 59 1 0.000031514 -0.000048703 0.000027697 60 1 0.000003130 0.000081218 0.000027400 61 1 -0.000021832 0.000026061 0.000017443 62 7 0.000785708 0.000587795 -0.000137081 63 1 0.000054661 0.000240249 0.000109645 64 1 -0.000023900 0.000048235 -0.000055793 65 6 0.000350652 -0.000586083 0.000393576 66 8 0.000066304 0.000280111 -0.000011232 67 6 -0.000137696 -0.000076906 0.000145376 68 1 -0.000050672 0.000023301 -0.000005253 69 1 0.000040070 0.000060437 -0.000063979 70 1 0.000026208 -0.000078206 0.000007360 71 7 0.000624955 -0.000737246 -0.000042574 72 1 -0.000095964 -0.000176667 -0.000168142 73 1 0.000099742 0.000106311 -0.000169668 74 6 0.000139881 0.000108370 0.000143246 75 8 0.000050652 -0.000223683 -0.000038601 76 6 -0.000129857 0.000133683 -0.000021489 77 1 -0.000017991 -0.000018262 0.000026105 78 1 0.000025880 -0.000047145 -0.000037498 79 1 0.000001647 0.000029595 -0.000020217 80 7 0.000114294 0.000635394 -0.000023691 81 1 0.000171621 0.000143025 -0.000113210 82 1 -0.000207479 0.000197333 -0.000073586 83 6 -0.001935725 -0.002472353 -0.000538935 84 8 0.000709385 0.001051813 0.000255594 85 6 0.000548196 0.001113608 -0.000304712 86 1 0.000122548 -0.000170774 -0.000182090 87 1 0.000269195 -0.000399749 -0.000075086 88 1 -0.000005070 -0.000149126 0.000122823 89 7 0.000217441 -0.000305958 -0.000315808 90 1 0.000037618 -0.000141136 -0.000176480 91 1 0.000077559 -0.000138477 -0.000032173 ------------------------------------------------------------------- Cartesian Forces: Max 0.004070958 RMS 0.000570415 Leave Link 716 at Sun Jan 5 00:06:59 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 0.007817789 RMS 0.000881522 Search for a local minimum. Step number 36 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .88152D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 32 31 35 34 36 DE= -4.40D-04 DEPred=-1.05D-03 R= 4.21D-01 Trust test= 4.21D-01 RLast= 4.70D-01 DXMaxT set to 1.41D-01 ITU= 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 ITU= 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00248 0.00316 0.00382 0.00397 Eigenvalues --- 0.00420 0.00435 0.00475 0.00481 0.00494 Eigenvalues --- 0.00518 0.00536 0.00621 0.00660 0.00660 Eigenvalues --- 0.00666 0.00733 0.00903 0.01044 0.01082 Eigenvalues --- 0.01191 0.01246 0.01274 0.01367 0.01398 Eigenvalues --- 0.01418 0.01423 0.01434 0.01459 0.01482 Eigenvalues --- 0.01533 0.01589 0.01767 0.01827 0.01977 Eigenvalues --- 0.02065 0.02099 0.02129 0.02150 0.02166 Eigenvalues --- 0.02225 0.02232 0.02284 0.02337 0.02353 Eigenvalues --- 0.02392 0.02416 0.02437 0.02476 0.02485 Eigenvalues --- 0.02507 0.02541 0.02550 0.02553 0.02621 Eigenvalues --- 0.02937 0.03231 0.03467 0.03568 0.04014 Eigenvalues --- 0.04081 0.04156 0.04420 0.04509 0.04769 Eigenvalues --- 0.04863 0.04967 0.05146 0.05203 0.05364 Eigenvalues --- 0.05430 0.05510 0.05876 0.05944 0.06084 Eigenvalues --- 0.06305 0.06429 0.06575 0.06671 0.06771 Eigenvalues --- 0.06900 0.06918 0.06955 0.06963 0.06976 Eigenvalues --- 0.07163 0.07570 0.07583 0.07588 0.07658 Eigenvalues --- 0.09511 0.09684 0.09986 0.10449 0.11114 Eigenvalues --- 0.11500 0.11690 0.12017 0.12254 0.12883 Eigenvalues --- 0.13077 0.13442 0.13834 0.14689 0.14792 Eigenvalues --- 0.15105 0.15496 0.15650 0.15793 0.15828 Eigenvalues --- 0.15920 0.15937 0.15969 0.15976 0.15990 Eigenvalues --- 0.15996 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16007 0.16008 0.16014 0.16019 Eigenvalues --- 0.16030 0.16038 0.16136 0.16195 0.16575 Eigenvalues --- 0.17204 0.17452 0.17751 0.18072 0.18223 Eigenvalues --- 0.19038 0.19222 0.20015 0.20730 0.21087 Eigenvalues --- 0.21759 0.21874 0.22045 0.22051 0.22112 Eigenvalues --- 0.22745 0.22799 0.23199 0.23464 0.23571 Eigenvalues --- 0.23709 0.23910 0.24322 0.24572 0.24828 Eigenvalues --- 0.24941 0.24957 0.24988 0.24991 0.25000 Eigenvalues --- 0.25024 0.25061 0.25134 0.25172 0.25267 Eigenvalues --- 0.25352 0.25684 0.25999 0.27604 0.28885 Eigenvalues --- 0.28978 0.29217 0.29301 0.29448 0.29542 Eigenvalues --- 0.30055 0.31140 0.31180 0.31531 0.31550 Eigenvalues --- 0.31562 0.31887 0.31981 0.33049 0.33280 Eigenvalues --- 0.33391 0.33809 0.34615 0.34702 0.34760 Eigenvalues --- 0.34803 0.34809 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34816 0.34824 0.35004 Eigenvalues --- 0.35532 0.35831 0.35928 0.35971 0.35986 Eigenvalues --- 0.36005 0.36029 0.36031 0.36041 0.36062 Eigenvalues --- 0.36092 0.36105 0.36112 0.36141 0.36358 Eigenvalues --- 0.36415 0.36464 0.37497 0.41585 0.43129 Eigenvalues --- 0.44761 0.45485 0.45950 0.45966 0.45969 Eigenvalues --- 0.45972 0.45973 0.45976 0.46004 0.46158 Eigenvalues --- 0.47847 0.48193 0.50344 0.51235 0.51297 Eigenvalues --- 0.51362 0.51476 0.51586 0.52968 0.53660 Eigenvalues --- 0.54059 0.54291 0.54569 0.55093 0.55380 Eigenvalues --- 0.55979 0.56111 0.56594 0.57305 0.58335 Eigenvalues --- 0.58573 0.63475 0.91488 0.91535 0.91594 Eigenvalues --- 0.92974 0.96911 0.97393 0.97577 0.98025 Eigenvalues --- 1.73647 2.74233 RFO step: Lambda=-6.69488323D-04 EMin= 9.02544052D-04 Quartic linear search produced a step of -0.35825. Iteration 1 RMS(Cart)= 0.05965403 RMS(Int)= 0.00078709 Iteration 2 RMS(Cart)= 0.00148704 RMS(Int)= 0.00003066 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00003066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003066 ITry= 1 IFail=0 DXMaxC= 3.27D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75487 0.00039 -0.00029 0.00047 0.00019 2.75506 R2 1.91118 0.00002 -0.00036 0.00044 0.00008 1.91126 R3 2.57681 -0.00063 -0.00077 -0.00040 -0.00117 2.57564 R4 2.89486 0.00054 0.00038 -0.00184 -0.00146 2.89340 R5 2.91956 -0.00046 0.00071 -0.00054 0.00018 2.91974 R6 2.06352 0.00014 0.00010 0.00030 0.00040 2.06392 R7 2.35184 -0.00019 -0.00038 0.00057 0.00019 2.35203 R8 2.53176 0.00003 -0.00022 -0.00110 -0.00132 2.53044 R9 3.49839 0.00100 0.00004 -0.00071 -0.00067 3.49772 R10 2.06676 0.00003 0.00030 -0.00039 -0.00009 2.06667 R11 2.06615 0.00009 0.00036 0.00001 0.00038 2.06653 R12 4.40374 -0.00059 -0.00334 0.00676 0.00341 4.40716 R13 2.76545 -0.00126 -0.00061 -0.00220 -0.00282 2.76263 R14 1.92249 -0.00056 -0.00097 0.00219 0.00122 1.92371 R15 2.57370 -0.00052 0.00003 -0.00119 -0.00116 2.57254 R16 2.91476 0.00022 0.00078 0.00053 0.00130 2.91606 R17 2.91984 -0.00262 -0.00245 0.00300 0.00055 2.92039 R18 2.06079 -0.00026 -0.00033 0.00005 -0.00028 2.06051 R19 2.32798 -0.00009 0.00001 -0.00005 -0.00004 2.32794 R20 2.55947 0.00091 -0.00054 0.00034 -0.00020 2.55926 R21 3.50151 0.00017 0.00017 -0.00002 0.00015 3.50166 R22 2.06856 0.00001 0.00014 -0.00025 -0.00012 2.06844 R23 2.06407 -0.00068 -0.00061 0.00045 -0.00017 2.06390 R24 4.40251 -0.00088 0.00238 0.00061 0.00299 4.40549 R25 2.74905 0.00007 -0.00030 0.00020 -0.00010 2.74895 R26 1.91172 0.00004 -0.00001 0.00005 0.00005 1.91176 R27 2.58761 -0.00001 -0.00015 -0.00030 -0.00045 2.58717 R28 2.91216 -0.00029 0.00043 0.00034 0.00077 2.91293 R29 2.93573 -0.00023 -0.00004 0.00040 0.00036 2.93609 R30 2.06729 0.00002 0.00014 -0.00007 0.00007 2.06736 R31 2.33808 -0.00071 0.00003 -0.00022 -0.00019 2.33789 R32 2.54082 -0.00042 -0.00041 -0.00052 -0.00093 2.53989 R33 2.82342 -0.00028 0.00007 0.00018 0.00025 2.82367 R34 2.07352 -0.00005 -0.00003 0.00003 -0.00001 2.07351 R35 2.06965 -0.00007 -0.00005 0.00012 0.00006 2.06971 R36 2.61741 -0.00039 -0.00018 0.00027 0.00009 2.61749 R37 2.59210 0.00038 -0.00003 -0.00020 -0.00023 2.59187 R38 2.55257 -0.00030 -0.00012 0.00025 0.00014 2.55271 R39 1.91292 0.00002 -0.00004 -0.00000 -0.00004 1.91288 R40 2.61291 -0.00008 0.00019 -0.00049 -0.00029 2.61262 R41 2.04104 0.00003 0.00003 -0.00001 0.00003 2.04107 R42 2.50543 0.00008 -0.00030 0.00045 0.00014 2.50557 R43 2.04026 0.00000 0.00002 -0.00004 -0.00002 2.04024 R44 4.01834 0.00004 0.00068 -0.00295 -0.00227 4.01607 R45 2.74541 -0.00054 0.00073 -0.00084 -0.00011 2.74530 R46 1.92860 -0.00046 -0.00004 0.00035 0.00031 1.92891 R47 2.59070 -0.00104 0.00026 -0.00072 -0.00045 2.59024 R48 2.91648 0.00032 0.00029 0.00063 0.00092 2.91740 R49 2.92941 0.00036 -0.00037 0.00104 0.00068 2.93008 R50 2.06965 -0.00006 0.00029 -0.00038 -0.00009 2.06956 R51 2.32836 -0.00011 0.00006 -0.00017 -0.00011 2.32824 R52 2.55122 -0.00006 -0.00041 0.00017 -0.00024 2.55098 R53 2.82349 0.00067 -0.00029 0.00076 0.00047 2.82396 R54 2.07045 0.00020 0.00023 0.00010 0.00033 2.07079 R55 2.06579 0.00001 0.00010 -0.00023 -0.00014 2.06565 R56 2.61847 -0.00034 -0.00046 0.00030 -0.00015 2.61832 R57 2.59159 0.00109 0.00005 0.00019 0.00024 2.59183 R58 2.55467 -0.00043 0.00018 -0.00024 -0.00006 2.55461 R59 1.91268 0.00003 -0.00003 0.00004 0.00001 1.91269 R60 2.61281 0.00071 0.00003 -0.00019 -0.00017 2.61264 R61 2.03898 0.00003 -0.00001 -0.00000 -0.00001 2.03898 R62 2.50723 -0.00009 0.00006 0.00018 0.00023 2.50746 R63 2.04028 -0.00006 -0.00006 -0.00001 -0.00007 2.04021 R64 4.03434 0.00012 0.00199 -0.00296 -0.00097 4.03336 R65 2.32952 -0.00014 0.00002 0.00001 0.00003 2.32955 R66 2.87012 -0.00008 0.00021 -0.00052 -0.00032 2.86980 R67 2.07001 -0.00002 0.00007 -0.00026 -0.00019 2.06982 R68 2.06566 0.00008 0.00012 0.00005 0.00017 2.06583 R69 2.06723 -0.00002 -0.00014 0.00033 0.00019 2.06742 R70 1.90910 -0.00024 -0.00027 0.00016 -0.00010 1.90900 R71 1.91383 0.00006 0.00009 0.00012 0.00021 1.91405 R72 2.33185 0.00004 -0.00008 0.00046 0.00038 2.33223 R73 2.87404 -0.00014 -0.00039 0.00034 -0.00005 2.87400 R74 2.06996 -0.00001 0.00006 -0.00023 -0.00017 2.06978 R75 2.06624 0.00004 -0.00002 0.00020 0.00018 2.06641 R76 2.06800 -0.00005 -0.00011 0.00028 0.00016 2.06816 R77 1.92147 0.00015 -0.00004 -0.00153 -0.00158 1.91989 R78 1.91126 -0.00008 -0.00006 -0.00038 -0.00044 1.91082 R79 2.32524 -0.00012 0.00007 -0.00017 -0.00009 2.32515 R80 2.86570 -0.00014 -0.00017 -0.00023 -0.00039 2.86531 R81 2.07014 -0.00000 0.00007 -0.00020 -0.00013 2.07001 R82 2.06544 0.00002 -0.00001 0.00011 0.00010 2.06554 R83 2.06659 -0.00002 -0.00007 0.00019 0.00012 2.06671 R84 1.90988 -0.00005 -0.00001 -0.00001 -0.00002 1.90986 R85 1.91116 0.00020 0.00017 0.00007 0.00024 1.91140 R86 2.32832 0.00026 0.00008 0.00014 0.00021 2.32853 R87 2.86927 -0.00017 -0.00006 -0.00049 -0.00055 2.86872 R88 2.07050 -0.00013 -0.00017 -0.00004 -0.00021 2.07028 R89 2.06318 0.00047 0.00014 0.00009 0.00022 2.06340 R90 2.06845 -0.00007 0.00004 -0.00000 0.00004 2.06849 R91 1.90828 -0.00016 -0.00012 -0.00013 -0.00025 1.90803 R92 1.91004 0.00005 0.00003 0.00006 0.00009 1.91012 A1 2.04828 -0.00015 -0.00059 0.00019 -0.00043 2.04786 A2 2.13877 0.00040 0.00210 -0.00333 -0.00127 2.13750 A3 2.09568 -0.00026 -0.00175 0.00279 0.00100 2.09669 A4 1.87079 -0.00043 0.00155 -0.00178 -0.00023 1.87056 A5 1.94375 -0.00014 -0.00165 -0.00046 -0.00212 1.94163 A6 1.86233 0.00013 -0.00118 0.00684 0.00567 1.86799 A7 1.94656 -0.00036 -0.00239 -0.00206 -0.00445 1.94211 A8 1.93483 0.00077 0.00283 -0.00130 0.00152 1.93635 A9 1.90386 0.00005 0.00091 -0.00088 0.00003 1.90389 A10 2.09961 -0.00124 -0.00125 -0.00243 -0.00366 2.09595 A11 2.04267 0.00124 0.00240 0.00072 0.00314 2.04581 A12 2.14090 0.00000 -0.00133 0.00172 0.00041 2.14131 A13 1.95829 0.00339 0.00356 -0.00225 0.00131 1.95960 A14 1.86895 0.00022 0.00002 0.00040 0.00043 1.86938 A15 1.90986 -0.00207 -0.00232 -0.00060 -0.00292 1.90694 A16 1.90846 -0.00154 0.00102 0.00156 0.00259 1.91105 A17 1.93023 -0.00036 -0.00054 -0.00074 -0.00129 1.92894 A18 1.88570 0.00028 -0.00195 0.00185 -0.00010 1.88560 A19 1.83738 -0.00562 -0.00686 0.00512 -0.00174 1.83563 A20 2.04692 -0.00081 -0.00371 0.00223 -0.00114 2.04578 A21 2.14922 0.00036 -0.00005 -0.00009 0.00021 2.14942 A22 2.08143 0.00045 -0.00044 0.00258 0.00249 2.08391 A23 1.94333 0.00107 0.00097 0.00293 0.00390 1.94724 A24 1.89680 -0.00067 -0.00242 -0.00350 -0.00593 1.89087 A25 1.86498 -0.00051 -0.00215 -0.00020 -0.00236 1.86262 A26 1.98911 -0.00162 -0.00053 0.00178 0.00126 1.99037 A27 1.83996 0.00073 0.00150 -0.00006 0.00144 1.84140 A28 1.92539 0.00113 0.00270 -0.00095 0.00175 1.92713 A29 2.11237 0.00111 0.00120 -0.00059 0.00061 2.11298 A30 2.02200 -0.00097 0.00005 0.00011 0.00016 2.02216 A31 2.14873 -0.00014 -0.00122 0.00053 -0.00069 2.14803 A32 2.00602 0.00186 0.00008 0.00663 0.00671 2.01273 A33 1.87172 0.00110 0.00105 -0.00278 -0.00173 1.86999 A34 1.90389 -0.00258 -0.00420 0.00152 -0.00269 1.90120 A35 1.91154 -0.00118 0.00136 -0.00367 -0.00231 1.90923 A36 1.88986 0.00061 0.00359 -0.00172 0.00186 1.89172 A37 1.87692 0.00008 -0.00215 -0.00033 -0.00247 1.87445 A38 1.73155 -0.00782 -0.00364 0.00333 -0.00031 1.73124 A39 2.07526 0.00004 0.00035 0.00045 0.00080 2.07607 A40 2.10506 0.00000 0.00013 0.00010 0.00025 2.10531 A41 2.08311 -0.00005 0.00039 -0.00067 -0.00028 2.08283 A42 1.96977 0.00097 0.00138 0.00102 0.00240 1.97217 A43 1.89915 0.00009 0.00054 0.00016 0.00070 1.89985 A44 1.89811 -0.00008 -0.00115 0.00027 -0.00088 1.89723 A45 1.94351 -0.00047 0.00017 0.00040 0.00058 1.94409 A46 1.83425 -0.00050 -0.00081 -0.00148 -0.00230 1.83195 A47 1.91760 -0.00004 -0.00026 -0.00045 -0.00071 1.91688 A48 2.09374 -0.00169 -0.00106 -0.00064 -0.00170 2.09203 A49 2.02987 0.00189 0.00100 0.00125 0.00225 2.03212 A50 2.15887 -0.00022 -0.00049 -0.00088 -0.00137 2.15751 A51 2.00335 -0.00150 -0.00047 0.00138 0.00091 2.00426 A52 1.87289 -0.00020 0.00026 -0.00063 -0.00037 1.87252 A53 1.90552 0.00113 0.00028 -0.00015 0.00013 1.90566 A54 1.92045 0.00097 0.00065 0.00028 0.00093 1.92137 A55 1.88782 -0.00012 -0.00047 -0.00107 -0.00154 1.88628 A56 1.86948 -0.00020 -0.00023 0.00013 -0.00010 1.86937 A57 2.16255 -0.00037 -0.00070 0.00172 0.00102 2.16356 A58 2.29122 0.00022 0.00075 -0.00156 -0.00081 2.29041 A59 1.82936 0.00015 -0.00003 -0.00015 -0.00017 1.82918 A60 1.89533 -0.00005 0.00010 0.00008 0.00019 1.89552 A61 2.20596 -0.00001 -0.00008 0.00006 -0.00001 2.20595 A62 2.18180 0.00007 0.00001 -0.00015 -0.00014 2.18167 A63 1.91885 -0.00021 -0.00015 0.00033 0.00017 1.91902 A64 2.24471 0.00014 0.00042 -0.00073 -0.00031 2.24440 A65 2.11960 0.00007 -0.00027 0.00042 0.00015 2.11975 A66 1.92669 0.00020 -0.00003 -0.00031 -0.00036 1.92633 A67 2.15826 -0.00010 -0.00006 0.00030 0.00023 2.15849 A68 2.19822 -0.00010 0.00009 0.00006 0.00015 2.19836 A69 1.85450 -0.00008 0.00006 0.00011 0.00017 1.85467 A70 2.20984 0.00128 -0.00149 0.00478 0.00331 2.21315 A71 2.20233 -0.00117 0.00237 -0.00586 -0.00348 2.19885 A72 2.06078 -0.00166 -0.00321 0.00197 -0.00116 2.05961 A73 2.11721 0.00204 0.00053 -0.00040 0.00022 2.11742 A74 2.06129 -0.00028 -0.00167 0.00243 0.00085 2.06214 A75 1.98935 0.00050 0.00061 0.00288 0.00349 1.99285 A76 1.95230 -0.00088 -0.00004 0.00011 0.00007 1.95237 A77 1.85235 0.00052 -0.00046 -0.00148 -0.00194 1.85042 A78 1.90422 0.00019 0.00023 0.00085 0.00107 1.90529 A79 1.84961 -0.00050 -0.00129 -0.00075 -0.00203 1.84758 A80 1.91148 0.00021 0.00088 -0.00194 -0.00106 1.91042 A81 2.10299 -0.00055 -0.00020 0.00017 -0.00005 2.10294 A82 2.02092 0.00095 0.00086 0.00104 0.00188 2.02280 A83 2.15876 -0.00038 -0.00048 -0.00090 -0.00140 2.15736 A84 1.98599 0.00117 0.00050 0.00127 0.00177 1.98776 A85 1.89557 -0.00042 0.00070 0.00004 0.00074 1.89631 A86 1.88024 -0.00016 -0.00048 -0.00077 -0.00124 1.87899 A87 1.88943 0.00015 -0.00039 0.00091 0.00052 1.88995 A88 1.94292 -0.00093 -0.00034 -0.00094 -0.00128 1.94164 A89 1.86555 0.00014 0.00001 -0.00061 -0.00060 1.86496 A90 2.17090 -0.00152 0.00114 -0.00086 0.00028 2.17119 A91 2.28326 0.00173 -0.00097 0.00090 -0.00006 2.28319 A92 1.82859 -0.00020 -0.00009 -0.00008 -0.00016 1.82843 A93 1.89599 0.00032 -0.00006 0.00030 0.00023 1.89622 A94 2.20194 -0.00016 0.00024 -0.00047 -0.00024 2.20171 A95 2.18519 -0.00016 -0.00017 0.00023 0.00005 2.18525 A96 1.92025 -0.00024 0.00040 -0.00024 0.00013 1.92038 A97 2.23269 0.00016 -0.00043 0.00082 0.00040 2.23308 A98 2.12995 0.00009 0.00006 -0.00050 -0.00043 2.12952 A99 1.92534 0.00038 0.00034 -0.00038 -0.00006 1.92528 A100 2.15851 -0.00025 -0.00072 0.00071 0.00000 2.15851 A101 2.19930 -0.00013 0.00038 -0.00031 0.00009 2.19939 A102 1.85449 -0.00026 -0.00055 0.00050 -0.00004 1.85445 A103 2.20361 0.00202 -0.00109 0.00310 0.00207 2.20568 A104 2.22159 -0.00177 0.00064 -0.00284 -0.00214 2.21945 A105 2.15609 -0.00442 0.00334 -0.01689 -0.01354 2.14255 A106 1.96411 0.00134 -0.00067 0.00216 0.00149 1.96561 A107 1.82052 0.00086 -0.00113 0.00508 0.00395 1.82447 A108 1.83313 0.00106 -0.00045 0.00660 0.00614 1.83928 A109 1.96966 0.00167 -0.00066 0.00481 0.00413 1.97379 A110 1.65837 0.00089 -0.00178 0.00339 0.00160 1.65997 A111 2.13729 -0.00008 0.00060 -0.00152 -0.00091 2.13638 A112 2.01545 0.00012 0.00009 0.00051 0.00060 2.01605 A113 2.13033 -0.00003 -0.00069 0.00101 0.00032 2.13065 A114 1.89959 0.00006 -0.00003 0.00042 0.00039 1.89998 A115 1.98106 0.00001 0.00064 -0.00036 0.00027 1.98133 A116 1.90066 -0.00001 -0.00011 -0.00010 -0.00021 1.90046 A117 1.89771 -0.00002 -0.00044 0.00078 0.00033 1.89804 A118 1.87677 -0.00003 -0.00018 -0.00022 -0.00040 1.87637 A119 1.90531 -0.00001 0.00009 -0.00051 -0.00042 1.90489 A120 2.12706 0.00005 0.00071 -0.00171 -0.00096 2.12609 A121 2.08731 0.00002 -0.00000 0.00062 0.00066 2.08797 A122 2.06259 -0.00006 0.00024 -0.00078 -0.00050 2.06208 A123 2.15150 0.00031 -0.00002 0.00202 0.00201 2.15351 A124 2.00911 -0.00002 0.00045 -0.00138 -0.00093 2.00819 A125 2.12249 -0.00029 -0.00051 -0.00054 -0.00104 2.12144 A126 1.90077 -0.00001 0.00001 -0.00036 -0.00034 1.90043 A127 1.98065 0.00014 0.00078 -0.00033 0.00045 1.98109 A128 1.90187 -0.00006 -0.00038 0.00044 0.00007 1.90193 A129 1.89754 -0.00003 -0.00026 0.00067 0.00040 1.89794 A130 1.87500 0.00001 -0.00017 -0.00013 -0.00029 1.87471 A131 1.90517 -0.00006 -0.00003 -0.00029 -0.00032 1.90485 A132 2.14638 -0.00022 -0.00153 -0.00047 -0.00202 2.14437 A133 2.06563 0.00027 0.00075 0.00096 0.00170 2.06733 A134 2.07071 -0.00005 0.00087 -0.00027 0.00058 2.07129 A135 2.11488 0.00014 0.00008 0.00033 0.00041 2.11529 A136 2.02540 0.00015 0.00072 -0.00080 -0.00008 2.02533 A137 2.14261 -0.00029 -0.00082 0.00050 -0.00032 2.14229 A138 1.90103 0.00001 -0.00004 0.00019 0.00015 1.90118 A139 1.98012 0.00007 0.00052 -0.00024 0.00028 1.98041 A140 1.89928 -0.00006 -0.00029 -0.00004 -0.00033 1.89896 A141 1.89673 -0.00003 -0.00020 0.00058 0.00038 1.89711 A142 1.87752 -0.00001 -0.00019 -0.00018 -0.00037 1.87715 A143 1.90650 0.00001 0.00016 -0.00032 -0.00015 1.90635 A144 2.11278 0.00022 0.00043 0.00022 0.00065 2.11343 A145 2.08868 -0.00031 -0.00054 -0.00013 -0.00067 2.08801 A146 2.06928 0.00011 0.00006 0.00045 0.00051 2.06979 A147 2.13980 0.00126 0.00082 0.00085 0.00163 2.14143 A148 2.01304 -0.00141 0.00016 -0.00048 -0.00035 2.01269 A149 2.12938 0.00018 -0.00066 0.00020 -0.00049 2.12888 A150 1.90203 -0.00012 -0.00047 -0.00041 -0.00088 1.90115 A151 1.97163 -0.00017 0.00111 -0.00137 -0.00026 1.97137 A152 1.89616 0.00036 -0.00014 0.00086 0.00073 1.89689 A153 1.90840 -0.00007 0.00029 -0.00015 0.00014 1.90854 A154 1.87348 0.00002 -0.00034 0.00048 0.00014 1.87362 A155 1.90958 -0.00001 -0.00052 0.00067 0.00015 1.90973 A156 2.11319 0.00007 -0.00042 0.00046 0.00000 2.11320 A157 2.08548 -0.00002 0.00004 0.00015 0.00015 2.08563 A158 2.08426 -0.00005 0.00045 -0.00034 0.00007 2.08433 D1 0.68649 -0.00046 0.01213 -0.03191 -0.01979 0.66670 D2 -1.44708 0.00035 0.01507 -0.02792 -0.01286 -1.45993 D3 2.76015 0.00029 0.01561 -0.03079 -0.01518 2.74497 D4 -2.48721 -0.00058 0.00545 -0.04434 -0.03889 -2.52610 D5 1.66241 0.00023 0.00839 -0.04035 -0.03196 1.63045 D6 -0.41355 0.00017 0.00893 -0.04322 -0.03428 -0.44783 D7 0.00745 0.00005 0.00203 0.00651 0.00855 0.01599 D8 3.13335 0.00011 0.00213 0.00724 0.00937 -3.14046 D9 3.11609 -0.00007 -0.00479 -0.00630 -0.01110 3.10499 D10 -0.04120 -0.00001 -0.00469 -0.00557 -0.01027 -0.05147 D11 -0.96325 0.00126 0.03321 0.00595 0.03914 -0.92411 D12 2.18196 -0.00007 0.01996 -0.00010 0.01986 2.20183 D13 1.16855 0.00058 0.03072 0.00295 0.03366 1.20222 D14 -1.96942 -0.00074 0.01747 -0.00310 0.01438 -1.95503 D15 -2.98944 0.00094 0.03220 -0.00051 0.03169 -2.95775 D16 0.15577 -0.00039 0.01895 -0.00656 0.01241 0.16818 D17 -2.97660 0.00021 -0.00500 -0.01115 -0.01614 -2.99274 D18 -0.88248 0.00046 -0.00159 -0.01030 -0.01189 -0.89438 D19 1.15728 -0.00018 -0.00507 -0.00822 -0.01329 1.14398 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-0.89833 0.00048 0.00123 0.01192 0.01315 -0.88517 Item Value Threshold Converged? Maximum Force 0.007818 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.326701 0.001800 NO RMS Displacement 0.059602 0.001200 NO Predicted change in Energy=-5.252033D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:06:59 2025, MaxMem= 4026531840 cpu: 2.7 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.354686 5.329726 -0.655404 2 6 0 2.089997 5.095381 -1.341811 3 6 0 1.464101 6.465430 -1.616678 4 8 0 1.311262 7.279370 -0.687551 5 6 0 1.149336 4.208960 -0.495276 6 16 0 -0.355759 3.684478 -1.436287 7 1 0 3.382967 6.079384 0.022931 8 1 0 2.323638 4.578543 -2.275160 9 1 0 1.720826 3.324936 -0.198738 10 1 0 0.865182 4.748624 0.412411 11 7 0 -0.840799 9.011179 0.528191 12 6 0 -1.385936 8.029435 1.464258 13 6 0 -0.390692 7.716062 2.601135 14 8 0 -0.715808 7.840397 3.782828 15 6 0 -1.834694 6.788152 0.660455 16 16 0 -2.422093 5.355083 1.677744 17 1 0 -0.121778 8.690065 -0.116934 18 1 0 -2.242633 8.499374 1.948143 19 1 0 -2.637261 7.110932 -0.010209 20 1 0 -1.004035 6.450497 0.036896 21 7 0 -3.177464 -4.016563 1.812636 22 6 0 -3.414863 -2.584161 1.723405 23 6 0 -4.222832 -2.184373 0.473028 24 8 0 -4.919559 -1.162205 0.490603 25 6 0 -2.049419 -1.844689 1.776027 26 6 0 -2.142907 -0.353393 1.775788 27 7 0 -2.656238 0.389922 2.825801 28 6 0 -1.790813 0.574286 0.828894 29 6 0 -2.612010 1.697654 2.490187 30 7 0 -2.090679 1.846229 1.280177 31 1 0 -2.225448 -4.357749 1.785915 32 1 0 -4.035598 -2.277994 2.570629 33 1 0 -1.526465 -2.189344 2.676970 34 1 0 -1.442819 -2.147298 0.915782 35 1 0 -3.000736 0.027728 3.706021 36 1 0 -1.348491 0.410730 -0.142798 37 1 0 -2.956594 2.492876 3.134027 38 7 0 -7.325314 0.436147 -0.251564 39 6 0 -7.643703 0.754324 -1.632823 40 6 0 -8.603458 -0.248976 -2.307839 41 8 0 -8.823758 -0.185690 -3.518384 42 6 0 -6.367145 0.900345 -2.500712 43 6 0 -5.430666 1.963565 -2.025601 44 7 0 -5.504464 3.295753 -2.399229 45 6 0 -4.378068 1.904466 -1.148296 46 6 0 -4.526490 3.978042 -1.762424 47 7 0 -3.822622 3.160570 -0.989800 48 1 0 -6.564127 -0.220368 -0.074123 49 1 0 -8.178783 1.709535 -1.607347 50 1 0 -5.831266 -0.055498 -2.499396 51 1 0 -6.685336 1.083876 -3.530242 52 1 0 -6.172364 3.698856 -3.044112 53 1 0 -4.005903 1.043128 -0.615580 54 1 0 -4.361047 5.038238 -1.881659 55 30 0 -2.075209 3.638767 0.138644 56 6 0 4.452215 4.546898 -0.856154 57 8 0 4.452306 3.598857 -1.644108 58 6 0 5.685374 4.932350 -0.058034 59 1 0 6.463296 5.271942 -0.750272 60 1 0 5.500702 5.720243 0.676941 61 1 0 6.066509 4.044772 0.455623 62 7 0 1.117641 6.737893 -2.881111 63 1 0 1.197787 6.048910 -3.615534 64 1 0 0.660345 7.615479 -3.097044 65 6 0 -1.324933 10.278236 0.412425 66 8 0 -2.236698 10.723715 1.114843 67 6 0 -0.648858 11.131674 -0.649442 68 1 0 -0.150054 11.975768 -0.161236 69 1 0 0.087570 10.584862 -1.244764 70 1 0 -1.413788 11.543650 -1.314966 71 7 0 0.841169 7.309178 2.212414 72 1 0 1.102511 7.197260 1.237038 73 1 0 1.523518 7.090177 2.925781 74 6 0 -4.185813 -4.869494 2.173326 75 8 0 -5.338831 -4.466536 2.321975 76 6 0 -3.797857 -6.325612 2.341386 77 1 0 -4.250918 -6.909661 1.532973 78 1 0 -2.717651 -6.492270 2.331165 79 1 0 -4.210106 -6.693563 3.285179 80 7 0 -4.064193 -2.958149 -0.614437 81 1 0 -3.554126 -3.829260 -0.565232 82 1 0 -4.578743 -2.745569 -1.458898 83 6 0 -7.739000 1.240380 0.778430 84 8 0 -8.521432 2.178567 0.617388 85 6 0 -7.186593 0.879922 2.145701 86 1 0 -8.007910 0.527074 2.779073 87 1 0 -6.408666 0.114929 2.102471 88 1 0 -6.781828 1.784747 2.610029 89 7 0 -9.175315 -1.158831 -1.490877 90 1 0 -8.959658 -1.182219 -0.504768 91 1 0 -9.834813 -1.823948 -1.870859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0688679 0.0265946 0.0229175 Leave Link 202 at Sun Jan 5 00:06:59 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7542.2839176479 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6818 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.12D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 498 GePol: Fraction of low-weight points (<1% of avg) = 7.30% GePol: Cavity surface area = 863.474 Ang**2 GePol: Cavity volume = 973.005 Ang**3 Leave Link 301 at Sun Jan 5 00:06:59 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26690 LenP2D= 82021. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:07:01 2025, MaxMem= 4026531840 cpu: 21.5 elap: 1.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:07:01 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.002546 0.003591 0.009239 Rot= 1.000000 0.000531 0.000002 0.000171 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39138183250 Leave Link 401 at Sun Jan 5 00:07:04 2025, MaxMem= 4026531840 cpu: 66.6 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139455372. Iteration 1 A*A^-1 deviation from unit magnitude is 1.42D-14 for 1694. Iteration 1 A*A^-1 deviation from orthogonality is 4.65D-15 for 6253 545. Iteration 1 A^-1*A deviation from unit magnitude is 1.42D-14 for 1694. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-14 for 5353 3857. E= -3298.66908178470 DIIS: error= 2.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.66908178470 IErMin= 1 ErrMin= 2.43D-03 ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.12D-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= 0.766 Goal= None Shift= 0.000 GapD= 0.766 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.07D-04 MaxDP=1.73D-02 OVMax= 2.38D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.07D-04 CP: 1.00D+00 E= -3298.68821358760 Delta-E= -0.019131802901 Rises=F Damp=F DIIS: error= 4.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68821358760 IErMin= 2 ErrMin= 4.06D-04 ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 1.12D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 Coeff-Com: -0.671D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.668D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=2.72D-03 DE=-1.91D-02 OVMax= 3.55D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.89D-05 CP: 1.00D+00 1.07D+00 E= -3298.68832652502 Delta-E= -0.000112937418 Rises=F Damp=F DIIS: error= 6.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68832652502 IErMin= 2 ErrMin= 4.06D-04 ErrMax= 6.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 1.56D-04 IDIUse=3 WtCom= 2.90D-01 WtEn= 7.10D-01 Coeff-Com: -0.442D-01 0.610D+00 0.434D+00 Coeff-En: 0.000D+00 0.182D+00 0.818D+00 Coeff: -0.128D-01 0.306D+00 0.707D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.07D-05 MaxDP=3.90D-03 DE=-1.13D-04 OVMax= 5.53D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.92D-05 CP: 1.00D+00 1.09D+00 1.83D-01 E= -3298.68827836160 Delta-E= 0.000048163420 Rises=F Damp=F DIIS: error= 6.75D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -3298.68832652502 IErMin= 2 ErrMin= 4.06D-04 ErrMax= 6.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-04 BMatP= 1.56D-04 IDIUse=3 WtCom= 2.78D-01 WtEn= 7.22D-01 Coeff-Com: -0.112D-01 0.136D+00 0.503D+00 0.373D+00 Coeff-En: 0.000D+00 0.000D+00 0.556D+00 0.444D+00 Coeff: -0.312D-02 0.377D-01 0.541D+00 0.424D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=2.07D-03 DE= 4.82D-05 OVMax= 3.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.57D-06 CP: 1.00D+00 1.09D+00 5.88D-01 4.55D-01 E= -3298.68846622637 Delta-E= -0.000187864771 Rises=F Damp=F DIIS: error= 3.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68846622637 IErMin= 5 ErrMin= 3.14D-05 ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 1.56D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-02 0.199D-01 0.246D+00 0.187D+00 0.550D+00 Coeff: -0.229D-02 0.199D-01 0.246D+00 0.187D+00 0.550D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=2.24D-04 DE=-1.88D-04 OVMax= 2.92D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 1.09D+00 6.16D-01 4.66D-01 6.74D-01 E= -3298.68846740926 Delta-E= -0.000001182892 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68846740926 IErMin= 6 ErrMin= 1.85D-05 ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-03-0.129D-01 0.532D-01 0.418D-01 0.317D+00 0.601D+00 Coeff: 0.578D-03-0.129D-01 0.532D-01 0.418D-01 0.317D+00 0.601D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.37D-07 MaxDP=8.06D-05 DE=-1.18D-06 OVMax= 1.34D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.87D-07 CP: 1.00D+00 1.09D+00 6.22D-01 4.71D-01 7.26D-01 CP: 6.45D-01 E= -3298.68846757086 Delta-E= -0.000000161595 Rises=F Damp=F DIIS: error= 3.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68846757086 IErMin= 7 ErrMin= 3.62D-06 ErrMax= 3.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-03-0.785D-02 0.170D-01 0.136D-01 0.143D+00 0.319D+00 Coeff-Com: 0.515D+00 Coeff: 0.414D-03-0.785D-02 0.170D-01 0.136D-01 0.143D+00 0.319D+00 Coeff: 0.515D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=1.46D-05 DE=-1.62D-07 OVMax= 3.02D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.09D+00 6.21D-01 4.72D-01 7.35D-01 CP: 6.82D-01 6.71D-01 E= -3298.68846757964 Delta-E= -0.000000008778 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68846757964 IErMin= 8 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03-0.251D-02 0.104D-02 0.968D-03 0.316D-01 0.890D-01 Coeff-Com: 0.317D+00 0.563D+00 Coeff: 0.150D-03-0.251D-02 0.104D-02 0.968D-03 0.316D-01 0.890D-01 Coeff: 0.317D+00 0.563D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.25D-08 MaxDP=8.00D-06 DE=-8.78D-09 OVMax= 9.25D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.49D-08 CP: 1.00D+00 1.09D+00 6.21D-01 4.72D-01 7.41D-01 CP: 6.84D-01 7.53D-01 7.51D-01 E= -3298.68846758100 Delta-E= -0.000000001370 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68846758100 IErMin= 9 ErrMin= 3.41D-07 ErrMax= 3.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 2.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-04-0.110D-03-0.203D-02-0.157D-02-0.510D-02-0.158D-02 Coeff-Com: 0.913D-01 0.297D+00 0.622D+00 Coeff: 0.168D-04-0.110D-03-0.203D-02-0.157D-02-0.510D-02-0.158D-02 Coeff: 0.913D-01 0.297D+00 0.622D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=1.85D-06 DE=-1.37D-09 OVMax= 2.91D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.09D+00 6.21D-01 4.72D-01 7.40D-01 CP: 6.90D-01 7.76D-01 8.13D-01 7.30D-01 E= -3298.68846758093 Delta-E= 0.000000000078 Rises=F Damp=F DIIS: error= 7.67D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3298.68846758100 IErMin=10 ErrMin= 7.67D-08 ErrMax= 7.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-05 0.177D-03-0.105D-02-0.828D-03-0.526D-02-0.868D-02 Coeff-Com: 0.147D-01 0.907D-01 0.298D+00 0.613D+00 Coeff: -0.533D-05 0.177D-03-0.105D-02-0.828D-03-0.526D-02-0.868D-02 Coeff: 0.147D-01 0.907D-01 0.298D+00 0.613D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.68D-09 MaxDP=6.88D-07 DE= 7.82D-11 OVMax= 1.16D-06 Error on total polarization charges = 0.01300 SCF Done: E(RB3LYP) = -3298.68846758 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0283 KE= 3.207776903583D+03 PE=-2.285350275735D+04 EE= 8.804753468538D+03 Leave Link 502 at Sun Jan 5 00:08:18 2025, MaxMem= 4026531840 cpu: 1681.0 elap: 74.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:08:18 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= 42778 NPrTT= 267116 LenC2= 26690 LenP2D= 82021. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 310 Leave Link 701 at Sun Jan 5 00:08:21 2025, MaxMem= 4026531840 cpu: 70.6 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:08:21 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:08:34 2025, MaxMem= 4026531840 cpu: 298.1 elap: 12.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.07282195D+00-9.35238433D+00-2.35218238D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000185591 -0.000404830 -0.000277134 2 6 0.000031203 0.000177589 0.000162630 3 6 -0.000951292 -0.000361353 0.000065175 4 8 0.000324033 0.000611831 -0.000902274 5 6 -0.000140549 -0.000526588 -0.000014344 6 16 -0.000229197 0.000280561 -0.000252379 7 1 0.000015925 -0.000062115 0.000022133 8 1 0.000236916 -0.000082145 0.000116247 9 1 0.000011950 0.000018364 0.000067941 10 1 0.000111206 -0.000067493 0.000083503 11 7 -0.000273952 0.000148206 -0.000626445 12 6 -0.000398287 -0.000900307 -0.000672793 13 6 0.000039212 -0.001182751 -0.000120697 14 8 -0.000049852 0.000382069 0.000342556 15 6 0.000592451 0.000244606 0.000038052 16 16 -0.000035294 0.001400407 0.000145918 17 1 -0.000441298 0.000105154 0.001083304 18 1 -0.000001278 -0.000063499 -0.000073478 19 1 0.000096352 0.000128441 -0.000143802 20 1 -0.000258131 0.000384093 0.000075222 21 7 -0.000036067 0.000167425 -0.000065678 22 6 -0.000199492 -0.000053026 -0.000120766 23 6 0.000523153 0.000459886 -0.000164149 24 8 -0.000534479 0.000081725 0.000518388 25 6 -0.000171154 0.000003266 -0.000090578 26 6 -0.000177396 0.000001235 0.000083049 27 7 0.000131610 0.000027795 -0.000102147 28 6 0.000326958 -0.000013105 0.000046617 29 6 0.000090092 -0.000120900 0.000064495 30 7 0.000082460 -0.000000482 -0.000153274 31 1 0.000009754 0.000003202 0.000044431 32 1 0.000078545 0.000080132 0.000093071 33 1 -0.000087623 -0.000046869 -0.000007788 34 1 0.000041438 0.000028610 0.000067649 35 1 -0.000060068 -0.000050136 -0.000021987 36 1 0.000057644 0.000018504 0.000010691 37 1 0.000066555 0.000006022 0.000027723 38 7 -0.000043638 0.000398031 0.000198191 39 6 -0.000230861 -0.000100471 0.000058027 40 6 0.000686446 -0.000619470 -0.000191796 41 8 -0.000271322 0.000378760 0.000055828 42 6 0.000055613 -0.000143708 0.000213512 43 6 -0.000211413 0.000147601 -0.000233958 44 7 -0.000175518 -0.000067428 0.000268291 45 6 -0.000178931 0.000154345 0.000184402 46 6 -0.000202804 0.000066455 0.000312968 47 7 0.001128103 -0.000201790 -0.000513498 48 1 -0.000148340 0.000142195 -0.000145123 49 1 -0.000049473 0.000087710 -0.000036775 50 1 0.000071323 -0.000084742 -0.000052375 51 1 0.000054793 0.000021386 -0.000068398 52 1 -0.000015402 -0.000027428 -0.000036796 53 1 0.000140428 -0.000066075 -0.000131152 54 1 0.000106742 -0.000076098 -0.000216665 55 30 -0.000941817 -0.000890609 0.000651396 56 6 -0.000151778 0.000285431 0.000207611 57 8 0.000089373 0.000022880 -0.000046225 58 6 0.000014484 -0.000062101 -0.000033219 59 1 0.000008661 -0.000039415 -0.000004506 60 1 0.000004608 0.000026819 -0.000034751 61 1 -0.000022733 0.000028498 0.000021217 62 7 0.000277898 0.000370631 0.000049281 63 1 -0.000027222 0.000101496 0.000052261 64 1 -0.000036000 -0.000000263 -0.000004459 65 6 0.000300548 -0.000036583 -0.000159531 66 8 0.000297793 -0.000124733 0.000044130 67 6 -0.000083056 0.000004549 0.000090200 68 1 -0.000036291 0.000033038 -0.000011329 69 1 -0.000015615 0.000089674 -0.000032400 70 1 0.000019814 -0.000066976 -0.000015263 71 7 -0.000468134 -0.000302505 0.001192456 72 1 0.000715920 0.000340953 -0.001115241 73 1 -0.000047480 0.000041233 0.000226604 74 6 0.000177539 0.000080150 -0.000036126 75 8 -0.000107153 -0.000102826 -0.000008483 76 6 -0.000083754 0.000018780 0.000030322 77 1 -0.000016798 -0.000006774 0.000008738 78 1 -0.000009075 -0.000014359 -0.000017035 79 1 0.000024022 -0.000000809 -0.000000775 80 7 -0.000054168 -0.000305746 0.000044611 81 1 0.000051103 -0.000002569 -0.000044021 82 1 -0.000063943 0.000005519 0.000001839 83 6 0.000833496 0.000170931 -0.000285082 84 8 -0.000204051 -0.000205690 0.000060110 85 6 -0.000154593 0.000015316 -0.000027744 86 1 0.000084091 -0.000168016 0.000119584 87 1 0.000143328 -0.000203725 0.000007098 88 1 -0.000122678 -0.000066319 -0.000082716 89 7 -0.000046616 0.000216131 0.000097871 90 1 -0.000101550 -0.000060078 0.000027808 91 1 0.000028442 -0.000024730 0.000012000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400407 RMS 0.000295421 Leave Link 716 at Sun Jan 5 00:08:34 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 0.004006583 RMS 0.000490109 Search for a local minimum. Step number 37 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49011D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 35 34 36 37 DE= -5.27D-04 DEPred=-5.25D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 2.3775D-01 7.0464D-01 Trust test= 1.00D+00 RLast= 2.35D-01 DXMaxT set to 2.38D-01 ITU= 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 ITU= 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00085 0.00269 0.00321 0.00349 0.00396 Eigenvalues --- 0.00420 0.00436 0.00459 0.00485 0.00493 Eigenvalues --- 0.00518 0.00535 0.00593 0.00660 0.00660 Eigenvalues --- 0.00667 0.00740 0.00899 0.00992 0.01076 Eigenvalues --- 0.01150 0.01251 0.01275 0.01365 0.01399 Eigenvalues --- 0.01420 0.01434 0.01444 0.01461 0.01479 Eigenvalues --- 0.01539 0.01569 0.01738 0.01830 0.01900 Eigenvalues --- 0.02061 0.02088 0.02129 0.02150 0.02169 Eigenvalues --- 0.02227 0.02244 0.02284 0.02341 0.02354 Eigenvalues --- 0.02393 0.02415 0.02432 0.02474 0.02486 Eigenvalues --- 0.02505 0.02541 0.02550 0.02554 0.02816 Eigenvalues --- 0.02998 0.03243 0.03515 0.03572 0.04013 Eigenvalues --- 0.04123 0.04145 0.04439 0.04533 0.04744 Eigenvalues --- 0.04948 0.05044 0.05162 0.05208 0.05371 Eigenvalues --- 0.05438 0.05507 0.05892 0.05956 0.06083 Eigenvalues --- 0.06327 0.06402 0.06553 0.06671 0.06774 Eigenvalues --- 0.06916 0.06945 0.06952 0.06962 0.07032 Eigenvalues --- 0.07373 0.07571 0.07584 0.07588 0.07693 Eigenvalues --- 0.09524 0.09693 0.09958 0.10481 0.11114 Eigenvalues --- 0.11522 0.11650 0.12012 0.12259 0.12893 Eigenvalues --- 0.13079 0.13456 0.13827 0.14708 0.14840 Eigenvalues --- 0.15132 0.15442 0.15655 0.15790 0.15822 Eigenvalues --- 0.15917 0.15939 0.15967 0.15981 0.15991 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16008 0.16009 0.16016 0.16022 Eigenvalues --- 0.16023 0.16037 0.16145 0.16186 0.16568 Eigenvalues --- 0.17187 0.17462 0.17925 0.18174 0.18280 Eigenvalues --- 0.19128 0.19282 0.19985 0.20808 0.21280 Eigenvalues --- 0.21758 0.21878 0.22045 0.22057 0.22180 Eigenvalues --- 0.22742 0.22805 0.23203 0.23467 0.23581 Eigenvalues --- 0.23728 0.23907 0.24404 0.24556 0.24855 Eigenvalues --- 0.24952 0.24965 0.24989 0.24994 0.25001 Eigenvalues --- 0.25027 0.25118 0.25134 0.25182 0.25259 Eigenvalues --- 0.25418 0.25645 0.25972 0.27646 0.28869 Eigenvalues --- 0.28966 0.29248 0.29257 0.29418 0.29544 Eigenvalues --- 0.30110 0.31218 0.31328 0.31538 0.31550 Eigenvalues --- 0.31563 0.31977 0.32354 0.33145 0.33296 Eigenvalues --- 0.33375 0.34145 0.34660 0.34742 0.34785 Eigenvalues --- 0.34805 0.34812 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34822 0.34840 0.35350 Eigenvalues --- 0.35830 0.35889 0.35929 0.35970 0.36001 Eigenvalues --- 0.36010 0.36030 0.36036 0.36048 0.36091 Eigenvalues --- 0.36107 0.36112 0.36127 0.36223 0.36438 Eigenvalues --- 0.36462 0.36610 0.37361 0.41616 0.43247 Eigenvalues --- 0.44763 0.45548 0.45962 0.45968 0.45972 Eigenvalues --- 0.45972 0.45973 0.45978 0.46008 0.46460 Eigenvalues --- 0.47844 0.48211 0.50317 0.51236 0.51290 Eigenvalues --- 0.51370 0.51476 0.51581 0.53575 0.53670 Eigenvalues --- 0.54061 0.54537 0.54676 0.55330 0.55574 Eigenvalues --- 0.56096 0.56510 0.56832 0.58332 0.58374 Eigenvalues --- 0.60262 0.71177 0.91499 0.91531 0.91690 Eigenvalues --- 0.92986 0.96941 0.97409 0.97617 0.98038 Eigenvalues --- 1.83678 2.89258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 RFO step: Lambda=-3.42824207D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -5.27D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8565475778D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 1.06D-02 Info= 0 Equed=N FErr= 3.12D-15 BErr= 4.74D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.40808 -0.40808 Iteration 1 RMS(Cart)= 0.05472342 RMS(Int)= 0.00036106 Iteration 2 RMS(Cart)= 0.00136210 RMS(Int)= 0.00002037 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00002037 ITry= 1 IFail=0 DXMaxC= 2.58D-01 DCOld= 1.00D+10 DXMaxT= 2.38D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75506 0.00004 0.00008 0.00013 0.00020 2.75526 R2 1.91126 -0.00003 0.00003 0.00016 0.00019 1.91145 R3 2.57564 -0.00020 -0.00048 -0.00010 -0.00058 2.57506 R4 2.89340 0.00094 -0.00059 0.00101 0.00041 2.89381 R5 2.91974 0.00067 0.00007 0.00113 0.00120 2.92094 R6 2.06392 -0.00001 0.00016 0.00015 0.00032 2.06423 R7 2.35203 -0.00031 0.00008 0.00038 0.00046 2.35249 R8 2.53044 -0.00006 -0.00054 -0.00033 -0.00087 2.52957 R9 3.49772 -0.00022 -0.00027 0.00019 -0.00008 3.49764 R10 2.06667 0.00001 -0.00004 -0.00016 -0.00020 2.06647 R11 2.06653 0.00001 0.00015 -0.00016 -0.00001 2.06653 R12 4.40716 0.00031 0.00139 0.00321 0.00461 4.41176 R13 2.76263 -0.00022 -0.00115 -0.00079 -0.00194 2.76069 R14 1.92371 -0.00103 0.00050 -0.00118 -0.00068 1.92303 R15 2.57254 -0.00027 -0.00047 -0.00069 -0.00117 2.57137 R16 2.91606 0.00066 0.00053 0.00126 0.00179 2.91785 R17 2.92039 -0.00128 0.00022 -0.00245 -0.00223 2.91816 R18 2.06051 -0.00006 -0.00011 -0.00009 -0.00021 2.06030 R19 2.32794 0.00038 -0.00002 0.00048 0.00046 2.32840 R20 2.55926 0.00007 -0.00008 0.00027 0.00018 2.55945 R21 3.50166 -0.00067 0.00006 -0.00133 -0.00126 3.50039 R22 2.06844 0.00005 -0.00005 0.00004 -0.00001 2.06843 R23 2.06390 -0.00036 -0.00007 -0.00079 -0.00085 2.06304 R24 4.40549 0.00063 0.00122 0.00300 0.00422 4.40971 R25 2.74895 -0.00016 -0.00004 -0.00047 -0.00051 2.74844 R26 1.91176 0.00000 0.00002 0.00008 0.00010 1.91186 R27 2.58717 0.00003 -0.00018 0.00020 0.00002 2.58719 R28 2.91293 -0.00018 0.00031 -0.00072 -0.00041 2.91252 R29 2.93609 0.00004 0.00015 -0.00064 -0.00049 2.93560 R30 2.06736 0.00005 0.00003 -0.00007 -0.00005 2.06732 R31 2.33789 0.00038 -0.00008 0.00025 0.00017 2.33807 R32 2.53989 0.00016 -0.00038 0.00011 -0.00027 2.53962 R33 2.82367 -0.00044 0.00010 -0.00014 -0.00004 2.82363 R34 2.07351 -0.00003 -0.00000 -0.00002 -0.00003 2.07348 R35 2.06971 -0.00004 0.00002 -0.00012 -0.00010 2.06961 R36 2.61749 -0.00042 0.00004 -0.00014 -0.00010 2.61739 R37 2.59187 0.00032 -0.00009 0.00010 0.00001 2.59187 R38 2.55271 -0.00043 0.00006 -0.00002 0.00004 2.55274 R39 1.91288 0.00002 -0.00002 0.00009 0.00007 1.91295 R40 2.61262 -0.00006 -0.00012 0.00006 -0.00006 2.61257 R41 2.04107 0.00001 0.00001 0.00003 0.00004 2.04111 R42 2.50557 0.00003 0.00006 0.00018 0.00023 2.50581 R43 2.04024 0.00000 -0.00001 -0.00000 -0.00001 2.04023 R44 4.01607 -0.00012 -0.00093 -0.00032 -0.00125 4.01482 R45 2.74530 -0.00010 -0.00005 -0.00023 -0.00027 2.74503 R46 1.92891 -0.00023 0.00013 -0.00021 -0.00008 1.92883 R47 2.59024 -0.00060 -0.00019 -0.00055 -0.00074 2.58951 R48 2.91740 -0.00011 0.00038 -0.00004 0.00033 2.91774 R49 2.93008 -0.00041 0.00028 0.00016 0.00043 2.93052 R50 2.06956 0.00010 -0.00004 0.00025 0.00021 2.06978 R51 2.32824 0.00002 -0.00005 0.00006 0.00002 2.32826 R52 2.55098 0.00004 -0.00010 0.00043 0.00033 2.55131 R53 2.82396 -0.00018 0.00019 -0.00032 -0.00013 2.82383 R54 2.07079 0.00011 0.00014 0.00027 0.00041 2.07119 R55 2.06565 0.00005 -0.00006 0.00003 -0.00003 2.06563 R56 2.61832 -0.00004 -0.00006 -0.00028 -0.00035 2.61798 R57 2.59183 -0.00027 0.00010 0.00008 0.00018 2.59202 R58 2.55461 0.00023 -0.00002 0.00012 0.00009 2.55470 R59 1.91269 0.00002 0.00000 0.00005 0.00006 1.91275 R60 2.61264 -0.00019 -0.00007 -0.00044 -0.00051 2.61213 R61 2.03898 0.00004 -0.00000 0.00019 0.00018 2.03916 R62 2.50746 0.00004 0.00009 0.00019 0.00028 2.50774 R63 2.04021 -0.00003 -0.00003 -0.00007 -0.00009 2.04011 R64 4.03336 -0.00066 -0.00040 -0.00559 -0.00598 4.02738 R65 2.32955 0.00001 0.00001 0.00002 0.00003 2.32958 R66 2.86980 -0.00003 -0.00013 -0.00022 -0.00035 2.86946 R67 2.06982 -0.00001 -0.00008 -0.00012 -0.00020 2.06961 R68 2.06583 -0.00001 0.00007 -0.00009 -0.00003 2.06580 R69 2.06742 -0.00002 0.00008 0.00013 0.00020 2.06762 R70 1.90900 -0.00011 -0.00004 -0.00010 -0.00014 1.90885 R71 1.91405 0.00001 0.00009 -0.00003 0.00006 1.91411 R72 2.33223 -0.00024 0.00016 -0.00009 0.00007 2.33230 R73 2.87400 -0.00003 -0.00002 0.00023 0.00021 2.87421 R74 2.06978 0.00000 -0.00007 -0.00010 -0.00017 2.06961 R75 2.06641 -0.00004 0.00007 -0.00008 -0.00001 2.06640 R76 2.06816 -0.00003 0.00007 0.00006 0.00013 2.06829 R77 1.91989 0.00122 -0.00064 0.00189 0.00124 1.92114 R78 1.91082 0.00012 -0.00018 0.00018 0.00000 1.91083 R79 2.32515 0.00007 -0.00004 0.00001 -0.00003 2.32512 R80 2.86531 -0.00002 -0.00016 -0.00002 -0.00018 2.86513 R81 2.07001 0.00000 -0.00005 -0.00009 -0.00014 2.06987 R82 2.06554 -0.00001 0.00004 -0.00005 -0.00001 2.06553 R83 2.06671 -0.00001 0.00005 0.00009 0.00014 2.06685 R84 1.90986 0.00002 -0.00001 0.00004 0.00003 1.90989 R85 1.91140 0.00003 0.00010 0.00009 0.00019 1.91158 R86 2.32853 -0.00003 0.00009 0.00003 0.00011 2.32864 R87 2.86872 0.00009 -0.00022 0.00032 0.00010 2.86882 R88 2.07028 0.00006 -0.00009 0.00035 0.00026 2.07054 R89 2.06340 0.00024 0.00009 0.00008 0.00017 2.06357 R90 2.06849 -0.00013 0.00002 -0.00024 -0.00022 2.06827 R91 1.90803 0.00000 -0.00010 0.00000 -0.00010 1.90793 R92 1.91012 -0.00001 0.00003 -0.00003 0.00001 1.91013 A1 2.04786 -0.00012 -0.00017 -0.00020 -0.00042 2.04744 A2 2.13750 0.00031 -0.00052 -0.00062 -0.00118 2.13633 A3 2.09669 -0.00019 0.00041 0.00065 0.00101 2.09770 A4 1.87056 -0.00007 -0.00009 -0.00276 -0.00285 1.86771 A5 1.94163 -0.00029 -0.00086 -0.00039 -0.00125 1.94037 A6 1.86799 0.00009 0.00231 0.00041 0.00272 1.87072 A7 1.94211 0.00095 -0.00182 0.00515 0.00333 1.94545 A8 1.93635 -0.00040 0.00062 -0.00038 0.00024 1.93659 A9 1.90389 -0.00031 0.00001 -0.00221 -0.00220 1.90169 A10 2.09595 0.00099 -0.00149 0.00050 -0.00107 2.09488 A11 2.04581 0.00001 0.00128 0.00100 0.00220 2.04802 A12 2.14131 -0.00101 0.00017 -0.00165 -0.00156 2.13975 A13 1.95960 -0.00102 0.00053 -0.00110 -0.00057 1.95903 A14 1.86938 -0.00018 0.00018 -0.00149 -0.00132 1.86807 A15 1.90694 0.00068 -0.00119 0.00207 0.00088 1.90781 A16 1.91105 0.00056 0.00106 -0.00068 0.00038 1.91143 A17 1.92894 0.00013 -0.00053 0.00133 0.00081 1.92974 A18 1.88560 -0.00015 -0.00004 -0.00019 -0.00023 1.88537 A19 1.83563 0.00198 -0.00071 0.00898 0.00827 1.84390 A20 2.04578 -0.00055 -0.00047 -0.00107 -0.00173 2.04405 A21 2.14942 0.00038 0.00008 0.00138 0.00128 2.15070 A22 2.08391 0.00018 0.00101 0.00200 0.00283 2.08675 A23 1.94724 0.00027 0.00159 0.00287 0.00447 1.95170 A24 1.89087 0.00065 -0.00242 0.00271 0.00029 1.89116 A25 1.86262 -0.00011 -0.00096 0.00130 0.00034 1.86296 A26 1.99037 -0.00067 0.00051 -0.00277 -0.00226 1.98811 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0.19406 D106 -3.12530 0.00064 0.00110 0.00041 0.00151 -3.12379 D107 0.02686 0.00022 -0.00021 0.00092 0.00071 0.02757 D108 0.00905 0.00044 0.00250 -0.00084 0.00165 0.01070 D109 -3.12198 0.00002 0.00119 -0.00033 0.00086 -3.12112 D110 3.12433 -0.00072 0.00091 -0.00436 -0.00346 3.12087 D111 -0.01194 -0.00015 0.00012 -0.00009 0.00002 -0.01191 D112 -0.00927 -0.00050 -0.00064 -0.00299 -0.00363 -0.01290 D113 3.13765 0.00008 -0.00143 0.00128 -0.00015 3.13750 D114 -0.00569 -0.00022 -0.00358 0.00456 0.00098 -0.00472 D115 3.13803 -0.00026 -0.00003 0.00086 0.00084 3.13887 D116 3.12551 0.00019 -0.00229 0.00405 0.00176 3.12727 D117 -0.01395 0.00015 0.00126 0.00036 0.00162 -0.01232 D118 0.00607 0.00038 -0.00147 0.00574 0.00427 0.01035 D119 -2.94934 0.00070 -0.00129 0.00960 0.00833 -2.94101 D120 -3.14040 -0.00015 -0.00074 0.00183 0.00108 -3.13932 D121 0.18737 0.00018 -0.00056 0.00569 0.00513 0.19250 D122 -0.00016 -0.00009 0.00308 -0.00626 -0.00318 -0.00334 D123 2.95722 -0.00021 0.00329 -0.00939 -0.00609 2.95113 D124 3.13924 -0.00005 -0.00057 -0.00246 -0.00304 3.13620 D125 -0.18656 -0.00017 -0.00037 -0.00559 -0.00595 -0.19251 D126 -0.64020 0.00007 -0.00849 -0.00503 -0.01353 -0.65372 D127 -3.01858 -0.00080 -0.00368 -0.00594 -0.00961 -3.02820 D128 1.24603 -0.00151 -0.00626 -0.00618 -0.01244 1.23358 D129 2.72281 0.00033 -0.00851 -0.00086 -0.00938 2.71343 D130 0.34442 -0.00054 -0.00370 -0.00176 -0.00546 0.33895 D131 -1.67416 -0.00125 -0.00629 -0.00200 -0.00829 -1.68245 D132 1.48285 -0.00013 -0.00726 0.01052 0.00326 1.48611 D133 -0.69193 0.00009 -0.00901 0.01265 0.00363 -0.68829 D134 -2.77328 0.00003 -0.00801 0.01232 0.00430 -2.76898 D135 -1.97892 -0.00007 -0.00734 0.02071 0.01337 -1.96555 D136 2.12948 0.00016 -0.00908 0.02283 0.01375 2.14323 D137 0.04813 0.00010 -0.00809 0.02250 0.01442 0.06254 D138 0.14896 0.00017 -0.00517 0.00473 -0.00045 0.14851 D139 -3.01256 -0.00008 0.00562 -0.01254 -0.00691 -3.01947 D140 2.96992 0.00019 -0.00539 0.01525 0.00986 2.97978 D141 -0.19160 -0.00006 0.00540 -0.00201 0.00339 -0.18821 D142 -2.98747 0.00033 0.00837 -0.02349 -0.01511 -3.00258 D143 0.16787 0.00058 0.00034 -0.00683 -0.00649 0.16138 D144 -0.78783 -0.00067 0.00984 -0.02511 -0.01527 -0.80310 D145 2.36752 -0.00042 0.00181 -0.00846 -0.00665 2.36086 D146 1.26702 -0.00023 0.00910 -0.02438 -0.01527 1.25174 D147 -1.86082 0.00003 0.00107 -0.00772 -0.00665 -1.86748 D148 -1.03309 -0.00017 -0.00817 0.02104 0.01287 -1.02022 D149 1.07485 -0.00029 -0.00721 0.02028 0.01307 1.08793 D150 3.08857 -0.00025 -0.00761 0.01997 0.01236 3.10094 D151 3.02737 -0.00002 -0.01039 0.02157 0.01118 3.03854 D152 -1.14788 -0.00014 -0.00943 0.02082 0.01138 -1.13649 D153 0.86584 -0.00010 -0.00983 0.02050 0.01067 0.87652 D154 1.01250 -0.00011 -0.00940 0.02064 0.01124 1.02374 D155 3.12044 -0.00022 -0.00845 0.01989 0.01144 3.13189 D156 -1.14902 -0.00019 -0.00884 0.01958 0.01073 -1.13829 D157 -0.02545 -0.00010 0.00063 -0.00727 -0.00665 -0.03209 D158 3.10912 -0.00010 0.00756 -0.00604 0.00152 3.11064 D159 3.13038 0.00017 -0.00769 0.00996 0.00227 3.13265 D160 -0.01824 0.00016 -0.00076 0.01119 0.01044 -0.00781 D161 -1.52947 -0.00096 -0.00121 -0.00773 -0.00894 -1.53841 D162 1.57808 -0.00089 -0.00025 -0.00581 -0.00606 1.57202 D163 2.64222 -0.00044 -0.00221 -0.00702 -0.00923 2.63299 D164 -0.53341 -0.00036 -0.00125 -0.00509 -0.00635 -0.53976 D165 0.59779 -0.00041 -0.00175 -0.00639 -0.00813 0.58966 D166 -2.57784 -0.00034 -0.00079 -0.00446 -0.00525 -2.58309 D167 3.11795 0.00046 -0.00240 0.00559 0.00319 3.12114 D168 -0.02877 0.00004 0.00023 0.00155 0.00179 -0.02698 D169 0.00300 0.00042 -0.00315 0.00411 0.00096 0.00396 D170 3.13946 -0.00000 -0.00052 0.00007 -0.00045 3.13901 D171 -3.11366 -0.00033 0.00007 -0.00497 -0.00490 -3.11856 D172 0.00669 -0.00010 0.00193 0.00172 0.00365 0.01034 D173 -0.00112 -0.00025 0.00089 -0.00330 -0.00241 -0.00353 D174 3.11923 -0.00003 0.00275 0.00338 0.00613 3.12537 D175 -0.00393 -0.00044 0.00443 -0.00354 0.00089 -0.00304 D176 3.13764 -0.00031 0.00125 -0.00453 -0.00328 3.13436 D177 -3.14045 -0.00002 0.00183 0.00045 0.00229 -3.13817 D178 0.00111 0.00010 -0.00135 -0.00053 -0.00188 -0.00077 D179 -0.00119 -0.00000 0.00172 0.00127 0.00298 0.00180 D180 -3.05666 -0.00006 0.00228 -0.00187 0.00040 -3.05625 D181 -3.12302 -0.00021 -0.00002 -0.00495 -0.00497 -3.12799 D182 0.10469 -0.00027 0.00054 -0.00809 -0.00755 0.09714 D183 0.00313 0.00027 -0.00375 0.00141 -0.00234 0.00078 D184 3.05771 0.00019 -0.00421 0.00483 0.00061 3.05832 D185 -3.13844 0.00014 -0.00048 0.00242 0.00194 -3.13650 D186 -0.08386 0.00006 -0.00094 0.00584 0.00490 -0.07896 D187 1.68363 -0.00071 0.01390 -0.00169 0.01221 1.69584 D188 -2.22754 -0.00016 0.00919 -0.00518 0.00401 -2.22353 D189 -0.32295 -0.00128 0.01269 -0.00365 0.00904 -0.31390 D190 -1.35416 -0.00069 0.01451 -0.00560 0.00891 -1.34525 D191 1.01786 -0.00015 0.00980 -0.00909 0.00071 1.01857 D192 2.92245 -0.00126 0.01330 -0.00756 0.00575 2.92820 D193 -1.99010 -0.00004 -0.00748 -0.01408 -0.02156 -2.01166 D194 0.12655 -0.00004 -0.00712 -0.01351 -0.02063 0.10591 D195 2.25230 -0.00004 -0.00733 -0.01393 -0.02126 2.23104 D196 1.13668 -0.00004 -0.00715 -0.01426 -0.02141 1.11527 D197 -3.02986 -0.00004 -0.00679 -0.01369 -0.02048 -3.05034 D198 -0.90411 -0.00004 -0.00700 -0.01410 -0.02110 -0.92521 D199 -2.03056 -0.00005 -0.00922 -0.01531 -0.02453 -2.05508 D200 0.08613 0.00001 -0.00899 -0.01438 -0.02336 0.06277 D201 2.21275 -0.00002 -0.00901 -0.01491 -0.02392 2.18882 D202 1.10132 -0.00007 -0.00777 -0.01443 -0.02220 1.07912 D203 -3.06518 -0.00002 -0.00753 -0.01350 -0.02104 -3.08621 D204 -0.93856 -0.00005 -0.00756 -0.01404 -0.02160 -0.96016 D205 -1.93149 -0.00002 -0.00621 -0.00895 -0.01516 -1.94665 D206 0.18422 -0.00002 -0.00589 -0.00858 -0.01447 0.16975 D207 2.31014 -0.00001 -0.00599 -0.00877 -0.01476 2.29538 D208 1.18514 -0.00002 -0.00587 -0.00962 -0.01549 1.16965 D209 -2.98234 -0.00002 -0.00555 -0.00925 -0.01480 -2.99714 D210 -0.85642 -0.00002 -0.00565 -0.00944 -0.01509 -0.87150 D211 -1.97082 0.00020 -0.00533 0.01743 0.01211 -1.95872 D212 0.15343 0.00016 -0.00558 0.01747 0.01189 0.16532 D213 2.27619 0.00015 -0.00536 0.01757 0.01221 2.28840 D214 1.15100 -0.00005 0.00540 0.00029 0.00568 1.15669 D215 -3.00793 -0.00008 0.00515 0.00033 0.00547 -3.00246 D216 -0.88517 -0.00009 0.00537 0.00043 0.00579 -0.87938 Item Value Threshold Converged? Maximum Force 0.004007 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.257924 0.001800 NO RMS Displacement 0.054806 0.001200 NO Predicted change in Energy=-1.775886D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:08:34 2025, MaxMem= 4026531840 cpu: 2.8 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.340510 5.323098 -0.688901 2 6 0 2.069239 5.111239 -1.370668 3 6 0 1.458154 6.493269 -1.618789 4 8 0 1.342592 7.301201 -0.678770 5 6 0 1.127243 4.218743 -0.530869 6 16 0 -0.390347 3.724944 -1.468317 7 1 0 3.384837 6.073721 -0.012346 8 1 0 2.289143 4.606187 -2.313950 9 1 0 1.693815 3.324773 -0.255875 10 1 0 0.856465 4.744055 0.389238 11 7 0 -0.812088 9.023026 0.548332 12 6 0 -1.387989 8.038127 1.460759 13 6 0 -0.421459 7.689184 2.613226 14 8 0 -0.768495 7.806663 3.789629 15 6 0 -1.842483 6.816055 0.633357 16 16 0 -2.477045 5.389904 1.630626 17 1 0 -0.089605 8.697218 -0.089964 18 1 0 -2.246040 8.514237 1.935888 19 1 0 -2.625035 7.161287 -0.049655 20 1 0 -1.006252 6.468975 0.023360 21 7 0 -3.168932 -3.984608 1.826525 22 6 0 -3.410011 -2.552769 1.742662 23 6 0 -4.228840 -2.152569 0.499772 24 8 0 -4.928665 -1.132628 0.527328 25 6 0 -2.046329 -1.810184 1.789055 26 6 0 -2.143074 -0.319157 1.778270 27 7 0 -2.653097 0.431857 2.824338 28 6 0 -1.796711 0.601493 0.822438 29 6 0 -2.614584 1.736798 2.477277 30 7 0 -2.101069 1.876196 1.262704 31 1 0 -2.216159 -4.323535 1.796357 32 1 0 -4.025555 -2.249696 2.594741 33 1 0 -1.522381 -2.148073 2.691965 34 1 0 -1.439337 -2.116866 0.930596 35 1 0 -2.992510 0.076193 3.709227 36 1 0 -1.358191 0.430219 -0.149671 37 1 0 -2.957468 2.536680 3.116224 38 7 0 -7.319459 0.407747 -0.258202 39 6 0 -7.643112 0.697443 -1.644345 40 6 0 -8.581820 -0.333810 -2.307126 41 8 0 -8.812881 -0.281428 -3.516195 42 6 0 -6.368252 0.854808 -2.513156 43 6 0 -5.444629 1.931969 -2.044543 44 7 0 -5.527149 3.259340 -2.432537 45 6 0 -4.395110 1.890614 -1.162396 46 6 0 -4.556318 3.955773 -1.800023 47 7 0 -3.847993 3.151678 -1.017243 48 1 0 -6.543602 -0.227911 -0.068987 49 1 0 -8.196449 1.642603 -1.633126 50 1 0 -5.820441 -0.094475 -2.506873 51 1 0 -6.688312 1.028299 -3.543833 52 1 0 -6.195504 3.649826 -3.084720 53 1 0 -4.014779 1.037111 -0.622687 54 1 0 -4.396564 5.015248 -1.932265 55 30 0 -2.110981 3.659687 0.108243 56 6 0 4.417184 4.510591 -0.882454 57 8 0 4.392305 3.557630 -1.664082 58 6 0 5.659163 4.868309 -0.085447 59 1 0 6.453529 5.161175 -0.780185 60 1 0 5.499918 5.679683 0.629639 61 1 0 6.003301 3.979489 0.451868 62 7 0 1.103269 6.792182 -2.874392 63 1 0 1.153699 6.110371 -3.617990 64 1 0 0.658439 7.680694 -3.070969 65 6 0 -1.244962 10.310749 0.471341 66 8 0 -2.142434 10.769006 1.183938 67 6 0 -0.532556 11.170336 -0.561578 68 1 0 -0.023494 11.992652 -0.047673 69 1 0 0.200726 10.619910 -1.157444 70 1 0 -1.277301 11.613335 -1.230177 71 7 0 0.808055 7.255183 2.246697 72 1 0 1.095276 7.161798 1.275974 73 1 0 1.470452 7.017940 2.972922 74 6 0 -4.174366 -4.841158 2.186819 75 8 0 -5.328348 -4.442238 2.338721 76 6 0 -3.782071 -6.296579 2.349891 77 1 0 -4.247892 -6.881742 1.549679 78 1 0 -2.702003 -6.462183 2.322627 79 1 0 -4.178597 -6.664078 3.300656 80 7 0 -4.072225 -2.917903 -0.593766 81 1 0 -3.554483 -3.785018 -0.554899 82 1 0 -4.592858 -2.702105 -1.433790 83 6 0 -7.761894 1.209334 0.761334 84 8 0 -8.573993 2.119686 0.587458 85 6 0 -7.208584 0.876564 2.135299 86 1 0 -8.021256 0.495002 2.763389 87 1 0 -6.401498 0.141736 2.102201 88 1 0 -6.843560 1.798553 2.598529 89 7 0 -9.132094 -1.248682 -1.480706 90 1 0 -8.910467 -1.262398 -0.495793 91 1 0 -9.776262 -1.932488 -1.853764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0692390 0.0265101 0.0229404 Leave Link 202 at Sun Jan 5 00:08:34 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7544.1112697792 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6831 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.43D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 493 GePol: Fraction of low-weight points (<1% of avg) = 7.22% GePol: Cavity surface area = 862.161 Ang**2 GePol: Cavity volume = 971.750 Ang**3 Leave Link 301 at Sun Jan 5 00:08:34 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26693 LenP2D= 82044. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 785 785 785 785 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:08:35 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:08:35 2025, MaxMem= 4026531840 cpu: 1.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.008636 0.008165 -0.003480 Rot= 1.000000 0.000374 0.000072 -0.000442 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39156250802 Leave Link 401 at Sun Jan 5 00:08:38 2025, MaxMem= 4026531840 cpu: 67.0 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139987683. Iteration 1 A*A^-1 deviation from unit magnitude is 1.89D-14 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 7.80D-15 for 6816 5380. Iteration 1 A^-1*A deviation from unit magnitude is 1.69D-14 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 5.84D-15 for 5301 830. E= -3298.68006345803 DIIS: error= 1.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68006345803 IErMin= 1 ErrMin= 1.31D-03 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-03 BMatP= 4.86D-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= 0.763 Goal= None Shift= 0.000 GapD= 0.763 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.40D-04 MaxDP=9.36D-03 OVMax= 1.47D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.40D-04 CP: 1.00D+00 E= -3298.68852798284 Delta-E= -0.008464524813 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68852798284 IErMin= 2 ErrMin= 1.72D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-05 BMatP= 4.86D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.680D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.679D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=1.29D-03 DE=-8.46D-03 OVMax= 3.34D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.78D-05 CP: 1.00D+00 1.08D+00 E= -3298.68859516352 Delta-E= -0.000067180677 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68859516352 IErMin= 2 ErrMin= 1.72D-04 ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-05 BMatP= 6.16D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: -0.414D-01 0.575D+00 0.467D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.414D-01 0.573D+00 0.468D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.37D-03 DE=-6.72D-05 OVMax= 2.19D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.70D-06 CP: 1.00D+00 1.09D+00 5.82D-01 E= -3298.68863185610 Delta-E= -0.000036692580 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68863185610 IErMin= 4 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-06 BMatP= 5.31D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.113D-01 0.145D+00 0.293D+00 0.574D+00 Coeff-En: 0.000D+00 0.000D+00 0.141D+00 0.859D+00 Coeff: -0.113D-01 0.145D+00 0.293D+00 0.574D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.86D-06 MaxDP=4.84D-04 DE=-3.67D-05 OVMax= 8.59D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.58D-06 CP: 1.00D+00 1.10D+00 6.72D-01 7.00D-01 E= -3298.68863829789 Delta-E= -0.000006441785 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68863829789 IErMin= 5 ErrMin= 2.12D-05 ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-07 BMatP= 8.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-02 0.239D-01 0.111D+00 0.296D+00 0.571D+00 Coeff: -0.232D-02 0.239D-01 0.111D+00 0.296D+00 0.571D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.23D-04 DE=-6.44D-06 OVMax= 1.89D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.74D-07 CP: 1.00D+00 1.10D+00 6.85D-01 7.61D-01 7.45D-01 E= -3298.68863878925 Delta-E= -0.000000491360 Rises=F Damp=F DIIS: error= 6.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68863878925 IErMin= 6 ErrMin= 6.18D-06 ErrMax= 6.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-08 BMatP= 5.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.627D-03-0.126D-01 0.985D-02 0.606D-01 0.299D+00 0.643D+00 Coeff: 0.627D-03-0.126D-01 0.985D-02 0.606D-01 0.299D+00 0.643D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.98D-07 MaxDP=3.28D-05 DE=-4.91D-07 OVMax= 6.56D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.49D-07 CP: 1.00D+00 1.10D+00 6.94D-01 7.71D-01 7.96D-01 CP: 7.12D-01 E= -3298.68863885513 Delta-E= -0.000000065882 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68863885513 IErMin= 7 ErrMin= 2.39D-06 ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-09 BMatP= 7.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-03-0.812D-02-0.181D-02 0.136D-01 0.122D+00 0.341D+00 Coeff-Com: 0.533D+00 Coeff: 0.468D-03-0.812D-02-0.181D-02 0.136D-01 0.122D+00 0.341D+00 Coeff: 0.533D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=1.05D-05 DE=-6.59D-08 OVMax= 1.49D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.41D-08 CP: 1.00D+00 1.10D+00 6.93D-01 7.74D-01 8.09D-01 CP: 7.52D-01 7.58D-01 E= -3298.68863886076 Delta-E= -0.000000005635 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68863886076 IErMin= 8 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-10 BMatP= 6.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-03-0.255D-02-0.247D-02-0.153D-02 0.224D-01 0.921D-01 Coeff-Com: 0.297D+00 0.595D+00 Coeff: 0.166D-03-0.255D-02-0.247D-02-0.153D-02 0.224D-01 0.921D-01 Coeff: 0.297D+00 0.595D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.97D-08 MaxDP=5.13D-06 DE=-5.64D-09 OVMax= 8.59D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.68D-08 CP: 1.00D+00 1.10D+00 6.94D-01 7.75D-01 8.15D-01 CP: 7.67D-01 8.23D-01 7.88D-01 E= -3298.68863886155 Delta-E= -0.000000000788 Rises=F Damp=F DIIS: error= 5.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68863886155 IErMin= 9 ErrMin= 5.86D-07 ErrMax= 5.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 9.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-04-0.737D-04-0.120D-02-0.350D-02-0.850D-02-0.569D-02 Coeff-Com: 0.854D-01 0.364D+00 0.569D+00 Coeff: 0.174D-04-0.737D-04-0.120D-02-0.350D-02-0.850D-02-0.569D-02 Coeff: 0.854D-01 0.364D+00 0.569D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=1.73D-06 DE=-7.88D-10 OVMax= 3.16D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.10D+00 6.94D-01 7.75D-01 8.16D-01 CP: 7.74D-01 8.45D-01 8.63D-01 6.73D-01 E= -3298.68863886154 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 9.82D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3298.68863886155 IErMin=10 ErrMin= 9.82D-08 ErrMax= 9.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-12 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.721D-05 0.204D-03-0.325D-03-0.149D-02-0.591D-02-0.113D-01 Coeff-Com: 0.108D-01 0.107D+00 0.258D+00 0.643D+00 Coeff: -0.721D-05 0.204D-03-0.325D-03-0.149D-02-0.591D-02-0.113D-01 Coeff: 0.108D-01 0.107D+00 0.258D+00 0.643D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.55D-09 MaxDP=5.05D-07 DE= 1.46D-11 OVMax= 8.70D-07 Error on total polarization charges = 0.01304 SCF Done: E(RB3LYP) = -3298.68863886 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0283 KE= 3.207779217245D+03 PE=-2.285709068103D+04 EE= 8.806511555144D+03 Leave Link 502 at Sun Jan 5 00:09:53 2025, MaxMem= 4026531840 cpu: 1681.4 elap: 74.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:09:53 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= 42778 NPrTT= 267116 LenC2= 26693 LenP2D= 82044. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 314 Leave Link 701 at Sun Jan 5 00:09:56 2025, MaxMem= 4026531840 cpu: 71.1 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:09:56 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:10:09 2025, MaxMem= 4026531840 cpu: 298.6 elap: 12.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.20633526D+00-9.35792281D+00-2.29948502D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000263236 -0.000459974 -0.000254537 2 6 -0.000547438 -0.000094622 0.000359784 3 6 0.001073450 0.000816702 0.000550809 4 8 -0.000772610 -0.000017983 0.000201338 5 6 -0.000262980 -0.000278960 -0.000088056 6 16 -0.000395315 0.000065587 -0.000271774 7 1 -0.000135406 -0.000050442 -0.000057167 8 1 0.000258826 0.000040499 0.000126774 9 1 -0.000058285 -0.000023678 0.000074358 10 1 0.000075013 0.000026853 0.000078606 11 7 0.000381081 -0.000146594 -0.000232620 12 6 -0.000604455 -0.000851680 -0.000348747 13 6 -0.000607707 -0.000954766 0.000160610 14 8 0.000271650 0.000371572 -0.000121456 15 6 0.000359680 0.000171287 0.000354512 16 16 -0.000128410 0.000686652 -0.000174780 17 1 -0.000108393 0.000258813 0.000572745 18 1 -0.000002245 0.000035835 0.000096489 19 1 0.000070176 0.000012839 -0.000148825 20 1 -0.000065061 0.000042180 -0.000117076 21 7 -0.000017962 0.000048931 -0.000013561 22 6 -0.000530327 -0.000200663 -0.000047241 23 6 0.001458070 0.000601586 -0.000474921 24 8 -0.000408583 -0.000261759 0.000643145 25 6 -0.000081463 0.000058369 -0.000070900 26 6 0.000123963 0.000159232 0.000208192 27 7 0.000060216 -0.000014277 -0.000005466 28 6 -0.000090508 -0.000042344 -0.000261429 29 6 -0.000079908 -0.000289038 -0.000078103 30 7 0.000348913 -0.000019251 0.000328882 31 1 -0.000041315 0.000030717 0.000067051 32 1 0.000049842 0.000100990 0.000143082 33 1 -0.000065629 -0.000033026 -0.000033424 34 1 0.000006057 -0.000004961 0.000006285 35 1 -0.000049799 -0.000036607 -0.000045528 36 1 0.000022871 0.000047124 -0.000008082 37 1 0.000024663 0.000017557 -0.000009044 38 7 -0.000322611 0.000304102 0.000058309 39 6 0.000024955 0.000137637 0.000338628 40 6 -0.000437208 0.000147802 0.000216610 41 8 0.000236913 0.000111056 -0.000033344 42 6 0.000011796 -0.000212229 0.000172697 43 6 -0.000015366 0.000109066 -0.000017305 44 7 -0.000199593 0.000011829 0.000266178 45 6 0.000304790 -0.000230603 -0.000158256 46 6 -0.000088768 0.000077708 0.000007729 47 7 0.000665493 0.000266523 -0.000453379 48 1 -0.000049795 -0.000099371 -0.000171723 49 1 -0.000121758 -0.000039057 -0.000286443 50 1 -0.000020210 0.000155818 -0.000064499 51 1 0.000032540 0.000047778 -0.000073466 52 1 -0.000008901 -0.000038967 0.000020056 53 1 -0.000080854 0.000071589 -0.000031749 54 1 0.000032963 -0.000027433 -0.000141707 55 30 -0.000306196 -0.000371167 0.000431861 56 6 -0.000287904 0.000418103 0.000076058 57 8 0.000238250 -0.000195664 -0.000114518 58 6 0.000049129 -0.000044611 0.000021508 59 1 0.000008424 -0.000028599 -0.000002659 60 1 0.000038708 0.000018736 -0.000016612 61 1 -0.000003424 0.000027558 0.000030825 62 7 -0.000374050 -0.000172057 -0.000487476 63 1 -0.000054302 -0.000026039 -0.000053855 64 1 -0.000024458 -0.000011945 0.000063448 65 6 0.000382826 0.000392542 -0.000057004 66 8 0.000184110 -0.000160251 -0.000044287 67 6 -0.000136972 -0.000043490 0.000033173 68 1 -0.000040738 0.000013624 -0.000002850 69 1 -0.000047286 0.000012553 -0.000006565 70 1 0.000003362 -0.000032228 -0.000043624 71 7 -0.000050607 -0.000227850 -0.000108628 72 1 0.000320336 0.000588169 -0.000550203 73 1 0.000058417 0.000053132 0.000132595 74 6 0.000225538 -0.000038038 -0.000202527 75 8 -0.000054760 0.000032164 0.000035648 76 6 -0.000067628 -0.000013413 0.000087917 77 1 -0.000009563 -0.000011644 0.000004832 78 1 -0.000017969 -0.000026514 -0.000020731 79 1 0.000025718 -0.000014490 0.000005564 80 7 -0.000247493 -0.000276052 0.000206354 81 1 -0.000019500 -0.000053134 0.000023658 82 1 0.000052913 -0.000157890 0.000069777 83 6 0.000020630 -0.000536865 -0.000475328 84 8 -0.000056994 0.000296427 0.000065319 85 6 0.000113971 0.000173732 -0.000033179 86 1 0.000078542 -0.000132292 0.000019402 87 1 0.000003387 -0.000133624 0.000054331 88 1 -0.000091002 -0.000021166 0.000011261 89 7 0.000301363 0.000124440 0.000007653 90 1 0.000012147 -0.000026908 0.000084738 91 1 0.000014780 -0.000001194 -0.000004137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458070 RMS 0.000257763 Leave Link 716 at Sun Jan 5 00:10:09 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003685581 RMS 0.000428340 Search for a local minimum. Step number 38 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42834D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 34 36 37 38 DE= -1.71D-04 DEPred=-1.78D-04 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 3.9984D-01 5.7844D-01 Trust test= 9.64D-01 RLast= 1.93D-01 DXMaxT set to 4.00D-01 ITU= 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 ITU= -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00088 0.00166 0.00310 0.00329 0.00397 Eigenvalues --- 0.00424 0.00446 0.00451 0.00485 0.00494 Eigenvalues --- 0.00526 0.00560 0.00589 0.00660 0.00660 Eigenvalues --- 0.00669 0.00742 0.00846 0.00968 0.01065 Eigenvalues --- 0.01170 0.01271 0.01291 0.01368 0.01399 Eigenvalues --- 0.01419 0.01435 0.01452 0.01458 0.01487 Eigenvalues --- 0.01530 0.01589 0.01729 0.01836 0.01938 Eigenvalues --- 0.02075 0.02094 0.02129 0.02153 0.02170 Eigenvalues --- 0.02229 0.02239 0.02283 0.02342 0.02353 Eigenvalues --- 0.02394 0.02415 0.02431 0.02475 0.02486 Eigenvalues --- 0.02541 0.02546 0.02553 0.02595 0.02823 Eigenvalues --- 0.03042 0.03276 0.03554 0.03737 0.04065 Eigenvalues --- 0.04140 0.04194 0.04463 0.04531 0.04770 Eigenvalues --- 0.04959 0.05055 0.05174 0.05267 0.05375 Eigenvalues --- 0.05441 0.05510 0.05919 0.05967 0.06107 Eigenvalues --- 0.06333 0.06451 0.06560 0.06669 0.06899 Eigenvalues --- 0.06920 0.06946 0.06955 0.06972 0.07052 Eigenvalues --- 0.07322 0.07573 0.07585 0.07590 0.07678 Eigenvalues --- 0.09521 0.09687 0.09786 0.10487 0.11107 Eigenvalues --- 0.11468 0.11652 0.11996 0.12277 0.12923 Eigenvalues --- 0.13081 0.13462 0.13798 0.14722 0.14819 Eigenvalues --- 0.15111 0.15405 0.15667 0.15802 0.15861 Eigenvalues --- 0.15930 0.15947 0.15969 0.15988 0.15992 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16004 0.16008 0.16012 0.16016 0.16022 Eigenvalues --- 0.16032 0.16061 0.16140 0.16182 0.16582 Eigenvalues --- 0.17197 0.17483 0.18010 0.18159 0.18698 Eigenvalues --- 0.19204 0.19478 0.19923 0.20844 0.21307 Eigenvalues --- 0.21758 0.21939 0.22037 0.22050 0.22257 Eigenvalues --- 0.22741 0.22815 0.23172 0.23459 0.23578 Eigenvalues --- 0.23734 0.23959 0.24527 0.24607 0.24892 Eigenvalues --- 0.24960 0.24968 0.24992 0.24998 0.25000 Eigenvalues --- 0.25039 0.25133 0.25148 0.25234 0.25394 Eigenvalues --- 0.25416 0.25622 0.26629 0.27626 0.28845 Eigenvalues --- 0.29040 0.29222 0.29258 0.29399 0.29545 Eigenvalues --- 0.30315 0.31140 0.31219 0.31535 0.31557 Eigenvalues --- 0.31563 0.31941 0.31987 0.33186 0.33324 Eigenvalues --- 0.33455 0.34160 0.34733 0.34759 0.34784 Eigenvalues --- 0.34806 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34820 0.34836 0.35363 Eigenvalues --- 0.35830 0.35920 0.35935 0.35970 0.36002 Eigenvalues --- 0.36014 0.36030 0.36037 0.36047 0.36094 Eigenvalues --- 0.36111 0.36115 0.36132 0.36182 0.36436 Eigenvalues --- 0.36468 0.37144 0.39470 0.41661 0.43179 Eigenvalues --- 0.44889 0.45567 0.45963 0.45968 0.45972 Eigenvalues --- 0.45972 0.45975 0.45986 0.46017 0.46318 Eigenvalues --- 0.47875 0.48231 0.50625 0.51240 0.51291 Eigenvalues --- 0.51369 0.51475 0.51610 0.53604 0.54013 Eigenvalues --- 0.54091 0.54576 0.54906 0.55331 0.55869 Eigenvalues --- 0.56163 0.56510 0.57443 0.58335 0.58346 Eigenvalues --- 0.61024 0.75002 0.91499 0.91527 0.91764 Eigenvalues --- 0.93038 0.96910 0.97405 0.97613 0.98062 Eigenvalues --- 1.82165 3.10784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 RFO step: Lambda=-3.36600429D-04. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -1.71D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1390384255D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 1.30D-03 Info= 0 Equed=N FErr= 4.53D-14 BErr= 9.27D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.44717 0.15585 -0.60303 Iteration 1 RMS(Cart)= 0.05603513 RMS(Int)= 0.00051397 Iteration 2 RMS(Cart)= 0.00143490 RMS(Int)= 0.00004505 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00004505 ITry= 1 IFail=0 DXMaxC= 2.72D-01 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75526 -0.00004 0.00020 0.00008 0.00028 2.75554 R2 1.91145 -0.00008 0.00013 -0.00011 0.00002 1.91147 R3 2.57506 -0.00008 -0.00097 0.00067 -0.00030 2.57477 R4 2.89381 0.00054 -0.00070 0.00111 0.00041 2.89422 R5 2.92094 -0.00029 0.00064 -0.00073 -0.00009 2.92085 R6 2.06423 -0.00008 0.00038 -0.00034 0.00004 2.06428 R7 2.35249 0.00021 0.00032 -0.00060 -0.00028 2.35222 R8 2.52957 0.00052 -0.00118 0.00164 0.00046 2.53003 R9 3.49764 -0.00016 -0.00044 -0.00065 -0.00109 3.49655 R10 2.06647 0.00001 -0.00014 0.00003 -0.00011 2.06636 R11 2.06653 0.00006 0.00023 0.00005 0.00027 2.06680 R12 4.41176 -0.00084 0.00412 -0.00210 0.00202 4.41378 R13 2.76069 0.00031 -0.00257 0.00073 -0.00184 2.75885 R14 1.92303 -0.00052 0.00043 -0.00137 -0.00093 1.92209 R15 2.57137 0.00007 -0.00122 0.00097 -0.00025 2.57113 R16 2.91785 -0.00033 0.00159 -0.00117 0.00041 2.91827 R17 2.91816 -0.00082 -0.00067 -0.00139 -0.00205 2.91610 R18 2.06030 0.00006 -0.00026 -0.00004 -0.00031 2.06000 R19 2.32840 -0.00016 0.00018 -0.00036 -0.00017 2.32823 R20 2.55945 0.00031 -0.00004 -0.00021 -0.00025 2.55920 R21 3.50039 -0.00000 -0.00047 -0.00054 -0.00102 3.49938 R22 2.06843 0.00005 -0.00008 0.00003 -0.00005 2.06839 R23 2.06304 0.00000 -0.00048 0.00037 -0.00011 2.06293 R24 4.40971 -0.00027 0.00369 -0.00120 0.00249 4.41220 R25 2.74844 -0.00001 -0.00029 -0.00003 -0.00032 2.74812 R26 1.91186 -0.00005 0.00007 -0.00018 -0.00011 1.91175 R27 2.58719 -0.00005 -0.00026 0.00045 0.00019 2.58739 R28 2.91252 -0.00086 0.00028 -0.00106 -0.00078 2.91174 R29 2.93560 -0.00023 -0.00000 -0.00014 -0.00014 2.93545 R30 2.06732 0.00011 0.00002 0.00024 0.00026 2.06758 R31 2.33807 0.00003 -0.00004 0.00022 0.00018 2.33825 R32 2.53962 0.00001 -0.00068 0.00016 -0.00052 2.53910 R33 2.82363 0.00023 0.00013 -0.00013 0.00001 2.82364 R34 2.07348 -0.00005 -0.00002 -0.00011 -0.00012 2.07336 R35 2.06961 -0.00000 -0.00001 0.00001 0.00001 2.06962 R36 2.61739 -0.00032 0.00001 -0.00041 -0.00041 2.61698 R37 2.59187 0.00052 -0.00014 0.00037 0.00023 2.59211 R38 2.55274 -0.00027 0.00010 -0.00043 -0.00033 2.55241 R39 1.91295 -0.00001 0.00001 -0.00002 -0.00001 1.91293 R40 2.61257 0.00037 -0.00020 0.00020 -0.00000 2.61256 R41 2.04111 0.00001 0.00003 0.00001 0.00004 2.04115 R42 2.50581 0.00004 0.00019 -0.00005 0.00014 2.50595 R43 2.04023 0.00000 -0.00002 -0.00001 -0.00003 2.04021 R44 4.01482 0.00064 -0.00193 0.00096 -0.00097 4.01385 R45 2.74503 -0.00050 -0.00019 -0.00047 -0.00066 2.74437 R46 1.92883 -0.00001 0.00015 -0.00001 0.00014 1.92897 R47 2.58951 -0.00050 -0.00060 0.00013 -0.00048 2.58903 R48 2.91774 -0.00043 0.00070 -0.00128 -0.00058 2.91716 R49 2.93052 0.00010 0.00060 -0.00080 -0.00020 2.93032 R50 2.06978 0.00003 0.00004 0.00005 0.00009 2.06986 R51 2.32826 -0.00001 -0.00006 -0.00004 -0.00010 2.32816 R52 2.55131 -0.00015 0.00000 -0.00038 -0.00038 2.55094 R53 2.82383 -0.00003 0.00023 -0.00040 -0.00018 2.82365 R54 2.07119 -0.00015 0.00038 -0.00018 0.00020 2.07139 R55 2.06563 0.00007 -0.00009 0.00012 0.00002 2.06565 R56 2.61798 -0.00042 -0.00024 0.00006 -0.00019 2.61779 R57 2.59202 0.00069 0.00023 -0.00018 0.00005 2.59207 R58 2.55470 -0.00058 0.00001 -0.00020 -0.00020 2.55450 R59 1.91275 -0.00002 0.00003 -0.00004 -0.00001 1.91275 R60 2.61213 0.00044 -0.00033 -0.00003 -0.00035 2.61177 R61 2.03916 -0.00010 0.00008 -0.00012 -0.00004 2.03911 R62 2.50774 0.00008 0.00026 0.00009 0.00036 2.50811 R63 2.04011 -0.00000 -0.00008 0.00002 -0.00006 2.04005 R64 4.02738 -0.00009 -0.00326 -0.00491 -0.00817 4.01920 R65 2.32958 0.00022 0.00003 0.00029 0.00032 2.32989 R66 2.86946 0.00009 -0.00035 0.00073 0.00039 2.86984 R67 2.06961 -0.00000 -0.00021 0.00003 -0.00018 2.06944 R68 2.06580 -0.00000 0.00009 -0.00011 -0.00002 2.06579 R69 2.06762 -0.00001 0.00021 0.00002 0.00023 2.06785 R70 1.90885 0.00005 -0.00013 0.00005 -0.00007 1.90878 R71 1.91411 -0.00001 0.00015 -0.00007 0.00009 1.91420 R72 2.33230 -0.00022 0.00026 -0.00030 -0.00004 2.33226 R73 2.87421 -0.00012 0.00007 0.00020 0.00026 2.87447 R74 2.06961 -0.00001 -0.00018 -0.00000 -0.00018 2.06943 R75 2.06640 -0.00003 0.00010 -0.00022 -0.00012 2.06628 R76 2.06829 0.00001 0.00016 0.00003 0.00018 2.06848 R77 1.92114 0.00056 -0.00040 0.00041 0.00002 1.92115 R78 1.91083 0.00012 -0.00026 0.00030 0.00004 1.91087 R79 2.32512 0.00007 -0.00007 0.00009 0.00002 2.32514 R80 2.86513 0.00005 -0.00032 0.00067 0.00035 2.86548 R81 2.06987 0.00001 -0.00014 0.00005 -0.00009 2.06978 R82 2.06553 -0.00002 0.00006 -0.00011 -0.00005 2.06548 R83 2.06685 0.00000 0.00013 0.00003 0.00017 2.06702 R84 1.90989 0.00004 0.00000 0.00006 0.00006 1.90995 R85 1.91158 -0.00012 0.00023 -0.00020 0.00002 1.91161 R86 2.32864 0.00025 0.00018 0.00023 0.00041 2.32906 R87 2.86882 0.00010 -0.00029 0.00068 0.00039 2.86921 R88 2.07054 -0.00000 -0.00001 0.00005 0.00003 2.07058 R89 2.06357 0.00009 0.00021 -0.00025 -0.00004 2.06354 R90 2.06827 -0.00004 -0.00007 -0.00005 -0.00012 2.06815 R91 1.90793 0.00008 -0.00019 0.00012 -0.00008 1.90786 R92 1.91013 -0.00001 0.00006 -0.00001 0.00005 1.91018 A1 2.04744 -0.00040 -0.00044 -0.00203 -0.00256 2.04488 A2 2.13633 0.00056 -0.00129 0.00246 0.00108 2.13741 A3 2.09770 -0.00016 0.00106 0.00001 0.00098 2.09868 A4 1.86771 0.00032 -0.00142 0.00114 -0.00028 1.86743 A5 1.94037 0.00022 -0.00184 0.00098 -0.00087 1.93951 A6 1.87072 -0.00030 0.00463 -0.00229 0.00235 1.87306 A7 1.94545 -0.00072 -0.00119 -0.00064 -0.00184 1.94361 A8 1.93659 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-3.09595 D88 -0.95001 0.00002 -0.01989 0.01501 -0.00488 -0.95489 D89 1.07022 -0.00015 -0.02006 0.01445 -0.00562 1.06460 D90 1.00434 0.00025 -0.02373 0.01983 -0.00390 1.00044 D91 -3.13671 0.00011 -0.02261 0.01764 -0.00498 3.14150 D92 -1.11649 -0.00005 -0.02278 0.01707 -0.00571 -1.12220 D93 -1.01681 0.00015 -0.02162 0.01729 -0.00432 -1.02113 D94 1.12532 0.00001 -0.02050 0.01510 -0.00540 1.11993 D95 -3.13763 -0.00016 -0.02067 0.01454 -0.00613 3.13942 D96 0.15533 -0.00022 0.00298 -0.01150 -0.00853 0.14681 D97 3.13296 -0.00031 0.00678 -0.01282 -0.00604 3.12691 D98 -3.05139 0.00029 -0.01098 0.01478 0.00380 -3.04759 D99 -0.07377 0.00020 -0.00717 0.01346 0.00629 -0.06748 D100 1.19447 -0.00032 -0.00749 0.00781 0.00033 1.19480 D101 -1.93800 -0.00057 -0.01023 0.00835 -0.00188 -1.93988 D102 -0.92040 -0.00006 -0.00787 0.01000 0.00213 -0.91827 D103 2.23031 -0.00031 -0.01061 0.01054 -0.00007 2.23024 D104 -2.95666 0.00009 -0.00757 0.01013 0.00256 -2.95409 D105 0.19406 -0.00015 -0.01031 0.01067 0.00036 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0.00084 2.95197 D124 3.13620 -0.00007 -0.00220 -0.00126 -0.00346 3.13273 D125 -0.19251 0.00054 -0.00320 0.00097 -0.00222 -0.19474 D126 -0.65372 -0.00041 -0.01860 0.00840 -0.01021 -0.66393 D127 -3.02820 0.00116 -0.00974 0.00920 -0.00052 -3.02872 D128 1.23358 0.00043 -0.01482 0.00706 -0.00778 1.22580 D129 2.71343 -0.00096 -0.01677 0.00592 -0.01086 2.70258 D130 0.33895 0.00061 -0.00791 0.00673 -0.00117 0.33778 D131 -1.68245 -0.00012 -0.01300 0.00458 -0.00843 -1.69088 D132 1.48611 -0.00006 -0.00928 0.00770 -0.00158 1.48453 D133 -0.68829 0.00000 -0.01169 0.01073 -0.00097 -0.68926 D134 -2.76898 -0.00016 -0.00992 0.00773 -0.00219 -2.77117 D135 -1.96555 0.00007 -0.00486 0.02310 0.01824 -1.94731 D136 2.14323 0.00013 -0.00728 0.02613 0.01885 2.16208 D137 0.06254 -0.00004 -0.00550 0.02313 0.01763 0.08017 D138 0.14851 -0.00009 -0.00784 -0.00430 -0.01215 0.13636 D139 -3.01947 -0.00007 0.00522 -0.01454 -0.00932 -3.02879 D140 2.97978 -0.00002 -0.00355 0.01119 0.00764 2.98742 D141 -0.18821 0.00001 0.00950 0.00096 0.01046 -0.17774 D142 -3.00258 0.00007 0.00562 -0.01482 -0.00921 -3.01179 D143 0.16138 -0.00006 -0.00239 -0.01454 -0.01693 0.14445 D144 -0.80310 0.00006 0.00770 -0.01636 -0.00866 -0.81176 D145 2.36086 -0.00008 -0.00030 -0.01608 -0.01638 2.34448 D146 1.25174 -0.00002 0.00662 -0.01716 -0.01054 1.24121 D147 -1.86748 -0.00015 -0.00139 -0.01687 -0.01826 -1.88574 D148 -1.02022 -0.00050 -0.00632 0.00135 -0.00497 -1.02519 D149 1.08793 -0.00022 -0.00481 0.00307 -0.00174 1.08619 D150 3.10094 -0.00023 -0.00572 0.00318 -0.00253 3.09840 D151 3.03854 -0.00021 -0.01036 0.00495 -0.00541 3.03314 D152 -1.13649 0.00006 -0.00885 0.00667 -0.00218 -1.13867 D153 0.87652 0.00005 -0.00975 0.00678 -0.00297 0.87354 D154 1.02374 -0.00013 -0.00887 0.00635 -0.00252 1.02122 D155 3.13189 0.00014 -0.00737 0.00807 0.00071 3.13260 D156 -1.13829 0.00013 -0.00827 0.00818 -0.00009 -1.13837 D157 -0.03209 0.00006 -0.00204 0.00304 0.00099 -0.03110 D158 3.11064 0.00008 0.01185 -0.00203 0.00982 3.12046 D159 3.13265 -0.00007 -0.01035 0.00335 -0.00699 3.12566 D160 -0.00781 -0.00005 0.00355 -0.00171 0.00184 -0.00597 D161 -1.53841 0.00027 -0.00578 0.00273 -0.00305 -1.54145 D162 1.57202 0.00030 -0.00308 -0.00011 -0.00318 1.56884 D163 2.63299 -0.00006 -0.00739 0.00086 -0.00653 2.62646 D164 -0.53976 -0.00003 -0.00469 -0.00198 -0.00667 -0.54643 D165 0.58966 0.00006 -0.00622 0.00050 -0.00571 0.58395 D166 -2.58309 0.00009 -0.00351 -0.00234 -0.00585 -2.58894 D167 3.12114 0.00005 -0.00212 0.00110 -0.00102 3.12013 D168 -0.02698 0.00003 0.00114 -0.00133 -0.00020 -0.02718 D169 0.00396 0.00001 -0.00423 0.00331 -0.00091 0.00304 D170 3.13901 -0.00002 -0.00097 0.00088 -0.00009 3.13892 D171 -3.11856 0.00005 -0.00209 0.00404 0.00195 -3.11661 D172 0.01034 -0.00002 0.00448 -0.00272 0.00176 0.01210 D173 -0.00353 0.00005 0.00023 0.00159 0.00182 -0.00171 D174 3.12537 -0.00003 0.00681 -0.00517 0.00163 3.12700 D175 -0.00304 -0.00006 0.00694 -0.00728 -0.00034 -0.00338 D176 3.13436 0.00000 0.00038 0.00007 0.00044 3.13480 D177 -3.13817 -0.00004 0.00373 -0.00488 -0.00115 -3.13932 D178 -0.00077 0.00002 -0.00283 0.00247 -0.00037 -0.00113 D179 0.00180 -0.00008 0.00387 -0.00593 -0.00206 -0.00026 D180 -3.05625 -0.00004 0.00355 -0.01984 -0.01631 -3.07257 D181 -3.12799 -0.00001 -0.00225 0.00035 -0.00189 -3.12989 D182 0.09714 0.00003 -0.00258 -0.01356 -0.01615 0.08099 D183 0.00078 0.00009 -0.00659 0.00804 0.00145 0.00223 D184 3.05832 0.00028 -0.00595 0.02198 0.01601 3.07433 D185 -3.13650 0.00002 0.00016 0.00048 0.00064 -3.13586 D186 -0.07896 0.00022 0.00080 0.01442 0.01520 -0.06376 D187 1.69584 0.00077 0.02599 -0.01284 0.01317 1.70901 D188 -2.22353 -0.00084 0.01537 -0.01423 0.00111 -2.22242 D189 -0.31390 0.00007 0.02280 -0.01298 0.00983 -0.30408 D190 -1.34525 0.00069 0.02542 -0.02955 -0.00411 -1.34936 D191 1.01857 -0.00092 0.01480 -0.03095 -0.01617 1.00240 D192 2.92820 -0.00002 0.02223 -0.02970 -0.00746 2.92074 D193 -2.01166 -0.00004 -0.02070 -0.00118 -0.02189 -2.03355 D194 0.10591 -0.00004 -0.01975 -0.00135 -0.02111 0.08480 D195 2.23104 -0.00003 -0.02034 -0.00129 -0.02163 2.20941 D196 1.11527 -0.00003 -0.02014 -0.00072 -0.02086 1.09441 D197 -3.05034 -0.00003 -0.01920 -0.00089 -0.02008 -3.07042 D198 -0.92521 -0.00002 -0.01978 -0.00082 -0.02060 -0.94582 D199 -2.05508 -0.00007 -0.02459 -0.00091 -0.02550 -2.08058 D200 0.06277 -0.00004 -0.02373 -0.00063 -0.02435 0.03841 D201 2.18882 -0.00008 -0.02402 -0.00113 -0.02515 2.16368 D202 1.07912 0.00001 -0.02140 0.00295 -0.01845 1.06067 D203 -3.08621 0.00005 -0.02054 0.00324 -0.01730 -3.10351 D204 -0.96016 0.00001 -0.02083 0.00274 -0.01809 -0.97825 D205 -1.94665 -0.00004 -0.01595 0.00073 -0.01523 -1.96187 D206 0.16975 -0.00005 -0.01517 0.00046 -0.01471 0.15504 D207 2.29538 -0.00004 -0.01545 0.00050 -0.01495 2.28043 D208 1.16965 0.00000 -0.01560 0.00170 -0.01390 1.15576 D209 -2.99714 -0.00000 -0.01482 0.00144 -0.01338 -3.01051 D210 -0.87150 0.00001 -0.01509 0.00147 -0.01362 -0.88512 D211 -1.95872 0.00007 -0.00246 0.01442 0.01196 -1.94675 D212 0.16532 -0.00004 -0.00293 0.01371 0.01078 0.17610 D213 2.28840 0.00004 -0.00246 0.01467 0.01220 2.30060 D214 1.15669 0.00009 0.01052 0.00426 0.01478 1.17147 D215 -3.00246 -0.00001 0.01005 0.00354 0.01360 -2.98886 D216 -0.87938 0.00007 0.01052 0.00450 0.01502 -0.86436 Item Value Threshold Converged? Maximum Force 0.003686 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.272213 0.001800 NO RMS Displacement 0.056058 0.001200 NO Predicted change in Energy=-1.610521D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:10:09 2025, MaxMem= 4026531840 cpu: 2.8 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.319813 5.300105 -0.680916 2 6 0 2.061122 5.096054 -1.388242 3 6 0 1.473302 6.482933 -1.665184 4 8 0 1.350305 7.302613 -0.736543 5 6 0 1.089131 4.228423 -0.556694 6 16 0 -0.431903 3.774985 -1.507712 7 1 0 3.361256 6.068450 -0.024353 8 1 0 2.292622 4.575908 -2.320509 9 1 0 1.629808 3.321514 -0.272332 10 1 0 0.822510 4.764395 0.358639 11 7 0 -0.802796 9.040149 0.554132 12 6 0 -1.374317 8.040144 1.451197 13 6 0 -0.393323 7.653946 2.579603 14 8 0 -0.714706 7.758953 3.764348 15 6 0 -1.852282 6.842705 0.603287 16 16 0 -2.525495 5.422564 1.582631 17 1 0 -0.088755 8.722934 -0.097074 18 1 0 -2.219943 8.512369 1.951445 19 1 0 -2.622297 7.216239 -0.079044 20 1 0 -1.021782 6.484312 -0.007890 21 7 0 -3.121999 -3.963253 1.840896 22 6 0 -3.381320 -2.535107 1.751614 23 6 0 -4.216441 -2.152059 0.514685 24 8 0 -4.935863 -1.145886 0.547569 25 6 0 -2.026026 -1.776683 1.782359 26 6 0 -2.137708 -0.286833 1.759536 27 7 0 -2.647829 0.467520 2.802864 28 6 0 -1.805212 0.629350 0.794357 29 6 0 -2.622058 1.770005 2.446210 30 7 0 -2.117491 1.904650 1.227278 31 1 0 -2.165247 -4.290329 1.807834 32 1 0 -3.992155 -2.234363 2.608075 33 1 0 -1.494286 -2.101161 2.685554 34 1 0 -1.419855 -2.084591 0.923754 35 1 0 -2.978365 0.115478 3.692540 36 1 0 -1.369863 0.454357 -0.178540 37 1 0 -2.964714 2.572128 3.082440 38 7 0 -7.330712 0.395633 -0.265169 39 6 0 -7.670660 0.693487 -1.645304 40 6 0 -8.615185 -0.334318 -2.304452 41 8 0 -8.867122 -0.267770 -3.508587 42 6 0 -6.407019 0.857706 -2.528926 43 6 0 -5.481356 1.937193 -2.070092 44 7 0 -5.571756 3.264036 -2.457777 45 6 0 -4.422676 1.899018 -1.198774 46 6 0 -4.597329 3.963904 -1.834883 47 7 0 -3.879442 3.162072 -1.058191 48 1 0 -6.552908 -0.240925 -0.086899 49 1 0 -8.226001 1.637339 -1.623508 50 1 0 -5.855896 -0.089783 -2.535010 51 1 0 -6.741907 1.034483 -3.554332 52 1 0 -6.248077 3.651863 -3.103294 53 1 0 -4.033152 1.046872 -0.663544 54 1 0 -4.442540 5.023872 -1.968811 55 30 0 -2.152971 3.684538 0.068712 56 6 0 4.380597 4.455978 -0.817353 57 8 0 4.354288 3.479366 -1.569447 58 6 0 5.607976 4.807033 0.005214 59 1 0 6.435728 5.036692 -0.673998 60 1 0 5.455699 5.657068 0.675489 61 1 0 5.900307 3.933522 0.595917 62 7 0 1.140064 6.770064 -2.929694 63 1 0 1.186821 6.076162 -3.662212 64 1 0 0.703255 7.658872 -3.142492 65 6 0 -1.195301 10.342816 0.540660 66 8 0 -2.062638 10.797797 1.291604 67 6 0 -0.484956 11.222314 -0.477011 68 1 0 0.042609 12.022045 0.053403 69 1 0 0.231495 10.679931 -1.099994 70 1 0 -1.232632 11.695102 -1.121666 71 7 0 0.821200 7.205196 2.182606 72 1 0 1.091732 7.134639 1.205174 73 1 0 1.496364 6.952682 2.891755 74 6 0 -4.114606 -4.830539 2.211320 75 8 0 -5.272633 -4.445316 2.367823 76 6 0 -3.703851 -6.280234 2.381523 77 1 0 -4.178755 -6.878499 1.596552 78 1 0 -2.622859 -6.435144 2.335548 79 1 0 -4.078332 -6.642084 3.343431 80 7 0 -4.063368 -2.922958 -0.575101 81 1 0 -3.530359 -3.780874 -0.537645 82 1 0 -4.598655 -2.721262 -1.409416 83 6 0 -7.779496 1.177247 0.766686 84 8 0 -8.600798 2.082318 0.607539 85 6 0 -7.218726 0.832439 2.134875 86 1 0 -8.022764 0.421253 2.755369 87 1 0 -6.395860 0.116030 2.089467 88 1 0 -6.875050 1.753962 2.614908 89 7 0 -9.139151 -1.268003 -1.482312 90 1 0 -8.896321 -1.296550 -0.502772 91 1 0 -9.779147 -1.956088 -1.854747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0689959 0.0265395 0.0229246 Leave Link 202 at Sun Jan 5 00:10:09 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7541.4783425217 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6805 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.25D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 444 GePol: Fraction of low-weight points (<1% of avg) = 6.52% GePol: Cavity surface area = 861.883 Ang**2 GePol: Cavity volume = 969.700 Ang**3 Leave Link 301 at Sun Jan 5 00:10:09 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26682 LenP2D= 82018. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 785 785 785 785 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:10:10 2025, MaxMem= 4026531840 cpu: 21.6 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:10:10 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.012836 0.004102 -0.015617 Rot= 1.000000 -0.000020 -0.000577 0.000170 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39213270278 Leave Link 401 at Sun Jan 5 00:10:13 2025, MaxMem= 4026531840 cpu: 66.8 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138924075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.89D-14 for 6799. Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 6799 4799. Iteration 1 A^-1*A deviation from unit magnitude is 1.89D-14 for 6799. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-14 for 4866 4810. E= -3298.67823836515 DIIS: error= 1.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.67823836515 IErMin= 1 ErrMin= 1.54D-03 ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-03 BMatP= 5.76D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.763 Goal= None Shift= 0.000 GapD= 0.763 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.53D-04 MaxDP=1.01D-02 OVMax= 1.28D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.53D-04 CP: 1.00D+00 E= -3298.68860033466 Delta-E= -0.010361969502 Rises=F Damp=F DIIS: error= 2.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68860033466 IErMin= 2 ErrMin= 2.21D-04 ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-05 BMatP= 5.76D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 Coeff-Com: -0.710D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.708D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=1.47D-03 DE=-1.04D-02 OVMax= 2.79D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.92D-05 CP: 1.00D+00 1.08D+00 E= -3298.68869375038 Delta-E= -0.000093415720 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68869375038 IErMin= 3 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 7.21D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.408D-01 0.551D+00 0.490D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.407D-01 0.550D+00 0.491D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.37D-03 DE=-9.34D-05 OVMax= 2.30D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.49D-06 CP: 1.00D+00 1.09D+00 6.03D-01 E= -3298.68872572719 Delta-E= -0.000031976819 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68872572719 IErMin= 4 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 5.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: -0.112D-01 0.140D+00 0.329D+00 0.542D+00 Coeff-En: 0.000D+00 0.000D+00 0.218D+00 0.782D+00 Coeff: -0.112D-01 0.140D+00 0.329D+00 0.542D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=5.50D-04 DE=-3.20D-05 OVMax= 9.12D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.60D-06 CP: 1.00D+00 1.10D+00 7.00D-01 6.65D-01 E= -3298.68873542664 Delta-E= -0.000009699446 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68873542664 IErMin= 5 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02 0.126D-01 0.943D-01 0.217D+00 0.677D+00 Coeff: -0.149D-02 0.126D-01 0.943D-01 0.217D+00 0.677D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.13D-04 DE=-9.70D-06 OVMax= 1.37D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.79D-07 CP: 1.00D+00 1.10D+00 7.18D-01 7.13D-01 7.91D-01 E= -3298.68873569365 Delta-E= -0.000000267013 Rises=F Damp=F DIIS: error= 5.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68873569365 IErMin= 6 ErrMin= 5.65D-06 ErrMax= 5.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-08 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.681D-03-0.130D-01 0.801D-02 0.486D-01 0.392D+00 0.564D+00 Coeff: 0.681D-03-0.130D-01 0.801D-02 0.486D-01 0.392D+00 0.564D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.12D-07 MaxDP=3.01D-05 DE=-2.67D-07 OVMax= 5.09D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.46D-07 CP: 1.00D+00 1.10D+00 7.23D-01 7.20D-01 8.47D-01 CP: 6.50D-01 E= -3298.68873578105 Delta-E= -0.000000087393 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68873578105 IErMin= 7 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-09 BMatP= 9.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-03-0.738D-02-0.218D-02 0.103D-01 0.155D+00 0.289D+00 Coeff-Com: 0.555D+00 Coeff: 0.438D-03-0.738D-02-0.218D-02 0.103D-01 0.155D+00 0.289D+00 Coeff: 0.555D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=1.23D-05 DE=-8.74D-08 OVMax= 1.96D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.96D-08 CP: 1.00D+00 1.10D+00 7.22D-01 7.23D-01 8.64D-01 CP: 6.79D-01 7.57D-01 E= -3298.68873578647 Delta-E= -0.000000005428 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68873578647 IErMin= 8 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 5.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.203D-02-0.258D-02-0.223D-02 0.238D-01 0.724D-01 Coeff-Com: 0.319D+00 0.592D+00 Coeff: 0.137D-03-0.203D-02-0.258D-02-0.223D-02 0.238D-01 0.724D-01 Coeff: 0.319D+00 0.592D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.14D-08 MaxDP=4.59D-06 DE=-5.43D-09 OVMax= 8.53D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.40D-08 CP: 1.00D+00 1.10D+00 7.23D-01 7.24D-01 8.69D-01 CP: 6.95D-01 8.42D-01 7.43D-01 E= -3298.68873578717 Delta-E= -0.000000000697 Rises=F Damp=F DIIS: error= 4.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68873578717 IErMin= 9 ErrMin= 4.03D-07 ErrMax= 4.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-04-0.567D-04-0.124D-02-0.301D-02-0.997D-02-0.178D-02 Coeff-Com: 0.103D+00 0.350D+00 0.563D+00 Coeff: 0.155D-04-0.567D-04-0.124D-02-0.301D-02-0.997D-02-0.178D-02 Coeff: 0.103D+00 0.350D+00 0.563D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=1.30D-06 DE=-6.97D-10 OVMax= 2.79D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.10D+00 7.23D-01 7.24D-01 8.69D-01 CP: 7.02D-01 8.62D-01 7.98D-01 6.83D-01 E= -3298.68873578722 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 8.14D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68873578722 IErMin=10 ErrMin= 8.14D-08 ErrMax= 8.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-05 0.209D-03-0.346D-03-0.130D-02-0.778D-02-0.916D-02 Coeff-Com: 0.154D-01 0.108D+00 0.284D+00 0.611D+00 Coeff: -0.792D-05 0.209D-03-0.346D-03-0.130D-02-0.778D-02-0.916D-02 Coeff: 0.154D-01 0.108D+00 0.284D+00 0.611D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.31D-09 MaxDP=6.37D-07 DE=-5.28D-11 OVMax= 7.75D-07 Error on total polarization charges = 0.01305 SCF Done: E(RB3LYP) = -3298.68873579 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0283 KE= 3.207781720030D+03 PE=-2.285184025627D+04 EE= 8.803891457936D+03 Leave Link 502 at Sun Jan 5 00:11:28 2025, MaxMem= 4026531840 cpu: 1673.2 elap: 74.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:11:28 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= 42778 NPrTT= 267116 LenC2= 26682 LenP2D= 82018. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 315 Leave Link 701 at Sun Jan 5 00:11:31 2025, MaxMem= 4026531840 cpu: 70.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:11:31 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:11:43 2025, MaxMem= 4026531840 cpu: 298.6 elap: 12.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.23606396D+00-9.34301709D+00-2.40636078D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000194990 -0.000480561 -0.000299453 2 6 -0.000377682 -0.000091257 0.000174720 3 6 0.000149894 0.000615220 0.000802405 4 8 -0.000679094 0.000331099 0.000332038 5 6 -0.000476156 0.000117644 0.000150777 6 16 -0.000513071 -0.000399277 -0.000381713 7 1 0.000152622 -0.000137686 -0.000018943 8 1 0.000300841 0.000038877 0.000034446 9 1 0.000000415 -0.000020128 -0.000050122 10 1 0.000107693 -0.000147951 0.000015740 11 7 0.001317133 -0.000220491 -0.000147683 12 6 -0.000855886 -0.001201663 -0.000065414 13 6 -0.000557295 -0.000476140 0.000535111 14 8 -0.000012565 0.000238594 -0.000094426 15 6 0.000281554 0.000179325 0.000377415 16 16 -0.000041331 0.000362745 -0.000166528 17 1 -0.000177015 0.000462355 0.000093642 18 1 -0.000124857 0.000102153 0.000023334 19 1 -0.000090915 -0.000046431 -0.000039309 20 1 0.000020132 -0.000146295 -0.000292113 21 7 -0.000113611 -0.000219141 0.000002483 22 6 -0.000122986 0.000113640 -0.000053068 23 6 0.000024536 0.000201775 0.000189616 24 8 0.000077777 0.000046294 0.000055336 25 6 0.000029618 -0.000043400 0.000096014 26 6 0.000058504 0.000007111 0.000050556 27 7 0.000098321 -0.000011972 0.000090571 28 6 -0.000135767 -0.000055085 -0.000230722 29 6 -0.000016953 -0.000215238 -0.000060815 30 7 0.000165088 0.000042279 0.000439166 31 1 -0.000008062 -0.000002250 0.000054289 32 1 -0.000008174 0.000101818 -0.000018000 33 1 0.000106832 0.000004395 -0.000026065 34 1 -0.000063400 -0.000005871 -0.000035133 35 1 -0.000048366 -0.000009601 -0.000021232 36 1 -0.000044549 0.000056120 -0.000028205 37 1 -0.000078590 0.000017607 -0.000054266 38 7 -0.000323717 0.000006032 -0.000057701 39 6 -0.000185445 0.000399665 0.000249656 40 6 0.000272115 -0.000573558 -0.000004619 41 8 -0.000090751 0.000321661 -0.000063158 42 6 0.000003390 -0.000099118 -0.000121902 43 6 0.000073273 -0.000072680 0.000049053 44 7 -0.000193625 -0.000041198 0.000308626 45 6 0.000086275 -0.000161840 -0.000105249 46 6 -0.000176005 -0.000050249 0.000161981 47 7 0.000597513 0.000552427 -0.000547325 48 1 -0.000003639 0.000064979 0.000148804 49 1 0.000072511 -0.000022900 -0.000105018 50 1 -0.000034138 0.000096342 0.000089588 51 1 0.000060138 0.000003568 -0.000110857 52 1 0.000003377 -0.000024287 -0.000003900 53 1 -0.000077287 0.000018929 0.000090862 54 1 0.000046310 -0.000018499 -0.000087039 55 30 0.000329995 -0.000029293 0.000248213 56 6 -0.000122717 0.000246767 -0.000006965 57 8 0.000091455 -0.000017913 -0.000039865 58 6 -0.000023608 0.000043079 0.000035962 59 1 -0.000021632 -0.000029905 -0.000026304 60 1 0.000006108 0.000018712 -0.000019404 61 1 -0.000034653 0.000017288 0.000012112 62 7 -0.000070450 -0.000222977 -0.000374052 63 1 0.000049284 -0.000028967 -0.000105487 64 1 0.000014201 -0.000036094 0.000164651 65 6 0.000045141 0.000845822 -0.000414850 66 8 0.000326412 -0.000326470 -0.000022385 67 6 -0.000030052 -0.000132311 0.000151862 68 1 -0.000035506 0.000003714 -0.000010080 69 1 -0.000026108 -0.000056172 -0.000003978 70 1 -0.000031723 -0.000047662 -0.000003020 71 7 -0.000203815 -0.000289181 -0.000137573 72 1 0.000577657 0.000640242 -0.000661778 73 1 0.000035161 0.000071103 0.000144038 74 6 0.000158672 -0.000067799 -0.000112428 75 8 0.000001157 0.000051899 0.000028632 76 6 0.000002235 0.000064563 0.000039060 77 1 -0.000016198 0.000019831 0.000004651 78 1 0.000022895 -0.000009193 -0.000017885 79 1 0.000023252 0.000015692 0.000001855 80 7 0.000040496 -0.000125200 -0.000167507 81 1 -0.000016315 0.000006384 0.000012925 82 1 0.000066343 -0.000066768 0.000012815 83 6 0.000285317 0.000023526 -0.000145722 84 8 -0.000010195 -0.000052254 -0.000049032 85 6 0.000079792 0.000073731 -0.000081862 86 1 0.000009694 -0.000118120 0.000047876 87 1 -0.000039084 -0.000107372 0.000005287 88 1 -0.000112785 -0.000003454 -0.000027270 89 7 0.000045571 0.000075445 0.000057847 90 1 -0.000073374 0.000008383 0.000115393 91 1 -0.000012546 0.000033033 0.000018020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317133 RMS 0.000235316 Leave Link 716 at Sun Jan 5 00:11:43 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 0.004801880 RMS 0.000399854 Search for a local minimum. Step number 39 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39985D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 DE= -9.69D-05 DEPred=-1.61D-04 R= 6.02D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 6.7245D-01 6.4945D-01 Trust test= 6.02D-01 RLast= 2.16D-01 DXMaxT set to 6.49D-01 ITU= 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 ITU= -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00059 0.00161 0.00311 0.00374 0.00399 Eigenvalues --- 0.00425 0.00444 0.00458 0.00484 0.00493 Eigenvalues --- 0.00526 0.00553 0.00660 0.00660 0.00664 Eigenvalues --- 0.00695 0.00735 0.00851 0.00943 0.01144 Eigenvalues --- 0.01168 0.01274 0.01351 0.01398 0.01413 Eigenvalues --- 0.01421 0.01434 0.01442 0.01475 0.01506 Eigenvalues --- 0.01524 0.01599 0.01707 0.01842 0.02035 Eigenvalues --- 0.02076 0.02118 0.02135 0.02152 0.02172 Eigenvalues --- 0.02235 0.02252 0.02292 0.02339 0.02356 Eigenvalues --- 0.02409 0.02431 0.02449 0.02477 0.02528 Eigenvalues --- 0.02541 0.02549 0.02560 0.02588 0.02826 Eigenvalues --- 0.02989 0.03325 0.03547 0.03765 0.04072 Eigenvalues --- 0.04132 0.04175 0.04494 0.04563 0.04773 Eigenvalues --- 0.04999 0.05057 0.05205 0.05332 0.05378 Eigenvalues --- 0.05456 0.05524 0.05933 0.05969 0.06107 Eigenvalues --- 0.06348 0.06466 0.06552 0.06788 0.06878 Eigenvalues --- 0.06922 0.06948 0.06961 0.06986 0.07118 Eigenvalues --- 0.07274 0.07574 0.07585 0.07589 0.07668 Eigenvalues --- 0.09522 0.09695 0.09751 0.10466 0.11101 Eigenvalues --- 0.11442 0.11632 0.11972 0.12289 0.12929 Eigenvalues --- 0.13085 0.13462 0.14072 0.14720 0.14854 Eigenvalues --- 0.15233 0.15509 0.15666 0.15811 0.15881 Eigenvalues --- 0.15935 0.15944 0.15972 0.15989 0.15992 Eigenvalues --- 0.15997 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16005 0.16008 0.16013 0.16018 0.16023 Eigenvalues --- 0.16031 0.16090 0.16154 0.16267 0.16593 Eigenvalues --- 0.17227 0.17477 0.18003 0.18167 0.18773 Eigenvalues --- 0.19208 0.19517 0.20242 0.20979 0.21472 Eigenvalues --- 0.21792 0.21928 0.22048 0.22118 0.22139 Eigenvalues --- 0.22738 0.22812 0.23199 0.23476 0.23585 Eigenvalues --- 0.23736 0.23987 0.24559 0.24779 0.24892 Eigenvalues --- 0.24964 0.24970 0.24991 0.25000 0.25012 Eigenvalues --- 0.25087 0.25133 0.25146 0.25263 0.25398 Eigenvalues --- 0.25441 0.25615 0.26760 0.27717 0.28889 Eigenvalues --- 0.29079 0.29229 0.29294 0.29381 0.29546 Eigenvalues --- 0.30300 0.31150 0.31488 0.31532 0.31558 Eigenvalues --- 0.31634 0.31985 0.32377 0.33219 0.33330 Eigenvalues --- 0.33492 0.34531 0.34730 0.34769 0.34783 Eigenvalues --- 0.34807 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34821 0.34858 0.35366 Eigenvalues --- 0.35830 0.35910 0.35932 0.35985 0.35999 Eigenvalues --- 0.36012 0.36017 0.36031 0.36058 0.36094 Eigenvalues --- 0.36111 0.36114 0.36129 0.36157 0.36401 Eigenvalues --- 0.36446 0.36951 0.39121 0.41665 0.43021 Eigenvalues --- 0.44883 0.45494 0.45962 0.45968 0.45970 Eigenvalues --- 0.45972 0.45976 0.45985 0.46030 0.46187 Eigenvalues --- 0.47875 0.48223 0.50708 0.51241 0.51296 Eigenvalues --- 0.51368 0.51485 0.51596 0.53622 0.54045 Eigenvalues --- 0.54095 0.54589 0.54924 0.55325 0.55874 Eigenvalues --- 0.56160 0.56484 0.57597 0.58301 0.58339 Eigenvalues --- 0.61597 0.72650 0.91502 0.91529 0.91712 Eigenvalues --- 0.93072 0.96919 0.97406 0.97613 0.98018 Eigenvalues --- 1.89665 3.18644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 RFO step: Lambda=-3.55089898D-04. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -9.69D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1817566675D-01 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 4.64D-04 Info= 0 Equed=N FErr= 3.21D-13 BErr= 9.62D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.82469 0.81223 -0.42629 -0.21063 Iteration 1 RMS(Cart)= 0.03687376 RMS(Int)= 0.00018928 Iteration 2 RMS(Cart)= 0.00070259 RMS(Int)= 0.00004768 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00004768 ITry= 1 IFail=0 DXMaxC= 2.27D-01 DCOld= 1.00D+10 DXMaxT= 6.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75554 -0.00001 0.00012 0.00010 0.00022 2.75575 R2 1.91147 -0.00011 0.00013 -0.00005 0.00008 1.91155 R3 2.57477 -0.00025 -0.00056 0.00018 -0.00038 2.57439 R4 2.89422 0.00065 -0.00012 0.00032 0.00021 2.89443 R5 2.92085 -0.00045 0.00082 -0.00016 0.00066 2.92151 R6 2.06428 0.00002 0.00028 -0.00015 0.00013 2.06441 R7 2.35222 0.00053 0.00038 -0.00007 0.00032 2.35253 R8 2.53003 0.00023 -0.00091 0.00074 -0.00017 2.52986 R9 3.49655 -0.00014 -0.00000 -0.00018 -0.00018 3.49637 R10 2.06636 0.00000 -0.00012 0.00000 -0.00012 2.06624 R11 2.06680 -0.00009 0.00003 -0.00007 -0.00005 2.06675 R12 4.41378 -0.00121 0.00330 -0.00201 0.00129 4.41507 R13 2.75885 0.00112 -0.00151 0.00158 0.00007 2.75893 R14 1.92209 -0.00033 -0.00001 -0.00019 -0.00020 1.92189 R15 2.57113 0.00021 -0.00094 0.00045 -0.00049 2.57063 R16 2.91827 -0.00030 0.00134 -0.00145 -0.00011 2.91815 R17 2.91610 -0.00056 -0.00095 -0.00011 -0.00106 2.91504 R18 2.06000 0.00015 -0.00014 0.00012 -0.00001 2.05998 R19 2.32823 -0.00007 0.00032 -0.00014 0.00017 2.32840 R20 2.55920 0.00042 0.00012 0.00005 0.00017 2.55937 R21 3.49938 0.00015 -0.00059 -0.00024 -0.00083 3.49855 R22 2.06839 0.00007 -0.00002 0.00002 -0.00000 2.06838 R23 2.06293 0.00023 -0.00056 0.00035 -0.00021 2.06272 R24 4.41220 -0.00056 0.00288 -0.00138 0.00150 4.41370 R25 2.74812 0.00016 -0.00029 0.00018 -0.00011 2.74801 R26 1.91175 -0.00001 0.00009 -0.00004 0.00004 1.91180 R27 2.58739 -0.00020 -0.00011 -0.00003 -0.00014 2.58725 R28 2.91174 -0.00017 0.00004 -0.00039 -0.00035 2.91139 R29 2.93545 -0.00018 -0.00021 -0.00016 -0.00038 2.93508 R30 2.06758 0.00002 -0.00006 0.00008 0.00002 2.06760 R31 2.33825 -0.00001 0.00004 0.00004 0.00008 2.33834 R32 2.53910 0.00023 -0.00028 0.00051 0.00023 2.53933 R33 2.82364 -0.00007 0.00003 -0.00010 -0.00008 2.82356 R34 2.07336 0.00003 0.00000 0.00003 0.00004 2.07340 R35 2.06962 -0.00001 -0.00005 -0.00003 -0.00008 2.06955 R36 2.61698 -0.00002 0.00003 -0.00009 -0.00007 2.61691 R37 2.59211 0.00002 -0.00008 0.00008 -0.00000 2.59210 R38 2.55241 -0.00003 0.00011 -0.00024 -0.00013 2.55228 R39 1.91293 0.00000 0.00004 0.00003 0.00007 1.91300 R40 2.61256 0.00003 -0.00010 0.00013 0.00004 2.61260 R41 2.04115 -0.00000 0.00002 -0.00001 0.00001 2.04116 R42 2.50595 -0.00003 0.00015 -0.00005 0.00011 2.50605 R43 2.04021 0.00001 -0.00001 0.00000 -0.00000 2.04020 R44 4.01385 0.00021 -0.00110 0.00067 -0.00044 4.01341 R45 2.74437 -0.00016 -0.00008 -0.00013 -0.00021 2.74416 R46 1.92897 -0.00002 -0.00001 0.00007 0.00006 1.92903 R47 2.58903 -0.00037 -0.00048 0.00002 -0.00046 2.58857 R48 2.91716 -0.00005 0.00051 -0.00062 -0.00012 2.91704 R49 2.93032 0.00011 0.00045 -0.00020 0.00025 2.93057 R50 2.06986 -0.00006 0.00010 -0.00012 -0.00002 2.06984 R51 2.32816 0.00010 0.00001 -0.00004 -0.00004 2.32812 R52 2.55094 0.00005 0.00023 -0.00005 0.00018 2.55112 R53 2.82365 -0.00004 0.00005 -0.00018 -0.00013 2.82352 R54 2.07139 -0.00010 0.00029 -0.00020 0.00010 2.07149 R55 2.06565 0.00009 -0.00005 0.00011 0.00006 2.06571 R56 2.61779 -0.00014 -0.00022 0.00014 -0.00009 2.61770 R57 2.59207 0.00002 0.00016 -0.00039 -0.00023 2.59184 R58 2.55450 -0.00008 0.00008 -0.00005 0.00003 2.55453 R59 1.91275 -0.00001 0.00004 0.00002 0.00006 1.91281 R60 2.61177 0.00022 -0.00030 0.00003 -0.00026 2.61151 R61 2.03911 0.00000 0.00012 -0.00005 0.00007 2.03919 R62 2.50811 -0.00007 0.00017 -0.00000 0.00016 2.50827 R63 2.04005 -0.00000 -0.00006 0.00003 -0.00003 2.04002 R64 4.01920 -0.00023 -0.00258 -0.00266 -0.00524 4.01397 R65 2.32989 0.00004 -0.00003 0.00022 0.00019 2.33008 R66 2.86984 -0.00004 -0.00035 0.00025 -0.00011 2.86974 R67 2.06944 -0.00001 -0.00014 -0.00001 -0.00015 2.06929 R68 2.06579 0.00000 0.00002 -0.00006 -0.00004 2.06575 R69 2.06785 -0.00002 0.00013 0.00003 0.00016 2.06802 R70 1.90878 0.00010 -0.00010 0.00017 0.00007 1.90885 R71 1.91420 -0.00007 0.00007 -0.00005 0.00001 1.91421 R72 2.33226 -0.00036 0.00013 -0.00010 0.00003 2.33230 R73 2.87447 -0.00028 0.00008 -0.00020 -0.00013 2.87434 R74 2.06943 -0.00002 -0.00011 -0.00004 -0.00016 2.06927 R75 2.06628 0.00001 0.00005 -0.00007 -0.00001 2.06627 R76 2.06848 0.00000 0.00009 0.00009 0.00018 2.06865 R77 1.92115 0.00074 0.00046 0.00051 0.00096 1.92212 R78 1.91087 0.00011 -0.00010 0.00012 0.00002 1.91089 R79 2.32514 0.00002 -0.00004 0.00006 0.00002 2.32516 R80 2.86548 -0.00008 -0.00026 0.00025 -0.00001 2.86547 R81 2.06978 -0.00001 -0.00010 -0.00000 -0.00010 2.06967 R82 2.06548 0.00002 0.00002 -0.00003 -0.00000 2.06547 R83 2.06702 -0.00001 0.00008 0.00004 0.00013 2.06714 R84 1.90995 -0.00001 0.00000 -0.00000 0.00000 1.90995 R85 1.91161 -0.00006 0.00017 -0.00019 -0.00003 1.91158 R86 2.32906 -0.00003 0.00004 0.00006 0.00010 2.32916 R87 2.86921 -0.00004 -0.00012 0.00016 0.00004 2.86925 R88 2.07058 0.00006 0.00011 0.00004 0.00015 2.07073 R89 2.06354 0.00004 0.00016 -0.00015 0.00001 2.06355 R90 2.06815 -0.00005 -0.00011 0.00001 -0.00011 2.06804 R91 1.90786 0.00009 -0.00010 0.00009 -0.00001 1.90784 R92 1.91018 -0.00002 0.00002 -0.00001 0.00001 1.91019 A1 2.04488 0.00003 0.00009 -0.00070 -0.00068 2.04420 A2 2.13741 0.00027 -0.00121 0.00091 -0.00037 2.13704 A3 2.09868 -0.00030 0.00069 -0.00016 0.00045 2.09913 A4 1.86743 0.00052 -0.00182 0.00074 -0.00108 1.86634 A5 1.93951 0.00039 -0.00109 0.00108 -0.00002 1.93949 A6 1.87306 -0.00055 0.00252 -0.00191 0.00061 1.87367 A7 1.94361 -0.00125 0.00151 0.00042 0.00192 1.94553 A8 1.93714 0.00038 0.00038 -0.00108 -0.00070 1.93644 A9 1.90194 0.00054 -0.00144 0.00066 -0.00077 1.90117 A10 2.09362 0.00060 -0.00123 0.00134 0.00007 2.09369 A11 2.04938 -0.00057 0.00183 -0.00187 -0.00008 2.04930 A12 2.13983 -0.00003 -0.00092 0.00098 0.00003 2.13985 A13 1.95843 0.00063 0.00002 0.00137 0.00139 1.95982 A14 1.86976 0.00083 -0.00105 -0.00009 -0.00114 1.86862 A15 1.90548 -0.00112 0.00035 -0.00024 0.00011 1.90559 A16 1.91440 -0.00040 0.00026 -0.00097 -0.00071 1.91369 A17 1.92821 0.00004 0.00051 0.00015 0.00066 1.92887 A18 1.88529 0.00001 -0.00015 -0.00029 -0.00045 1.88485 A19 1.84245 -0.00480 0.00516 -0.00496 0.00020 1.84264 A20 2.04272 0.00021 -0.00111 0.00107 -0.00053 2.04219 A21 2.15192 0.00030 0.00064 0.00059 0.00074 2.15266 A22 2.08838 -0.00051 0.00204 -0.00159 -0.00004 2.08833 A23 1.95153 -0.00077 0.00370 -0.00393 -0.00023 1.95130 A24 1.89141 0.00066 -0.00111 0.00178 0.00067 1.89208 A25 1.86390 0.00021 -0.00045 0.00219 0.00174 1.86564 A26 1.98690 -0.00005 -0.00096 -0.00049 -0.00144 1.98545 A27 1.83982 0.00021 -0.00048 -0.00015 -0.00063 1.83919 A28 1.92626 -0.00027 -0.00068 0.00075 0.00007 1.92633 A29 2.11254 0.00016 -0.00097 0.00102 0.00005 2.11259 A30 2.02457 -0.00059 0.00185 -0.00264 -0.00079 2.02378 A31 2.14607 0.00043 -0.00086 0.00161 0.00075 2.14682 A32 2.00106 -0.00030 -0.00195 -0.00096 -0.00291 1.99815 A33 1.87090 0.00029 -0.00017 0.00057 0.00039 1.87129 A34 1.90366 0.00009 -0.00004 0.00167 0.00163 1.90528 A35 1.91309 0.00011 0.00044 0.00081 0.00125 1.91434 A36 1.89747 -0.00006 0.00196 -0.00263 -0.00067 1.89680 A37 1.87363 -0.00012 -0.00018 0.00072 0.00053 1.87417 A38 1.74158 -0.00284 0.00317 -0.00126 0.00191 1.74349 A39 2.07618 -0.00004 0.00028 -0.00023 0.00005 2.07623 A40 2.10528 0.00010 0.00001 0.00009 0.00010 2.10538 A41 2.08250 -0.00007 -0.00008 -0.00005 -0.00013 2.08237 A42 1.97151 0.00010 0.00019 -0.00051 -0.00032 1.97118 A43 1.89936 0.00001 0.00042 -0.00047 -0.00004 1.89932 A44 1.89804 0.00001 0.00004 0.00035 0.00039 1.89844 A45 1.94700 -0.00019 0.00106 -0.00063 0.00042 1.94743 A46 1.83120 0.00005 -0.00116 0.00130 0.00014 1.83135 A47 1.91495 0.00001 -0.00066 0.00005 -0.00060 1.91435 A48 2.08972 0.00000 -0.00122 0.00101 -0.00020 2.08952 A49 2.03390 -0.00020 0.00131 -0.00147 -0.00015 2.03375 A50 2.15837 0.00020 -0.00056 0.00099 0.00044 2.15881 A51 2.00568 -0.00023 -0.00011 -0.00038 -0.00049 2.00519 A52 1.86998 0.00016 -0.00016 0.00014 -0.00002 1.86997 A53 1.90723 -0.00001 0.00029 0.00004 0.00033 1.90756 A54 1.92162 0.00001 0.00076 -0.00077 -0.00001 1.92161 A55 1.88569 0.00012 -0.00075 0.00086 0.00011 1.88580 A56 1.86918 -0.00004 -0.00001 0.00013 0.00012 1.86930 A57 2.16416 -0.00013 0.00090 -0.00095 -0.00005 2.16411 A58 2.28977 0.00010 -0.00070 0.00068 -0.00002 2.28974 A59 1.82924 0.00003 -0.00019 0.00026 0.00007 1.82931 A60 1.89581 -0.00002 0.00017 -0.00013 0.00004 1.89584 A61 2.20555 0.00001 -0.00008 0.00007 -0.00001 2.20555 A62 2.18177 0.00002 -0.00008 0.00005 -0.00002 2.18175 A63 1.91882 -0.00003 0.00020 -0.00030 -0.00010 1.91871 A64 2.24372 0.00008 -0.00047 0.00027 -0.00020 2.24352 A65 2.12063 -0.00005 0.00026 0.00004 0.00030 2.12093 A66 1.92612 0.00005 -0.00019 0.00015 -0.00004 1.92608 A67 2.15890 0.00001 0.00012 0.00006 0.00018 2.15908 A68 2.19815 -0.00005 0.00007 -0.00021 -0.00014 2.19801 A69 1.85472 -0.00001 -0.00002 0.00005 0.00003 1.85475 A70 2.22177 -0.00025 0.00214 0.00012 0.00225 2.22402 A71 2.18966 0.00028 -0.00254 -0.00009 -0.00262 2.18704 A72 2.06262 0.00010 0.00003 0.00199 0.00197 2.06459 A73 2.12006 0.00012 0.00107 -0.00054 0.00048 2.12054 A74 2.06443 -0.00021 -0.00023 0.00006 -0.00023 2.06421 A75 1.99595 -0.00023 0.00219 -0.00138 0.00082 1.99676 A76 1.95250 0.00021 -0.00062 0.00082 0.00020 1.95270 A77 1.85095 0.00006 -0.00143 0.00132 -0.00011 1.85084 A78 1.90266 -0.00000 -0.00035 -0.00003 -0.00038 1.90228 A79 1.84628 0.00006 0.00010 -0.00038 -0.00028 1.84600 A80 1.91054 -0.00010 0.00006 -0.00038 -0.00031 1.91023 A81 2.10191 -0.00021 -0.00031 -0.00022 -0.00054 2.10137 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-0.00130 -0.00286 -0.00416 3.12150 D160 -0.00597 0.00006 0.00594 -0.00252 0.00341 -0.00256 D161 -1.54145 0.00018 -0.00578 0.00150 -0.00428 -1.54574 D162 1.56884 0.00014 -0.00343 -0.00237 -0.00579 1.56305 D163 2.62646 0.00011 -0.00587 0.00127 -0.00460 2.62186 D164 -0.54643 0.00007 -0.00352 -0.00259 -0.00611 -0.55254 D165 0.58395 0.00012 -0.00508 0.00133 -0.00375 0.58020 D166 -2.58894 0.00007 -0.00273 -0.00253 -0.00526 -2.59420 D167 3.12013 -0.00002 0.00097 -0.00230 -0.00132 3.11880 D168 -0.02718 -0.00003 0.00129 -0.00161 -0.00032 -0.02750 D169 0.00304 0.00001 -0.00086 0.00072 -0.00013 0.00291 D170 3.13892 0.00000 -0.00054 0.00141 0.00087 3.13979 D171 -3.11661 0.00005 -0.00343 0.00528 0.00185 -3.11476 D172 0.01210 -0.00006 0.00301 -0.00210 0.00091 0.01301 D173 -0.00171 0.00000 -0.00140 0.00198 0.00058 -0.00114 D174 3.12700 -0.00011 0.00504 -0.00540 -0.00037 3.12663 D175 -0.00338 -0.00001 0.00291 -0.00329 -0.00038 -0.00376 D176 3.13480 -0.00000 -0.00152 0.00198 0.00045 3.13526 D177 -3.13932 -0.00001 0.00260 -0.00397 -0.00136 -3.14069 D178 -0.00113 0.00000 -0.00183 0.00130 -0.00053 -0.00167 D179 -0.00026 -0.00001 0.00315 -0.00396 -0.00081 -0.00107 D180 -3.07257 -0.00017 0.00429 -0.01253 -0.00826 -3.08083 D181 -3.12989 0.00009 -0.00285 0.00290 0.00006 -3.12983 D182 0.08099 -0.00006 -0.00170 -0.00568 -0.00739 0.07360 D183 0.00223 0.00001 -0.00368 0.00440 0.00072 0.00295 D184 3.07433 0.00017 -0.00459 0.01275 0.00814 3.08247 D185 -3.13586 0.00000 0.00088 -0.00102 -0.00013 -3.13599 D186 -0.06376 0.00016 -0.00003 0.00734 0.00729 -0.05647 D187 1.70901 0.00101 0.01264 0.00376 0.01642 1.72543 D188 -2.22242 -0.00083 0.00710 0.00094 0.00802 -2.21440 D189 -0.30408 0.00025 0.01059 0.00380 0.01439 -0.28968 D190 -1.34936 0.00082 0.01389 -0.00639 0.00750 -1.34185 D191 1.00240 -0.00101 0.00835 -0.00922 -0.00089 1.00150 D192 2.92074 0.00007 0.01183 -0.00636 0.00548 2.92622 D193 -2.03355 -0.00002 -0.01376 -0.00286 -0.01662 -2.05017 D194 0.08480 -0.00003 -0.01312 -0.00296 -0.01608 0.06873 D195 2.20941 -0.00002 -0.01353 -0.00297 -0.01651 2.19290 D196 1.09441 -0.00003 -0.01367 -0.00269 -0.01636 1.07805 D197 -3.07042 -0.00004 -0.01303 -0.00278 -0.01581 -3.08623 D198 -0.94582 -0.00003 -0.01344 -0.00280 -0.01624 -0.96205 D199 -2.08058 -0.00002 -0.01591 -0.00340 -0.01930 -2.09989 D200 0.03841 0.00002 -0.01525 -0.00314 -0.01839 0.02002 D201 2.16368 -0.00003 -0.01548 -0.00371 -0.01919 2.14449 D202 1.06067 -0.00002 -0.01491 -0.00014 -0.01506 1.04562 D203 -3.10351 0.00002 -0.01425 0.00011 -0.01415 -3.11766 D204 -0.97825 -0.00004 -0.01448 -0.00046 -0.01494 -0.99319 D205 -1.96187 -0.00004 -0.01019 -0.00273 -0.01292 -1.97480 D206 0.15504 -0.00004 -0.00968 -0.00276 -0.01244 0.14260 D207 2.28043 -0.00004 -0.00987 -0.00287 -0.01274 2.26770 D208 1.15576 0.00001 -0.01046 -0.00068 -0.01114 1.14461 D209 -3.01051 0.00000 -0.00994 -0.00071 -0.01066 -3.02117 D210 -0.88512 0.00001 -0.01014 -0.00082 -0.01095 -0.89608 D211 -1.94675 0.00010 0.00286 0.00416 0.00703 -1.93973 D212 0.17610 0.00002 0.00280 0.00340 0.00620 0.18231 D213 2.30060 0.00010 0.00287 0.00412 0.00699 2.30759 D214 1.17147 0.00001 0.00382 0.00468 0.00850 1.17996 D215 -2.98886 -0.00008 0.00376 0.00392 0.00767 -2.98119 D216 -0.86436 0.00000 0.00383 0.00463 0.00846 -0.85590 Item Value Threshold Converged? Maximum Force 0.004802 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.226519 0.001800 NO RMS Displacement 0.036798 0.001200 NO Predicted change in Energy=-1.171664D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:11:43 2025, MaxMem= 4026531840 cpu: 3.5 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.304825 5.296610 -0.677222 2 6 0 2.045828 5.112998 -1.389823 3 6 0 1.467218 6.508897 -1.640164 4 8 0 1.356424 7.314221 -0.697310 5 6 0 1.068735 4.232861 -0.576959 6 16 0 -0.454617 3.805511 -1.536128 7 1 0 3.351732 6.057549 -0.012387 8 1 0 2.275161 4.610447 -2.332303 9 1 0 1.605445 3.317691 -0.312487 10 1 0 0.805505 4.750036 0.350065 11 7 0 -0.781226 9.039045 0.550497 12 6 0 -1.387515 8.046477 1.432942 13 6 0 -0.438464 7.646008 2.583394 14 8 0 -0.790588 7.742232 3.760215 15 6 0 -1.860414 6.855430 0.574274 16 16 0 -2.560131 5.441247 1.542770 17 1 0 -0.059750 8.711052 -0.086858 18 1 0 -2.238372 8.528496 1.914617 19 1 0 -2.615930 7.236376 -0.120057 20 1 0 -1.023315 6.489709 -0.023203 21 7 0 -3.105005 -3.949787 1.839469 22 6 0 -3.369331 -2.523007 1.744190 23 6 0 -4.209662 -2.149190 0.508195 24 8 0 -4.934990 -1.147167 0.539711 25 6 0 -2.016621 -1.760115 1.767275 26 6 0 -2.134047 -0.270827 1.739749 27 7 0 -2.642547 0.485157 2.782639 28 6 0 -1.809384 0.643181 0.769855 29 6 0 -2.623415 1.786425 2.421421 30 7 0 -2.124760 1.918765 1.199745 31 1 0 -2.147374 -4.274032 1.803393 32 1 0 -3.978163 -2.219707 2.601189 33 1 0 -1.480617 -2.079475 2.669797 34 1 0 -1.412368 -2.068776 0.907639 35 1 0 -2.968476 0.134856 3.674741 36 1 0 -1.378150 0.466137 -0.204509 37 1 0 -2.966020 2.589565 3.056391 38 7 0 -7.329129 0.385385 -0.256330 39 6 0 -7.679196 0.672801 -1.636033 40 6 0 -8.625369 -0.361301 -2.282706 41 8 0 -8.887710 -0.300087 -3.484881 42 6 0 -6.422092 0.834738 -2.529574 43 6 0 -5.496839 1.920533 -2.085258 44 7 0 -5.590853 3.243321 -2.485574 45 6 0 -4.435864 1.893008 -1.216522 46 6 0 -4.616324 3.951342 -1.872088 47 7 0 -3.895230 3.158419 -1.089099 48 1 0 -6.549413 -0.248578 -0.076995 49 1 0 -8.236850 1.615333 -1.616836 50 1 0 -5.867788 -0.110968 -2.532790 51 1 0 -6.764201 1.002643 -3.554123 52 1 0 -6.270274 3.623288 -3.132557 53 1 0 -4.043140 1.047149 -0.673632 54 1 0 -4.464295 5.010323 -2.016435 55 30 0 -2.177257 3.696136 0.038387 56 6 0 4.353302 4.437407 -0.812657 57 8 0 4.316603 3.466481 -1.571809 58 6 0 5.580470 4.763546 0.020312 59 1 0 6.420333 4.968457 -0.651783 60 1 0 5.442038 5.621003 0.684072 61 1 0 5.845480 3.886931 0.619406 62 7 0 1.127935 6.819150 -2.897488 63 1 0 1.160468 6.135538 -3.640426 64 1 0 0.693128 7.713181 -3.091736 65 6 0 -1.133298 10.353015 0.549675 66 8 0 -1.996459 10.824361 1.295349 67 6 0 -0.386828 11.222599 -0.450405 68 1 0 0.144002 12.011103 0.093225 69 1 0 0.331659 10.669048 -1.061086 70 1 0 -1.112763 11.710741 -1.108484 71 7 0 0.783142 7.193018 2.213571 72 1 0 1.083205 7.140946 1.243093 73 1 0 1.440384 6.937328 2.938267 74 6 0 -4.092881 -4.818389 2.219072 75 8 0 -5.251413 -4.436175 2.379249 76 6 0 -3.676075 -6.265431 2.396919 77 1 0 -4.162168 -6.872316 1.625608 78 1 0 -2.595570 -6.418405 2.335575 79 1 0 -4.034363 -6.618731 3.368204 80 7 0 -4.056299 -2.924476 -0.578584 81 1 0 -3.518747 -3.779466 -0.539160 82 1 0 -4.594102 -2.728583 -1.412646 83 6 0 -7.779795 1.167281 0.774165 84 8 0 -8.606841 2.067009 0.614051 85 6 0 -7.212018 0.831147 2.141646 86 1 0 -8.009560 0.409818 2.763856 87 1 0 -6.380324 0.125071 2.095099 88 1 0 -6.879702 1.757421 2.620403 89 7 0 -9.138470 -1.294149 -1.452642 90 1 0 -8.884826 -1.320770 -0.475799 91 1 0 -9.776434 -1.987974 -1.817855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0692644 0.0265363 0.0229364 Leave Link 202 at Sun Jan 5 00:11:44 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.2 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7545.0065742161 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6815 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.62D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 457 GePol: Fraction of low-weight points (<1% of avg) = 6.71% GePol: Cavity surface area = 861.305 Ang**2 GePol: Cavity volume = 969.112 Ang**3 Leave Link 301 at Sun Jan 5 00:11:44 2025, MaxMem= 4026531840 cpu: 0.6 elap: 0.4 (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= 42778 NPrTT= 267116 LenC2= 26696 LenP2D= 82077. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 785 785 785 785 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:11:45 2025, MaxMem= 4026531840 cpu: 21.4 elap: 1.2 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:11:45 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.006661 0.007485 -0.008237 Rot= 1.000000 0.000128 -0.000087 -0.000342 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39204592807 Leave Link 401 at Sun Jan 5 00:11:48 2025, MaxMem= 4026531840 cpu: 67.0 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139332675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.87D-14 for 6798. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-14 for 6798 5366. Iteration 1 A^-1*A deviation from unit magnitude is 1.35D-14 for 6798. Iteration 1 A^-1*A deviation from orthogonality is 1.09D-13 for 4844 4817. E= -3298.68488594737 DIIS: error= 1.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68488594737 IErMin= 1 ErrMin= 1.08D-03 ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-03 BMatP= 2.35D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.762 Goal= None Shift= 0.000 GapD= 0.762 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.37D-05 MaxDP=6.16D-03 OVMax= 1.04D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.37D-05 CP: 1.00D+00 E= -3298.68879137620 Delta-E= -0.003905428832 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68879137620 IErMin= 2 ErrMin= 1.62D-04 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-05 BMatP= 2.35D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: -0.612D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.611D-01 0.106D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=1.88D-03 DE=-3.91D-03 OVMax= 2.78D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 1.08D+00 E= -3298.68880244314 Delta-E= -0.000011066944 Rises=F Damp=F DIIS: error= 3.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68880244314 IErMin= 2 ErrMin= 1.62D-04 ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-05 BMatP= 3.07D-05 IDIUse=3 WtCom= 3.49D-01 WtEn= 6.51D-01 Coeff-Com: -0.440D-01 0.644D+00 0.400D+00 Coeff-En: 0.000D+00 0.391D+00 0.609D+00 Coeff: -0.154D-01 0.479D+00 0.536D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=2.17D-03 DE=-1.11D-05 OVMax= 3.28D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.01D-06 CP: 1.00D+00 1.09D+00 3.05D-01 E= -3298.68882451498 Delta-E= -0.000022071843 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68882451498 IErMin= 2 ErrMin= 1.62D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 3.07D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: -0.111D-01 0.136D+00 0.387D+00 0.488D+00 Coeff-En: 0.000D+00 0.000D+00 0.340D+00 0.660D+00 Coeff: -0.110D-01 0.136D+00 0.387D+00 0.488D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.95D-06 MaxDP=9.05D-04 DE=-2.21D-05 OVMax= 1.39D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 1.00D+00 1.09D+00 5.58D-01 5.83D-01 E= -3298.68884085421 Delta-E= -0.000016339229 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68884085421 IErMin= 5 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 2.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-02 0.126D-01 0.148D+00 0.226D+00 0.615D+00 Coeff: -0.178D-02 0.126D-01 0.148D+00 0.226D+00 0.615D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.13D-07 MaxDP=7.85D-05 DE=-1.63D-05 OVMax= 7.91D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.78D-07 CP: 1.00D+00 1.10D+00 5.74D-01 6.21D-01 7.75D-01 E= -3298.68884102665 Delta-E= -0.000000172437 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68884102665 IErMin= 6 ErrMin= 3.72D-06 ErrMax= 3.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D-03-0.115D-01 0.254D-01 0.517D-01 0.300D+00 0.634D+00 Coeff: 0.478D-03-0.115D-01 0.254D-01 0.517D-01 0.300D+00 0.634D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=2.65D-05 DE=-1.72D-07 OVMax= 3.88D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.10D+00 5.77D-01 6.31D-01 8.10D-01 CP: 7.23D-01 E= -3298.68884104650 Delta-E= -0.000000019849 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68884104650 IErMin= 7 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 2.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-03-0.715D-02 0.211D-02 0.101D-01 0.112D+00 0.339D+00 Coeff-Com: 0.544D+00 Coeff: 0.390D-03-0.715D-02 0.211D-02 0.101D-01 0.112D+00 0.339D+00 Coeff: 0.544D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.31D-08 MaxDP=6.00D-06 DE=-1.98D-08 OVMax= 1.31D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.18D-08 CP: 1.00D+00 1.10D+00 5.77D-01 6.33D-01 8.25D-01 CP: 7.60D-01 7.33D-01 E= -3298.68884104919 Delta-E= -0.000000002694 Rises=F Damp=F DIIS: error= 4.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68884104919 IErMin= 8 ErrMin= 4.58D-07 ErrMax= 4.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 2.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03-0.208D-02-0.213D-02-0.148D-02 0.170D-01 0.884D-01 Coeff-Com: 0.286D+00 0.614D+00 Coeff: 0.135D-03-0.208D-02-0.213D-02-0.148D-02 0.170D-01 0.884D-01 Coeff: 0.286D+00 0.614D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=3.01D-06 DE=-2.69D-09 OVMax= 6.13D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.18D-08 CP: 1.00D+00 1.10D+00 5.77D-01 6.33D-01 8.30D-01 CP: 7.82D-01 8.00D-01 7.77D-01 E= -3298.68884104933 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68884104933 IErMin= 9 ErrMin= 3.00D-07 ErrMax= 3.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-11 BMatP= 3.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-04-0.108D-03-0.169D-02-0.261D-02-0.805D-02-0.196D-02 Coeff-Com: 0.861D-01 0.380D+00 0.548D+00 Coeff: 0.204D-04-0.108D-03-0.169D-02-0.261D-02-0.805D-02-0.196D-02 Coeff: 0.861D-01 0.380D+00 0.548D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.08D-06 DE=-1.38D-10 OVMax= 2.13D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.14D-09 CP: 1.00D+00 1.10D+00 5.77D-01 6.33D-01 8.30D-01 CP: 7.87D-01 8.22D-01 8.47D-01 6.91D-01 E= -3298.68884104918 Delta-E= 0.000000000147 Rises=F Damp=F DIIS: error= 5.85D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3298.68884104933 IErMin=10 ErrMin= 5.85D-08 ErrMax= 5.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-12 BMatP= 7.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-05 0.208D-03-0.571D-03-0.110D-02-0.615D-02-0.121D-01 Coeff-Com: 0.629D-02 0.108D+00 0.265D+00 0.640D+00 Coeff: -0.648D-05 0.208D-03-0.571D-03-0.110D-02-0.615D-02-0.121D-01 Coeff: 0.629D-02 0.108D+00 0.265D+00 0.640D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.75D-09 MaxDP=3.08D-07 DE= 1.47D-10 OVMax= 6.83D-07 Error on total polarization charges = 0.01305 SCF Done: E(RB3LYP) = -3298.68884105 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0283 KE= 3.207786739059D+03 PE=-2.285890043308D+04 EE= 8.807418278757D+03 Leave Link 502 at Sun Jan 5 00:13:02 2025, MaxMem= 4026531840 cpu: 1663.7 elap: 74.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:13:02 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= 42778 NPrTT= 267116 LenC2= 26696 LenP2D= 82077. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 315 Leave Link 701 at Sun Jan 5 00:13:05 2025, MaxMem= 4026531840 cpu: 70.7 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:13:05 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:13:18 2025, MaxMem= 4026531840 cpu: 299.0 elap: 12.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.33787481D+00-9.38461577D+00-2.35461118D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000054910 -0.000476352 -0.000181048 2 6 -0.000216874 -0.000018013 0.000136964 3 6 0.000173872 0.000268204 0.000688090 4 8 -0.000329658 0.000265905 0.000067558 5 6 -0.000432143 0.000181708 0.000234241 6 16 -0.000520235 -0.000482392 -0.000458475 7 1 0.000099121 -0.000157074 -0.000009460 8 1 0.000257314 0.000061834 0.000023720 9 1 0.000021570 -0.000013019 -0.000065874 10 1 0.000076875 0.000037089 0.000024127 11 7 0.000934122 0.000062924 0.000052206 12 6 -0.000533019 -0.000818775 0.000062210 13 6 -0.000698404 -0.000400035 0.000458042 14 8 0.000236430 0.000197310 -0.000178318 15 6 0.000201620 0.000058803 0.000401391 16 16 -0.000365416 -0.000096996 -0.000283735 17 1 -0.000026738 0.000362188 -0.000181078 18 1 -0.000177704 0.000183443 -0.000029086 19 1 -0.000094459 -0.000109842 -0.000078171 20 1 -0.000013761 -0.000075911 -0.000223072 21 7 -0.000048882 -0.000252620 0.000010765 22 6 -0.000066061 0.000077637 -0.000000525 23 6 -0.000168942 -0.000001166 0.000194111 24 8 0.000368906 -0.000008424 0.000010904 25 6 0.000076579 0.000007316 0.000110856 26 6 0.000093696 0.000013794 0.000005095 27 7 0.000062171 -0.000040756 0.000146828 28 6 -0.000150790 -0.000036828 -0.000232451 29 6 0.000004314 -0.000193047 -0.000085170 30 7 0.000100158 0.000072933 0.000523447 31 1 -0.000023172 0.000013960 0.000061370 32 1 -0.000051386 0.000023955 -0.000044775 33 1 0.000106191 0.000009437 -0.000045661 34 1 -0.000041441 -0.000012478 -0.000050281 35 1 -0.000010811 0.000010619 -0.000031367 36 1 -0.000026138 0.000082324 -0.000024358 37 1 -0.000083375 0.000019419 -0.000059260 38 7 -0.000470946 -0.000144735 0.000103793 39 6 -0.000104311 0.000524631 0.000259196 40 6 0.000341286 -0.000641232 0.000069807 41 8 -0.000162629 0.000275938 -0.000056648 42 6 0.000060640 -0.000188338 -0.000244448 43 6 0.000052926 -0.000066702 0.000110808 44 7 -0.000245911 -0.000014441 0.000256710 45 6 0.000132181 -0.000264607 0.000090519 46 6 -0.000267242 -0.000087491 0.000218411 47 7 0.000541588 0.000650812 -0.000652747 48 1 -0.000014119 0.000063152 -0.000138344 49 1 0.000067835 -0.000024855 -0.000108689 50 1 -0.000065948 0.000126608 0.000145404 51 1 0.000002614 0.000052749 -0.000067945 52 1 0.000049489 -0.000052953 -0.000000032 53 1 -0.000125926 0.000029845 0.000031633 54 1 0.000054026 -0.000015848 -0.000080990 55 30 0.000641831 0.000361102 0.000158726 56 6 -0.000098367 0.000191869 -0.000128983 57 8 0.000096885 0.000007430 0.000006122 58 6 -0.000008265 0.000060927 0.000037428 59 1 -0.000016723 -0.000020810 -0.000019608 60 1 0.000031500 0.000023786 -0.000006605 61 1 -0.000038256 0.000013198 0.000007243 62 7 -0.000143308 -0.000215846 -0.000231062 63 1 0.000095078 -0.000069819 -0.000094514 64 1 0.000027112 -0.000008378 0.000103560 65 6 -0.000178560 0.000543238 -0.000399196 66 8 0.000203528 -0.000157222 0.000114883 67 6 0.000042297 -0.000095335 0.000170300 68 1 -0.000012311 0.000018502 -0.000036321 69 1 -0.000018421 -0.000070865 0.000009354 70 1 -0.000029888 -0.000039592 0.000000893 71 7 0.000180706 -0.000249941 -0.000313230 72 1 0.000205052 0.000354296 -0.000086925 73 1 0.000072734 0.000042033 0.000109334 74 6 0.000122189 -0.000057507 0.000014892 75 8 0.000004923 0.000025581 -0.000014746 76 6 -0.000001996 0.000059300 -0.000004143 77 1 -0.000005166 0.000007013 0.000009361 78 1 0.000017962 -0.000015508 -0.000024113 79 1 0.000016110 0.000030781 0.000000956 80 7 0.000014249 0.000080210 -0.000092933 81 1 0.000001399 0.000028203 0.000035172 82 1 0.000034627 -0.000077485 0.000018348 83 6 0.000361809 0.000226193 -0.000354381 84 8 -0.000098765 -0.000037290 0.000074490 85 6 -0.000031296 0.000049789 -0.000075870 86 1 0.000046164 -0.000119775 0.000054245 87 1 -0.000039530 -0.000118079 0.000017343 88 1 -0.000092633 -0.000006929 -0.000039012 89 7 0.000044988 0.000075774 -0.000022190 90 1 -0.000061136 0.000084759 0.000108737 91 1 -0.000020513 0.000036790 0.000006240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934122 RMS 0.000207892 Leave Link 716 at Sun Jan 5 00:13:18 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002910051 RMS 0.000277175 Search for a local minimum. Step number 40 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27717D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 DE= -1.05D-04 DEPred=-1.17D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.0922D+00 3.9203D-01 Trust test= 8.98D-01 RLast= 1.31D-01 DXMaxT set to 6.49D-01 ITU= 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 ITU= 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00090 0.00133 0.00312 0.00374 0.00401 Eigenvalues --- 0.00426 0.00443 0.00465 0.00486 0.00494 Eigenvalues --- 0.00535 0.00543 0.00660 0.00660 0.00664 Eigenvalues --- 0.00707 0.00724 0.00835 0.00948 0.01152 Eigenvalues --- 0.01234 0.01298 0.01352 0.01399 0.01410 Eigenvalues --- 0.01420 0.01434 0.01453 0.01499 0.01511 Eigenvalues --- 0.01525 0.01691 0.01764 0.01846 0.02055 Eigenvalues --- 0.02085 0.02123 0.02146 0.02155 0.02180 Eigenvalues --- 0.02256 0.02272 0.02291 0.02350 0.02360 Eigenvalues --- 0.02411 0.02438 0.02465 0.02486 0.02526 Eigenvalues --- 0.02543 0.02550 0.02559 0.02613 0.02822 Eigenvalues --- 0.03027 0.03218 0.03542 0.03678 0.04083 Eigenvalues --- 0.04125 0.04172 0.04490 0.04565 0.04785 Eigenvalues --- 0.05006 0.05049 0.05191 0.05299 0.05378 Eigenvalues --- 0.05486 0.05519 0.05921 0.05959 0.06112 Eigenvalues --- 0.06344 0.06452 0.06557 0.06841 0.06911 Eigenvalues --- 0.06939 0.06952 0.06962 0.06995 0.07191 Eigenvalues --- 0.07402 0.07573 0.07587 0.07589 0.07672 Eigenvalues --- 0.09545 0.09703 0.09888 0.10428 0.11121 Eigenvalues --- 0.11425 0.11860 0.11920 0.12271 0.12929 Eigenvalues --- 0.13087 0.13449 0.14186 0.14732 0.14854 Eigenvalues --- 0.15243 0.15511 0.15678 0.15813 0.15906 Eigenvalues --- 0.15941 0.15948 0.15974 0.15987 0.15991 Eigenvalues --- 0.15997 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16004 Eigenvalues --- 0.16008 0.16009 0.16015 0.16024 0.16026 Eigenvalues --- 0.16046 0.16077 0.16167 0.16254 0.16598 Eigenvalues --- 0.17314 0.17560 0.17921 0.18175 0.18723 Eigenvalues --- 0.19198 0.19622 0.20237 0.20891 0.21446 Eigenvalues --- 0.21771 0.21981 0.22038 0.22109 0.22148 Eigenvalues --- 0.22746 0.22819 0.23356 0.23474 0.23631 Eigenvalues --- 0.23767 0.23998 0.24562 0.24819 0.24904 Eigenvalues --- 0.24962 0.24968 0.24996 0.25001 0.25035 Eigenvalues --- 0.25084 0.25129 0.25213 0.25354 0.25421 Eigenvalues --- 0.25602 0.25806 0.26432 0.27769 0.28892 Eigenvalues --- 0.29045 0.29229 0.29355 0.29407 0.29593 Eigenvalues --- 0.30264 0.31166 0.31424 0.31518 0.31558 Eigenvalues --- 0.31606 0.31866 0.31986 0.33078 0.33348 Eigenvalues --- 0.33406 0.34450 0.34720 0.34756 0.34785 Eigenvalues --- 0.34807 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34816 0.34840 0.35164 Eigenvalues --- 0.35832 0.35852 0.35930 0.35978 0.35998 Eigenvalues --- 0.36015 0.36019 0.36032 0.36049 0.36094 Eigenvalues --- 0.36095 0.36111 0.36125 0.36139 0.36397 Eigenvalues --- 0.36447 0.36903 0.37971 0.41684 0.43088 Eigenvalues --- 0.44868 0.45475 0.45951 0.45968 0.45971 Eigenvalues --- 0.45972 0.45976 0.45986 0.46009 0.46307 Eigenvalues --- 0.47885 0.48221 0.50711 0.51242 0.51305 Eigenvalues --- 0.51377 0.51491 0.51593 0.53482 0.54068 Eigenvalues --- 0.54096 0.54551 0.54959 0.55356 0.55866 Eigenvalues --- 0.56159 0.56480 0.57641 0.58308 0.58410 Eigenvalues --- 0.60576 0.70628 0.91497 0.91528 0.91670 Eigenvalues --- 0.93074 0.97057 0.97406 0.97606 0.97967 Eigenvalues --- 1.95289 3.07569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 RFO step: Lambda=-2.24134718D-04. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -1.05D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1293873728D-01 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 2.64D-04 Info= 0 Equed=N FErr= 2.11D-13 BErr= 7.05D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.57837 -0.30209 0.28262 -0.57385 0.01495 Iteration 1 RMS(Cart)= 0.06559823 RMS(Int)= 0.00049741 Iteration 2 RMS(Cart)= 0.00217754 RMS(Int)= 0.00008681 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00008681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008681 ITry= 1 IFail=0 DXMaxC= 2.97D-01 DCOld= 1.00D+10 DXMaxT= 6.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75575 -0.00008 0.00031 -0.00008 0.00024 2.75599 R2 1.91155 -0.00012 0.00016 -0.00025 -0.00010 1.91145 R3 2.57439 -0.00019 -0.00061 -0.00024 -0.00085 2.57354 R4 2.89443 0.00020 0.00048 -0.00022 0.00026 2.89469 R5 2.92151 -0.00026 0.00102 -0.00057 0.00045 2.92196 R6 2.06441 0.00000 0.00026 -0.00003 0.00023 2.06463 R7 2.35253 0.00025 0.00036 -0.00032 0.00004 2.35258 R8 2.52986 0.00014 -0.00044 0.00046 0.00002 2.52988 R9 3.49637 0.00006 -0.00044 0.00012 -0.00032 3.49604 R10 2.06624 0.00001 -0.00021 0.00004 -0.00017 2.06607 R11 2.06675 0.00002 0.00004 0.00013 0.00017 2.06692 R12 4.41507 -0.00075 0.00382 -0.00389 -0.00007 4.41500 R13 2.75893 0.00096 -0.00151 0.00227 0.00077 2.75969 R14 1.92189 -0.00002 -0.00078 -0.00002 -0.00080 1.92109 R15 2.57063 0.00019 -0.00099 0.00056 -0.00043 2.57020 R16 2.91815 0.00000 0.00103 -0.00016 0.00087 2.91902 R17 2.91504 -0.00013 -0.00243 0.00051 -0.00192 2.91312 R18 2.05998 0.00021 -0.00020 0.00043 0.00023 2.06021 R19 2.32840 -0.00022 0.00031 -0.00027 0.00004 2.32844 R20 2.55937 0.00044 0.00014 0.00043 0.00057 2.55994 R21 3.49855 0.00004 -0.00147 0.00006 -0.00141 3.49714 R22 2.06838 0.00008 -0.00002 0.00015 0.00013 2.06851 R23 2.06272 0.00014 -0.00063 0.00042 -0.00021 2.06251 R24 4.41370 -0.00048 0.00387 -0.00243 0.00144 4.41514 R25 2.74801 0.00020 -0.00044 0.00067 0.00024 2.74825 R26 1.91180 -0.00003 0.00005 -0.00011 -0.00007 1.91173 R27 2.58725 -0.00015 -0.00001 -0.00020 -0.00020 2.58704 R28 2.91139 -0.00026 -0.00066 0.00012 -0.00054 2.91086 R29 2.93508 -0.00016 -0.00054 0.00012 -0.00042 2.93466 R30 2.06760 0.00000 0.00006 0.00005 0.00011 2.06771 R31 2.33834 -0.00022 0.00020 -0.00015 0.00005 2.33839 R32 2.53933 0.00002 -0.00015 0.00022 0.00007 2.53940 R33 2.82356 0.00009 -0.00007 -0.00008 -0.00015 2.82341 R34 2.07340 0.00001 -0.00003 0.00006 0.00003 2.07343 R35 2.06955 0.00002 -0.00010 0.00002 -0.00008 2.06947 R36 2.61691 0.00001 -0.00021 -0.00000 -0.00022 2.61670 R37 2.59210 0.00011 0.00007 0.00004 0.00011 2.59222 R38 2.55228 0.00001 -0.00015 -0.00015 -0.00029 2.55199 R39 1.91300 -0.00003 0.00008 -0.00009 -0.00001 1.91299 R40 2.61260 0.00011 -0.00001 0.00005 0.00004 2.61264 R41 2.04116 -0.00000 0.00004 -0.00002 0.00002 2.04118 R42 2.50605 -0.00003 0.00023 -0.00014 0.00009 2.50614 R43 2.04020 0.00001 -0.00002 0.00002 0.00000 2.04021 R44 4.01341 0.00036 -0.00118 0.00096 -0.00022 4.01319 R45 2.74416 -0.00041 -0.00045 -0.00026 -0.00071 2.74345 R46 1.92903 -0.00007 0.00002 -0.00009 -0.00007 1.92896 R47 2.58857 -0.00030 -0.00080 -0.00014 -0.00094 2.58762 R48 2.91704 -0.00002 -0.00005 0.00003 -0.00003 2.91701 R49 2.93057 0.00010 0.00032 -0.00006 0.00026 2.93083 R50 2.06984 -0.00006 0.00013 -0.00027 -0.00013 2.06971 R51 2.32812 0.00010 -0.00004 0.00004 0.00000 2.32812 R52 2.55112 -0.00007 0.00019 -0.00016 0.00003 2.55115 R53 2.82352 0.00006 -0.00021 -0.00002 -0.00023 2.82329 R54 2.07149 -0.00014 0.00033 -0.00033 0.00001 2.07150 R55 2.06571 0.00007 0.00003 0.00016 0.00019 2.06590 R56 2.61770 -0.00029 -0.00029 -0.00011 -0.00043 2.61727 R57 2.59184 0.00047 -0.00002 -0.00007 -0.00009 2.59175 R58 2.55453 -0.00032 0.00002 -0.00011 -0.00010 2.55443 R59 1.91281 -0.00005 0.00007 -0.00011 -0.00004 1.91276 R60 2.61151 0.00054 -0.00053 0.00059 0.00008 2.61159 R61 2.03919 -0.00005 0.00013 -0.00006 0.00007 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0.00115 0.00011 0.15383 D51 -2.98628 0.00027 -0.00364 0.00385 0.00021 -2.98607 D52 3.07506 -0.00021 0.00535 -0.00422 0.00113 3.07619 D53 -1.08038 -0.00017 0.00436 -0.00470 -0.00035 -1.08073 D54 0.94468 -0.00012 0.00594 -0.00457 0.00137 0.94605 D55 0.89268 0.00005 0.00360 -0.00215 0.00145 0.89414 D56 3.02043 0.00008 0.00261 -0.00263 -0.00002 3.02041 D57 -1.23770 0.00014 0.00419 -0.00249 0.00170 -1.23600 D58 -1.17025 -0.00001 0.00720 -0.00384 0.00335 -1.16690 D59 0.95749 0.00003 0.00621 -0.00433 0.00188 0.95937 D60 2.98255 0.00008 0.00778 -0.00419 0.00360 2.98615 D61 0.03228 0.00019 0.02470 -0.00078 0.02390 0.05618 D62 3.12142 -0.00019 -0.01025 -0.00602 -0.01625 3.10517 D63 -3.10770 0.00045 0.02205 0.00198 0.02401 -3.08369 D64 -0.01855 0.00008 -0.01291 -0.00326 -0.01615 -0.03470 D65 -2.70906 0.00040 0.01390 0.00052 0.01442 -2.69464 D66 1.47007 0.00016 0.01605 0.00002 0.01608 1.48615 D67 -0.57406 0.00030 0.01332 0.00171 0.01502 -0.55903 D68 0.45378 -0.00027 -0.04680 0.00273 -0.04403 0.40975 D69 2.73231 -0.00121 -0.04682 -0.00074 -0.04760 2.68471 D70 -1.74085 0.00053 -0.03878 0.00182 -0.03696 -1.77781 D71 2.05732 -0.00011 0.00370 -0.00341 0.00030 2.05761 D72 -0.11538 0.00012 0.00218 -0.00255 -0.00037 -0.11576 D73 -2.20024 0.00004 0.00330 -0.00263 0.00067 -2.19957 D74 -1.29502 -0.00016 0.00332 -0.00625 -0.00293 -1.29795 D75 2.81547 0.00007 0.00179 -0.00539 -0.00360 2.81186 D76 0.73061 -0.00001 0.00291 -0.00547 -0.00256 0.72805 D77 0.10824 0.00001 0.00067 0.00104 0.00171 0.10995 D78 -3.05519 0.00002 0.00184 0.00142 0.00327 -3.05192 D79 3.03835 -0.00003 0.00032 -0.00179 -0.00148 3.03688 D80 -0.12507 -0.00002 0.00149 -0.00141 0.00008 -0.12499 D81 2.65294 0.00016 -0.00540 0.01004 0.00464 2.65757 D82 -0.53721 0.00004 -0.00356 0.00138 -0.00217 -0.53938 D83 -1.48407 0.00014 -0.00478 0.01001 0.00522 -1.47884 D84 1.60898 0.00001 -0.00293 0.00135 -0.00159 1.60739 D85 0.58775 0.00008 -0.00559 0.00929 0.00370 0.59145 D86 -2.60239 -0.00004 -0.00374 0.00063 -0.00312 -2.60551 D87 -3.09444 0.00009 -0.00604 0.00383 -0.00221 -3.09665 D88 -0.95373 0.00006 -0.00631 0.00387 -0.00244 -0.95617 D89 1.06606 0.00004 -0.00636 0.00448 -0.00188 1.06418 D90 1.00210 0.00001 -0.00632 0.00289 -0.00343 0.99867 D91 -3.14038 -0.00002 -0.00660 0.00294 -0.00366 3.13914 D92 -1.12059 -0.00004 -0.00665 0.00355 -0.00310 -1.12369 D93 -1.01952 0.00010 -0.00607 0.00384 -0.00223 -1.02175 D94 1.12118 0.00007 -0.00634 0.00388 -0.00246 1.11872 D95 3.14097 0.00005 -0.00639 0.00449 -0.00190 3.13907 D96 0.14582 0.00006 -0.00378 0.00592 0.00214 0.14796 D97 3.12794 0.00005 0.00020 0.00588 0.00608 3.13402 D98 -3.04645 -0.00008 -0.00190 -0.00312 -0.00502 -3.05147 D99 -0.06432 -0.00009 0.00207 -0.00315 -0.00108 -0.06541 D100 1.19536 0.00002 0.00275 -0.00705 -0.00430 1.19106 D101 -1.93908 -0.00009 0.00224 -0.00565 -0.00341 -1.94249 D102 -0.91733 -0.00001 0.00366 -0.00761 -0.00395 -0.92129 D103 2.23142 -0.00012 0.00314 -0.00621 -0.00307 2.22835 D104 -2.95336 0.00003 0.00365 -0.00782 -0.00417 -2.95752 D105 0.19539 -0.00008 0.00314 -0.00642 -0.00328 0.19211 D106 -3.12620 -0.00029 0.00017 0.00152 0.00169 -3.12451 D107 0.02546 -0.00014 -0.00040 -0.00051 -0.00091 0.02455 D108 0.00983 -0.00020 0.00057 0.00044 0.00100 0.01083 D109 -3.12171 -0.00005 0.00000 -0.00160 -0.00160 -3.12330 D110 3.12317 0.00045 -0.00138 0.00218 0.00080 3.12396 D111 -0.01121 -0.00003 0.00035 -0.00193 -0.00158 -0.01278 D112 -0.01229 0.00035 -0.00182 0.00338 0.00156 -0.01073 D113 3.13652 -0.00012 -0.00009 -0.00073 -0.00081 3.13570 D114 -0.00386 -0.00003 0.00094 -0.00427 -0.00333 -0.00719 D115 -3.14012 0.00017 0.00176 -0.00076 0.00102 -3.13911 D116 3.12784 -0.00018 0.00150 -0.00227 -0.00077 3.12707 D117 -0.00842 0.00002 0.00232 0.00125 0.00357 -0.00485 D118 0.01023 -0.00038 0.00241 -0.00597 -0.00355 0.00668 D119 -2.93876 -0.00071 0.00600 -0.00906 -0.00304 -2.94180 D120 -3.13798 0.00006 0.00082 -0.00220 -0.00138 -3.13936 D121 0.19621 -0.00027 0.00441 -0.00528 -0.00087 0.19535 D122 -0.00380 0.00025 -0.00203 0.00622 0.00419 0.00038 D123 2.95043 0.00052 -0.00419 0.00874 0.00458 2.95500 D124 3.13231 0.00004 -0.00288 0.00261 -0.00027 3.13204 D125 -0.19664 0.00031 -0.00503 0.00513 0.00012 -0.19652 D126 -0.67450 -0.00006 -0.01619 0.00029 -0.01590 -0.69041 D127 -3.03411 0.00056 -0.00850 0.00007 -0.00841 -3.04252 D128 1.21684 0.00050 -0.01406 0.00014 -0.01394 1.20290 D129 2.69420 -0.00040 -0.01277 -0.00305 -0.01582 2.67838 D130 0.33459 0.00022 -0.00509 -0.00327 -0.00833 0.32626 D131 -1.69764 0.00016 -0.01065 -0.00320 -0.01386 -1.71151 D132 1.48326 0.00001 0.00091 0.00049 0.00139 1.48465 D133 -0.69084 -0.00000 0.00118 0.00102 0.00218 -0.68866 D134 -2.77242 -0.00003 0.00137 0.00064 0.00200 -2.77042 D135 -1.93972 0.00003 0.01717 0.00059 0.01777 -1.92195 D136 2.16937 0.00002 0.01744 0.00111 0.01856 2.18793 D137 0.08779 -0.00001 0.01763 0.00073 0.01838 0.10618 D138 0.13110 0.00003 -0.00646 -0.00213 -0.00858 0.12253 D139 -3.03256 -0.00011 -0.00882 -0.00102 -0.00984 -3.04240 D140 2.99137 0.00002 0.01010 -0.00209 0.00801 2.99938 D141 -0.17229 -0.00013 0.00774 -0.00099 0.00675 -0.16555 D142 -3.01539 -0.00015 -0.01338 -0.00081 -0.01418 -3.02958 D143 0.14058 0.00004 -0.01056 0.00600 -0.00456 0.13602 D144 -0.81478 -0.00002 -0.01303 -0.00150 -0.01453 -0.82931 D145 2.34119 0.00018 -0.01021 0.00531 -0.00491 2.33629 D146 1.23748 -0.00012 -0.01394 -0.00180 -0.01573 1.22175 D147 -1.88973 0.00008 -0.01111 0.00501 -0.00611 -1.89584 D148 -1.02584 -0.00026 0.00574 -0.00879 -0.00304 -1.02888 D149 1.08575 -0.00012 0.00683 -0.00903 -0.00220 1.08355 D150 3.09751 -0.00008 0.00597 -0.00800 -0.00203 3.09549 D151 3.03156 -0.00004 0.00422 -0.00730 -0.00307 3.02849 D152 -1.14004 0.00009 0.00531 -0.00755 -0.00223 -1.14227 D153 0.87173 0.00013 0.00445 -0.00651 -0.00206 0.86967 D154 1.02036 -0.00008 0.00543 -0.00727 -0.00184 1.01852 D155 3.13194 0.00005 0.00652 -0.00752 -0.00100 3.13094 D156 -1.13947 0.00010 0.00566 -0.00649 -0.00083 -1.14030 D157 -0.03498 -0.00000 -0.00571 -0.00158 -0.00729 -0.04227 D158 3.12415 -0.00013 0.00542 -0.00620 -0.00078 3.12336 D159 3.12150 0.00020 -0.00278 0.00548 0.00270 3.12420 D160 -0.00256 0.00007 0.00834 0.00087 0.00921 0.00665 D161 -1.54574 0.00040 -0.00827 0.00811 -0.00015 -1.54589 D162 1.56305 0.00039 -0.00761 0.00366 -0.00395 1.55910 D163 2.62186 0.00017 -0.00954 0.00838 -0.00116 2.62070 D164 -0.55254 0.00017 -0.00888 0.00393 -0.00495 -0.55749 D165 0.58020 0.00014 -0.00823 0.00746 -0.00077 0.57943 D166 -2.59420 0.00014 -0.00756 0.00301 -0.00456 -2.59876 D167 3.11880 -0.00000 0.00083 -0.00376 -0.00293 3.11587 D168 -0.02750 0.00000 0.00075 -0.00270 -0.00195 -0.02945 D169 0.00291 -0.00002 0.00032 -0.00030 0.00002 0.00294 D170 3.13979 -0.00001 0.00024 0.00076 0.00101 3.14080 D171 -3.11476 -0.00002 -0.00113 0.00326 0.00213 -3.11263 D172 0.01301 -0.00003 0.00298 -0.00231 0.00067 0.01368 D173 -0.00114 -0.00004 -0.00055 -0.00056 -0.00111 -0.00225 D174 3.12663 -0.00005 0.00356 -0.00613 -0.00257 3.12406 D175 -0.00376 0.00008 0.00002 0.00110 0.00112 -0.00265 D176 3.13526 -0.00000 -0.00149 0.00241 0.00091 3.13617 D177 -3.14069 0.00007 0.00010 0.00004 0.00015 -3.14054 D178 -0.00167 -0.00001 -0.00141 0.00136 -0.00006 -0.00173 D179 -0.00107 0.00009 0.00057 0.00122 0.00179 0.00072 D180 -3.08083 -0.00001 -0.00914 -0.01293 -0.02210 -3.10292 D181 -3.12983 0.00010 -0.00327 0.00640 0.00314 -3.12668 D182 0.07360 0.00000 -0.01298 -0.00775 -0.02074 0.05286 D183 0.00295 -0.00010 -0.00036 -0.00141 -0.00176 0.00119 D184 3.08247 0.00008 0.00963 0.01261 0.02220 3.10467 D185 -3.13599 -0.00002 0.00120 -0.00276 -0.00155 -3.13754 D186 -0.05647 0.00016 0.01119 0.01125 0.02242 -0.03406 D187 1.72543 0.00042 0.01945 0.00464 0.02411 1.74954 D188 -2.21440 -0.00015 0.00685 0.00737 0.01420 -2.20020 D189 -0.28968 0.00037 0.01563 0.00725 0.02290 -0.26678 D190 -1.34185 0.00026 0.00765 -0.01225 -0.00458 -1.34643 D191 1.00150 -0.00031 -0.00495 -0.00952 -0.01449 0.98701 D192 2.92622 0.00021 0.00383 -0.00964 -0.00580 2.92043 D193 -2.05017 -0.00002 -0.02744 -0.00135 -0.02879 -2.07896 D194 0.06873 -0.00002 -0.02640 -0.00145 -0.02785 0.04087 D195 2.19290 -0.00001 -0.02713 -0.00138 -0.02852 2.16439 D196 1.07805 -0.00003 -0.02693 -0.00153 -0.02845 1.04960 D197 -3.08623 -0.00003 -0.02589 -0.00163 -0.02752 -3.11375 D198 -0.96205 -0.00002 -0.02662 -0.00156 -0.02818 -0.99023 D199 -2.09989 0.00002 -0.03158 0.00236 -0.02922 -2.12911 D200 0.02002 0.00005 -0.03010 0.00266 -0.02744 -0.00742 D201 2.14449 -0.00001 -0.03109 0.00185 -0.02924 2.11525 D202 1.04562 -0.00005 -0.02593 -0.00121 -0.02713 1.01848 D203 -3.11766 -0.00001 -0.02444 -0.00091 -0.02535 3.14018 D204 -0.99319 -0.00007 -0.02543 -0.00171 -0.02715 -1.02034 D205 -1.97480 -0.00002 -0.01993 -0.00099 -0.02092 -1.99571 D206 0.14260 -0.00002 -0.01913 -0.00101 -0.02014 0.12247 D207 2.26770 -0.00002 -0.01952 -0.00111 -0.02063 2.24706 D208 1.14461 -0.00001 -0.01873 -0.00062 -0.01934 1.12527 D209 -3.02117 -0.00001 -0.01793 -0.00063 -0.01856 -3.03973 D210 -0.89608 -0.00001 -0.01832 -0.00074 -0.01906 -0.91514 D211 -1.93973 0.00013 0.01433 0.00400 0.01833 -1.92139 D212 0.18231 0.00004 0.01342 0.00288 0.01630 0.19861 D213 2.30759 0.00011 0.01444 0.00382 0.01826 2.32585 D214 1.17996 -0.00002 0.01198 0.00509 0.01707 1.19703 D215 -2.98119 -0.00010 0.01106 0.00397 0.01503 -2.96616 D216 -0.85590 -0.00004 0.01208 0.00490 0.01699 -0.83892 Item Value Threshold Converged? Maximum Force 0.002910 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.297321 0.001800 NO RMS Displacement 0.065678 0.001200 NO Predicted change in Energy=-1.017074D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:13:18 2025, MaxMem= 4026531840 cpu: 3.5 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.277205 5.262415 -0.668675 2 6 0 2.024695 5.112666 -1.400621 3 6 0 1.472357 6.522501 -1.632368 4 8 0 1.371960 7.316818 -0.679042 5 6 0 1.023119 4.232870 -0.617267 6 16 0 -0.500370 3.855048 -1.596467 7 1 0 3.328516 6.014700 0.005537 8 1 0 2.258348 4.624757 -2.349849 9 1 0 1.541199 3.302460 -0.369722 10 1 0 0.762915 4.734000 0.319478 11 7 0 -0.761045 9.046391 0.559037 12 6 0 -1.409070 8.050761 1.408421 13 6 0 -0.496661 7.613423 2.575587 14 8 0 -0.875901 7.696440 3.744985 15 6 0 -1.882497 6.882434 0.521135 16 16 0 -2.632809 5.475667 1.460703 17 1 0 -0.038089 8.713493 -0.073403 18 1 0 -2.262599 8.540656 1.877533 19 1 0 -2.613341 7.286533 -0.186497 20 1 0 -1.039501 6.505995 -0.060994 21 7 0 -3.047416 -3.920203 1.854329 22 6 0 -3.328902 -2.497133 1.751122 23 6 0 -4.193535 -2.141915 0.526813 24 8 0 -4.924498 -1.144088 0.562121 25 6 0 -1.984518 -1.719784 1.745938 26 6 0 -2.120050 -0.232433 1.704586 27 7 0 -2.626504 0.527539 2.745419 28 6 0 -1.817602 0.675541 0.721842 29 6 0 -2.629010 1.824928 2.370589 30 7 0 -2.142528 1.951544 1.143361 31 1 0 -2.086960 -4.234112 1.805261 32 1 0 -3.926375 -2.192160 2.615563 33 1 0 -1.431687 -2.023529 2.643706 34 1 0 -1.389411 -2.030346 0.880677 35 1 0 -2.939306 0.182064 3.644071 36 1 0 -1.394297 0.494033 -0.255187 37 1 0 -2.974050 2.630462 3.001196 38 7 0 -7.337922 0.376966 -0.259907 39 6 0 -7.705985 0.653279 -1.636795 40 6 0 -8.657898 -0.387200 -2.264502 41 8 0 -8.946099 -0.324831 -3.460682 42 6 0 -6.460530 0.810205 -2.547619 43 6 0 -5.533452 1.903264 -2.125902 44 7 0 -5.637284 3.221204 -2.538799 45 6 0 -4.464061 1.889487 -1.267294 46 6 0 -4.660318 3.940307 -1.942438 47 7 0 -3.927210 3.158363 -1.159380 48 1 0 -6.554029 -0.252731 -0.084000 49 1 0 -8.265075 1.594905 -1.618929 50 1 0 -5.903208 -0.133733 -2.549340 51 1 0 -6.815993 0.967731 -3.569373 52 1 0 -6.325464 3.590825 -3.182476 53 1 0 -4.063317 1.051708 -0.717704 54 1 0 -4.515253 4.998529 -2.098724 55 30 0 -2.226482 3.721174 -0.027712 56 6 0 4.306861 4.379628 -0.791754 57 8 0 4.260588 3.415242 -1.558845 58 6 0 5.525870 4.670482 0.066010 59 1 0 6.388787 4.831065 -0.588480 60 1 0 5.405745 5.542798 0.713757 61 1 0 5.741684 3.793808 0.684673 62 7 0 1.148742 6.857878 -2.887382 63 1 0 1.169354 6.183249 -3.639027 64 1 0 0.727010 7.760679 -3.069562 65 6 0 -1.045212 10.375331 0.614007 66 8 0 -1.884423 10.857388 1.379801 67 6 0 -0.255634 11.246345 -0.350760 68 1 0 0.291923 12.002337 0.221429 69 1 0 0.452680 10.685589 -0.966688 70 1 0 -0.955428 11.775268 -1.005852 71 7 0 0.725612 7.143844 2.228245 72 1 0 1.056735 7.121203 1.266259 73 1 0 1.364077 6.877623 2.965970 74 6 0 -4.017887 -4.795909 2.261142 75 8 0 -5.177544 -4.425070 2.438812 76 6 0 -3.580415 -6.235668 2.448094 77 1 0 -4.088957 -6.860376 1.706180 78 1 0 -2.501426 -6.379680 2.349651 79 1 0 -3.898902 -6.575272 3.438053 80 7 0 -4.048778 -2.922481 -0.557409 81 1 0 -3.501941 -3.771668 -0.520897 82 1 0 -4.598482 -2.735653 -1.385758 83 6 0 -7.792621 1.151691 0.773564 84 8 0 -8.631759 2.041219 0.618709 85 6 0 -7.214073 0.819205 2.137516 86 1 0 -7.999021 0.370136 2.756562 87 1 0 -6.364279 0.135424 2.083701 88 1 0 -6.907072 1.749775 2.624456 89 7 0 -9.154866 -1.318910 -1.423389 90 1 0 -8.882042 -1.345297 -0.451699 91 1 0 -9.796102 -2.015999 -1.776454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0690679 0.0265911 0.0229637 Leave Link 202 at Sun Jan 5 00:13:18 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7545.7257079352 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6826 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.19D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 473 GePol: Fraction of low-weight points (<1% of avg) = 6.93% GePol: Cavity surface area = 861.365 Ang**2 GePol: Cavity volume = 968.302 Ang**3 Leave Link 301 at Sun Jan 5 00:13:18 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26717 LenP2D= 82105. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 785 785 785 785 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:13:19 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:13:19 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.014216 0.009930 -0.018073 Rot= 1.000000 0.000262 -0.000358 -0.000347 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39235885604 Leave Link 401 at Sun Jan 5 00:13:22 2025, MaxMem= 4026531840 cpu: 66.8 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139782828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.42D-14 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 9.99D-15 for 4666 1682. Iteration 1 A^-1*A deviation from unit magnitude is 1.35D-14 for 568. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-14 for 6796 6484. E= -3298.67813517520 DIIS: error= 1.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.67813517520 IErMin= 1 ErrMin= 1.79D-03 ErrMax= 1.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-03 BMatP= 5.76D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.762 Goal= None Shift= 0.000 GapD= 0.762 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.57D-04 MaxDP=1.17D-02 OVMax= 1.86D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.57D-04 CP: 1.00D+00 E= -3298.68876512296 Delta-E= -0.010629947767 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68876512296 IErMin= 2 ErrMin= 2.24D-04 ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-05 BMatP= 5.76D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: -0.715D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.713D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=1.38D-03 DE=-1.06D-02 OVMax= 4.33D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.98D-05 CP: 1.00D+00 1.09D+00 E= -3298.68886332161 Delta-E= -0.000098198649 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68886332161 IErMin= 3 ErrMin= 1.92D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-05 BMatP= 6.99D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: -0.414D-01 0.558D+00 0.484D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.413D-01 0.557D+00 0.485D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.03D-03 DE=-9.82D-05 OVMax= 1.60D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.37D-06 CP: 1.00D+00 1.10D+00 6.24D-01 E= -3298.68889801409 Delta-E= -0.000034692475 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68889801409 IErMin= 4 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 4.99D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.113D-01 0.139D+00 0.315D+00 0.557D+00 Coeff-En: 0.000D+00 0.000D+00 0.175D+00 0.825D+00 Coeff: -0.112D-01 0.139D+00 0.314D+00 0.557D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=4.35D-04 DE=-3.47D-05 OVMax= 6.74D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.11D-06 CP: 1.00D+00 1.10D+00 6.95D-01 7.06D-01 E= -3298.68890607976 Delta-E= -0.000008065666 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68890607976 IErMin= 5 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-07 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.905D-02 0.102D+00 0.266D+00 0.624D+00 Coeff: -0.129D-02 0.905D-02 0.102D+00 0.266D+00 0.624D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=1.77D-04 DE=-8.07D-06 OVMax= 1.60D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.81D-07 CP: 1.00D+00 1.10D+00 7.19D-01 7.58D-01 7.53D-01 E= -3298.68890658260 Delta-E= -0.000000502849 Rises=F Damp=F DIIS: error= 5.45D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68890658260 IErMin= 6 ErrMin= 5.45D-06 ErrMax= 5.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-08 BMatP= 5.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.738D-03-0.141D-01 0.131D-01 0.693D-01 0.328D+00 0.603D+00 Coeff: 0.738D-03-0.141D-01 0.131D-01 0.693D-01 0.328D+00 0.603D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.26D-07 MaxDP=3.77D-05 DE=-5.03D-07 OVMax= 6.75D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.71D-07 CP: 1.00D+00 1.10D+00 7.26D-01 7.68D-01 7.96D-01 CP: 7.06D-01 E= -3298.68890665630 Delta-E= -0.000000073695 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68890665630 IErMin= 7 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-09 BMatP= 8.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.497D-03-0.830D-02-0.646D-03 0.175D-01 0.130D+00 0.325D+00 Coeff-Com: 0.535D+00 Coeff: 0.497D-03-0.830D-02-0.646D-03 0.175D-01 0.130D+00 0.325D+00 Coeff: 0.535D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=1.18D-05 DE=-7.37D-08 OVMax= 1.91D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.10D+00 7.25D-01 7.72D-01 8.11D-01 CP: 7.27D-01 7.69D-01 E= -3298.68890666324 Delta-E= -0.000000006945 Rises=F Damp=F DIIS: error= 8.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68890666324 IErMin= 8 ErrMin= 8.17D-07 ErrMax= 8.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 8.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-03-0.207D-02-0.246D-02-0.189D-02 0.157D-01 0.759D-01 Coeff-Com: 0.295D+00 0.619D+00 Coeff: 0.145D-03-0.207D-02-0.246D-02-0.189D-02 0.157D-01 0.759D-01 Coeff: 0.295D+00 0.619D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.72D-08 MaxDP=5.10D-06 DE=-6.94D-09 OVMax= 1.11D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.72D-08 CP: 1.00D+00 1.10D+00 7.25D-01 7.73D-01 8.15D-01 CP: 7.50D-01 8.50D-01 7.74D-01 E= -3298.68890666384 Delta-E= -0.000000000595 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68890666384 IErMin= 9 ErrMin= 3.33D-07 ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-04-0.921D-05-0.144D-02-0.388D-02-0.101D-01-0.310D-02 Coeff-Com: 0.988D-01 0.372D+00 0.548D+00 Coeff: 0.146D-04-0.921D-05-0.144D-02-0.388D-02-0.101D-01-0.310D-02 Coeff: 0.988D-01 0.372D+00 0.548D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=1.77D-06 DE=-5.95D-10 OVMax= 3.23D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.10D+00 7.26D-01 7.73D-01 8.15D-01 CP: 7.57D-01 8.69D-01 8.27D-01 6.65D-01 E= -3298.68890666441 Delta-E= -0.000000000577 Rises=F Damp=F DIIS: error= 6.21D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68890666441 IErMin=10 ErrMin= 6.21D-08 ErrMax= 6.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-05 0.225D-03-0.453D-03-0.173D-02-0.675D-02-0.991D-02 Coeff-Com: 0.158D-01 0.113D+00 0.268D+00 0.621D+00 Coeff: -0.849D-05 0.225D-03-0.453D-03-0.173D-02-0.675D-02-0.991D-02 Coeff: 0.158D-01 0.113D+00 0.268D+00 0.621D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.82D-09 MaxDP=6.65D-07 DE=-5.77D-10 OVMax= 9.86D-07 Error on total polarization charges = 0.01300 SCF Done: E(RB3LYP) = -3298.68890666 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0283 KE= 3.207787631021D+03 PE=-2.286034580912D+04 EE= 8.808143563497D+03 Leave Link 502 at Sun Jan 5 00:14:37 2025, MaxMem= 4026531840 cpu: 1688.0 elap: 75.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:14:37 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= 42778 NPrTT= 267116 LenC2= 26717 LenP2D= 82105. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 309 Leave Link 701 at Sun Jan 5 00:14:40 2025, MaxMem= 4026531840 cpu: 71.0 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:14:40 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:14:53 2025, MaxMem= 4026531840 cpu: 298.9 elap: 12.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.45450972D+00-9.38695206D+00-2.33453443D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000356642 -0.000242016 0.000010209 2 6 -0.000202833 -0.000098518 0.000023136 3 6 0.000816445 0.000433119 0.000688931 4 8 -0.000535805 0.000017120 0.000296494 5 6 -0.000173186 0.000237677 0.000372415 6 16 -0.000330438 -0.000523595 -0.000540963 7 1 0.000086378 -0.000073838 0.000045268 8 1 0.000137410 0.000024417 0.000056331 9 1 -0.000012548 -0.000069169 -0.000019289 10 1 0.000027508 0.000095368 -0.000032280 11 7 0.000678309 -0.000258955 0.000124794 12 6 -0.000139384 -0.000288021 0.000272294 13 6 -0.000782726 -0.000061426 0.000571150 14 8 0.000372628 0.000104855 -0.000372283 15 6 0.000097112 0.000117337 0.000377849 16 16 -0.000744132 -0.000746672 -0.000427727 17 1 0.000159446 0.000128119 -0.000560795 18 1 -0.000081839 0.000192998 0.000023068 19 1 -0.000145344 -0.000155153 -0.000031223 20 1 0.000076625 -0.000133901 -0.000156052 21 7 -0.000002398 -0.000177076 0.000003303 22 6 -0.000283001 -0.000218083 0.000212295 23 6 0.000454004 0.000701737 -0.000108962 24 8 -0.000150812 -0.000109368 -0.000216441 25 6 0.000113985 0.000145738 0.000032774 26 6 0.000189410 0.000012250 -0.000040006 27 7 -0.000150904 -0.000076266 0.000056183 28 6 0.000104686 -0.000030120 -0.000050066 29 6 0.000495124 -0.000004329 0.000116794 30 7 -0.000497445 0.000064578 0.000299527 31 1 0.000025730 0.000044824 0.000046651 32 1 -0.000091814 -0.000126777 -0.000043057 33 1 0.000090889 0.000002032 -0.000062604 34 1 -0.000020041 -0.000041796 -0.000090277 35 1 -0.000016160 0.000045992 -0.000016798 36 1 -0.000024506 0.000089994 -0.000021442 37 1 -0.000083154 0.000018052 -0.000057910 38 7 -0.000162467 -0.000620929 -0.000001742 39 6 0.000356679 0.000302515 -0.000013247 40 6 -0.000807224 0.000247515 0.000299177 41 8 0.000250718 -0.000151373 -0.000110155 42 6 0.000094093 -0.000132178 -0.000329742 43 6 0.000037685 -0.000052578 0.000345156 44 7 -0.000322684 0.000063851 0.000199698 45 6 0.000236626 -0.000306965 0.000060806 46 6 -0.000165281 -0.000239555 0.000108793 47 7 -0.000080899 0.000606756 -0.000312519 48 1 0.000064990 0.000088531 -0.000034560 49 1 0.000001810 -0.000096941 -0.000046273 50 1 -0.000072071 0.000083118 0.000174248 51 1 -0.000035110 0.000015151 -0.000028462 52 1 0.000079863 -0.000012558 -0.000031104 53 1 -0.000059962 -0.000006734 -0.000002559 54 1 0.000087688 -0.000007586 -0.000080583 55 30 0.001100820 0.000856201 0.000102556 56 6 0.000001408 0.000124547 -0.000355049 57 8 0.000136046 0.000017771 0.000059947 58 6 0.000012647 -0.000020241 0.000029041 59 1 -0.000015201 -0.000009961 -0.000013193 60 1 0.000038288 0.000019793 0.000000176 61 1 -0.000033492 -0.000007867 0.000013570 62 7 -0.000416574 -0.000243319 -0.000369597 63 1 0.000070970 -0.000038144 -0.000063022 64 1 0.000063854 0.000006769 0.000039098 65 6 -0.000023402 0.000508314 0.000087980 66 8 -0.000109176 -0.000046108 -0.000082505 67 6 -0.000029961 -0.000025570 0.000058089 68 1 -0.000000208 -0.000009954 -0.000030381 69 1 -0.000005216 -0.000050880 0.000010817 70 1 -0.000014716 0.000006788 -0.000020617 71 7 0.000526697 -0.000134842 -0.000737608 72 1 -0.000120127 0.000117488 0.000345981 73 1 0.000071083 0.000014545 0.000007507 74 6 0.000115590 0.000024218 -0.000001988 75 8 -0.000072533 -0.000037950 -0.000011039 76 6 -0.000052042 0.000029224 -0.000016437 77 1 -0.000000302 0.000001019 0.000015217 78 1 0.000007439 -0.000007631 -0.000033406 79 1 0.000006615 0.000027770 0.000015951 80 7 -0.000106080 -0.000093535 -0.000007896 81 1 -0.000051030 -0.000023237 0.000052172 82 1 -0.000017021 -0.000067560 0.000012005 83 6 0.000177480 0.000414664 -0.000058882 84 8 0.000034679 -0.000117892 0.000071138 85 6 -0.000064883 0.000072517 -0.000044913 86 1 0.000020232 -0.000081727 0.000028849 87 1 -0.000076681 -0.000043571 0.000041450 88 1 -0.000056140 0.000009421 -0.000027285 89 7 0.000327105 -0.000118887 -0.000137220 90 1 -0.000019838 0.000076771 0.000043865 91 1 -0.000031364 0.000029889 -0.000002592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100820 RMS 0.000239173 Leave Link 716 at Sun Jan 5 00:14:53 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003790293 RMS 0.000318657 Search for a local minimum. Step number 41 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31866D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 DE= -6.56D-05 DEPred=-1.02D-04 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 1.0922D+00 6.6439D-01 Trust test= 6.45D-01 RLast= 2.21D-01 DXMaxT set to 6.64D-01 ITU= 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 ITU= 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00084 0.00183 0.00311 0.00375 0.00401 Eigenvalues --- 0.00426 0.00441 0.00467 0.00486 0.00494 Eigenvalues --- 0.00533 0.00555 0.00660 0.00660 0.00664 Eigenvalues --- 0.00712 0.00723 0.00838 0.00973 0.01151 Eigenvalues --- 0.01228 0.01298 0.01358 0.01396 0.01412 Eigenvalues --- 0.01420 0.01435 0.01446 0.01489 0.01511 Eigenvalues --- 0.01557 0.01675 0.01812 0.01857 0.02052 Eigenvalues --- 0.02090 0.02125 0.02147 0.02179 0.02217 Eigenvalues --- 0.02260 0.02268 0.02311 0.02357 0.02371 Eigenvalues --- 0.02414 0.02441 0.02470 0.02486 0.02538 Eigenvalues --- 0.02542 0.02550 0.02590 0.02642 0.02797 Eigenvalues --- 0.03067 0.03197 0.03545 0.03640 0.04098 Eigenvalues --- 0.04129 0.04190 0.04483 0.04561 0.04783 Eigenvalues --- 0.04998 0.05045 0.05178 0.05290 0.05380 Eigenvalues --- 0.05472 0.05535 0.05930 0.05966 0.06132 Eigenvalues --- 0.06341 0.06445 0.06556 0.06837 0.06914 Eigenvalues --- 0.06938 0.06953 0.06963 0.06999 0.07185 Eigenvalues --- 0.07535 0.07574 0.07590 0.07593 0.07689 Eigenvalues --- 0.09547 0.09693 0.09971 0.10444 0.11123 Eigenvalues --- 0.11395 0.11830 0.11954 0.12323 0.12941 Eigenvalues --- 0.13089 0.13486 0.14239 0.14726 0.14884 Eigenvalues --- 0.15240 0.15506 0.15678 0.15815 0.15904 Eigenvalues --- 0.15948 0.15950 0.15974 0.15985 0.15991 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16004 Eigenvalues --- 0.16008 0.16009 0.16015 0.16024 0.16027 Eigenvalues --- 0.16044 0.16074 0.16163 0.16233 0.16606 Eigenvalues --- 0.17310 0.17551 0.17827 0.18187 0.18690 Eigenvalues --- 0.19372 0.19503 0.20241 0.20900 0.21491 Eigenvalues --- 0.21809 0.21987 0.22075 0.22133 0.22375 Eigenvalues --- 0.22748 0.22827 0.23404 0.23488 0.23622 Eigenvalues --- 0.23776 0.23988 0.24562 0.24839 0.24896 Eigenvalues --- 0.24961 0.24971 0.24996 0.25001 0.25034 Eigenvalues --- 0.25078 0.25160 0.25224 0.25337 0.25433 Eigenvalues --- 0.25623 0.26029 0.26379 0.27754 0.28910 Eigenvalues --- 0.29028 0.29238 0.29346 0.29414 0.29582 Eigenvalues --- 0.30247 0.31164 0.31495 0.31535 0.31559 Eigenvalues --- 0.31592 0.31983 0.32864 0.33064 0.33337 Eigenvalues --- 0.33510 0.34392 0.34729 0.34778 0.34786 Eigenvalues --- 0.34807 0.34809 0.34812 0.34813 0.34813 Eigenvalues --- 0.34814 0.34814 0.34827 0.34829 0.35210 Eigenvalues --- 0.35832 0.35902 0.35931 0.35980 0.35997 Eigenvalues --- 0.36015 0.36028 0.36041 0.36067 0.36089 Eigenvalues --- 0.36094 0.36111 0.36130 0.36161 0.36436 Eigenvalues --- 0.36448 0.36933 0.37981 0.41701 0.43098 Eigenvalues --- 0.44906 0.45517 0.45958 0.45968 0.45972 Eigenvalues --- 0.45973 0.45976 0.45985 0.46008 0.46602 Eigenvalues --- 0.47884 0.48223 0.50771 0.51243 0.51327 Eigenvalues --- 0.51383 0.51492 0.51658 0.53509 0.54069 Eigenvalues --- 0.54091 0.54547 0.54966 0.55382 0.55889 Eigenvalues --- 0.56161 0.56540 0.57619 0.58324 0.58481 Eigenvalues --- 0.60763 0.72296 0.91496 0.91531 0.91730 Eigenvalues --- 0.93058 0.97079 0.97431 0.97612 0.97972 Eigenvalues --- 2.02316 3.01820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 RFO step: Lambda=-1.04559084D-04. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -6.56D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3929262317D-02 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 1.27D-04 Info= 0 Equed=N FErr= 2.55D-13 BErr= 1.09D-16 DidBck=F Rises=F RFO-DIIS coefs: 0.82947 0.74448 -0.50256 -0.14121 0.01362 RFO-DIIS coefs: 0.05619 Iteration 1 RMS(Cart)= 0.01428604 RMS(Int)= 0.00003167 Iteration 2 RMS(Cart)= 0.00008240 RMS(Int)= 0.00001387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001387 ITry= 1 IFail=0 DXMaxC= 6.80D-02 DCOld= 1.00D+10 DXMaxT= 6.64D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75599 -0.00023 0.00008 -0.00043 -0.00035 2.75564 R2 1.91145 -0.00002 0.00005 -0.00015 -0.00011 1.91135 R3 2.57354 0.00005 0.00001 -0.00011 -0.00010 2.57344 R4 2.89469 0.00007 0.00016 -0.00025 -0.00009 2.89460 R5 2.92196 -0.00042 0.00020 -0.00035 -0.00014 2.92181 R6 2.06463 -0.00003 -0.00001 0.00002 0.00001 2.06465 R7 2.35258 0.00028 0.00011 -0.00013 -0.00001 2.35256 R8 2.52988 0.00037 0.00006 0.00019 0.00026 2.53014 R9 3.49604 0.00018 -0.00008 0.00019 0.00011 3.49616 R10 2.06607 0.00005 -0.00003 0.00012 0.00009 2.06616 R11 2.06692 0.00001 -0.00006 0.00016 0.00011 2.06703 R12 4.41500 -0.00070 0.00038 -0.00202 -0.00164 4.41336 R13 2.75969 0.00071 0.00007 0.00118 0.00126 2.76095 R14 1.92109 0.00042 -0.00007 0.00028 0.00021 1.92130 R15 2.57020 0.00041 -0.00008 0.00049 0.00041 2.57061 R16 2.91902 -0.00011 -0.00038 0.00055 0.00017 2.91919 R17 2.91312 0.00013 -0.00030 0.00032 0.00002 2.91314 R18 2.06021 0.00016 -0.00004 0.00031 0.00027 2.06048 R19 2.32844 -0.00046 0.00005 -0.00024 -0.00019 2.32824 R20 2.55994 0.00053 -0.00002 0.00037 0.00035 2.56029 R21 3.49714 0.00030 -0.00023 0.00029 0.00006 3.49720 R22 2.06851 0.00006 -0.00002 0.00016 0.00014 2.06865 R23 2.06251 0.00019 -0.00003 0.00015 0.00012 2.06263 R24 4.41514 -0.00085 0.00033 -0.00185 -0.00151 4.41363 R25 2.74825 0.00010 -0.00009 0.00018 0.00009 2.74834 R26 1.91173 0.00001 0.00002 -0.00004 -0.00002 1.91171 R27 2.58704 -0.00003 -0.00001 0.00004 0.00003 2.58707 R28 2.91086 0.00023 -0.00018 0.00031 0.00013 2.91099 R29 2.93466 0.00021 -0.00014 0.00059 0.00045 2.93511 R30 2.06771 -0.00002 0.00001 0.00000 0.00002 2.06773 R31 2.33839 -0.00000 0.00005 -0.00004 0.00001 2.33840 R32 2.53940 0.00004 0.00016 -0.00017 -0.00002 2.53938 R33 2.82341 -0.00009 -0.00003 0.00010 0.00007 2.82348 R34 2.07343 -0.00001 0.00001 -0.00003 -0.00002 2.07341 R35 2.06947 0.00007 -0.00003 0.00013 0.00010 2.06957 R36 2.61670 0.00016 -0.00003 0.00015 0.00012 2.61682 R37 2.59222 -0.00018 0.00001 -0.00002 -0.00001 2.59221 R38 2.55199 0.00006 -0.00006 0.00003 -0.00003 2.55196 R39 1.91299 -0.00003 0.00004 -0.00005 -0.00002 1.91297 R40 2.61264 -0.00011 0.00004 -0.00001 0.00002 2.61266 R41 2.04118 -0.00001 0.00000 0.00000 0.00000 2.04119 R42 2.50614 -0.00014 0.00003 -0.00019 -0.00015 2.50599 R43 2.04021 0.00001 -0.00000 0.00002 0.00001 2.04022 R44 4.01319 -0.00011 -0.00007 0.00040 0.00033 4.01352 R45 2.74345 0.00000 -0.00002 -0.00029 -0.00031 2.74314 R46 1.92896 -0.00001 0.00004 -0.00004 0.00000 1.92896 R47 2.58762 0.00014 -0.00006 0.00001 -0.00005 2.58757 R48 2.91701 0.00008 -0.00018 0.00028 0.00010 2.91712 R49 2.93083 -0.00002 0.00002 -0.00028 -0.00026 2.93057 R50 2.06971 -0.00009 0.00001 -0.00009 -0.00008 2.06963 R51 2.32812 0.00004 -0.00002 0.00008 0.00005 2.32817 R52 2.55115 -0.00016 0.00006 -0.00021 -0.00015 2.55100 R53 2.82329 0.00007 -0.00007 0.00010 0.00003 2.82332 R54 2.07150 -0.00011 0.00002 -0.00016 -0.00014 2.07136 R55 2.06590 0.00004 0.00001 0.00009 0.00011 2.06601 R56 2.61727 0.00005 0.00004 -0.00014 -0.00010 2.61717 R57 2.59175 -0.00003 -0.00014 0.00014 0.00000 2.59175 R58 2.55443 0.00001 0.00002 -0.00005 -0.00003 2.55440 R59 1.91276 -0.00004 0.00004 -0.00008 -0.00005 1.91272 R60 2.61159 0.00026 -0.00014 0.00051 0.00037 2.61195 R61 2.03926 -0.00002 0.00002 -0.00009 -0.00008 2.03918 R62 2.50847 -0.00014 0.00005 -0.00014 -0.00008 2.50840 R63 2.03995 0.00002 -0.00000 0.00001 0.00001 2.03995 R64 4.00421 0.00009 -0.00146 0.00079 -0.00066 4.00355 R65 2.33028 -0.00006 0.00009 -0.00017 -0.00008 2.33020 R66 2.86986 0.00002 -0.00001 0.00012 0.00011 2.86996 R67 2.06903 -0.00001 -0.00003 -0.00002 -0.00005 2.06898 R68 2.06572 0.00001 -0.00002 0.00002 -0.00000 2.06572 R69 2.06826 0.00001 0.00004 0.00001 0.00005 2.06831 R70 1.90902 0.00007 0.00002 0.00007 0.00009 1.90911 R71 1.91423 -0.00003 -0.00000 -0.00002 -0.00002 1.91420 R72 2.33218 0.00000 0.00001 -0.00008 -0.00007 2.33211 R73 2.87392 -0.00008 0.00001 -0.00021 -0.00021 2.87371 R74 2.06901 -0.00002 -0.00004 -0.00003 -0.00007 2.06894 R75 2.06623 0.00002 -0.00002 0.00002 0.00000 2.06623 R76 2.06890 0.00003 0.00005 0.00003 0.00008 2.06898 R77 1.92304 -0.00037 0.00040 -0.00068 -0.00028 1.92276 R78 1.91110 0.00005 0.00001 0.00008 0.00008 1.91118 R79 2.32512 0.00006 0.00003 -0.00006 -0.00003 2.32509 R80 2.86544 -0.00006 0.00006 -0.00016 -0.00010 2.86534 R81 2.06950 -0.00001 -0.00002 -0.00002 -0.00004 2.06946 R82 2.06547 0.00001 -0.00001 -0.00000 -0.00001 2.06546 R83 2.06731 0.00001 0.00004 -0.00000 0.00004 2.06735 R84 1.90992 -0.00001 0.00001 -0.00002 -0.00001 1.90990 R85 1.91156 -0.00001 -0.00004 0.00005 0.00002 1.91157 R86 2.32934 -0.00012 0.00004 -0.00010 -0.00006 2.32928 R87 2.86942 -0.00007 0.00005 -0.00010 -0.00005 2.86936 R88 2.07098 0.00003 0.00004 0.00004 0.00008 2.07105 R89 2.06370 -0.00004 -0.00005 0.00014 0.00010 2.06379 R90 2.06778 -0.00002 -0.00001 -0.00006 -0.00007 2.06771 R91 1.90788 0.00003 0.00000 0.00006 0.00006 1.90794 R92 1.91019 0.00000 0.00000 -0.00002 -0.00001 1.91018 A1 2.04256 0.00009 -0.00024 0.00042 0.00018 2.04274 A2 2.13816 0.00003 -0.00017 0.00067 0.00049 2.13865 A3 2.09901 -0.00011 0.00022 -0.00080 -0.00058 2.09843 A4 1.86617 0.00029 -0.00040 0.00167 0.00127 1.86744 A5 1.93956 0.00018 0.00012 -0.00012 -0.00000 1.93956 A6 1.87363 -0.00030 0.00001 -0.00140 -0.00139 1.87224 A7 1.94633 -0.00075 0.00085 -0.00150 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-0.00066 0.00177 0.00110 -3.12340 D107 0.02455 0.00006 -0.00038 0.00104 0.00065 0.02520 D108 0.01083 0.00001 -0.00073 0.00019 -0.00054 0.01029 D109 -3.12330 -0.00002 -0.00045 -0.00054 -0.00099 -3.12429 D110 3.12396 -0.00023 0.00007 -0.00206 -0.00199 3.12197 D111 -0.01278 -0.00003 0.00055 -0.00176 -0.00121 -0.01400 D112 -0.01073 -0.00014 0.00014 -0.00032 -0.00018 -0.01091 D113 3.13570 0.00007 0.00062 -0.00002 0.00061 3.13631 D114 -0.00719 0.00012 0.00110 0.00001 0.00110 -0.00608 D115 -3.13911 -0.00012 0.00029 -0.00096 -0.00067 -3.13978 D116 3.12707 0.00015 0.00082 0.00073 0.00155 3.12861 D117 -0.00485 -0.00008 0.00002 -0.00024 -0.00023 -0.00508 D118 0.00668 0.00021 0.00050 0.00033 0.00083 0.00751 D119 -2.94180 0.00018 0.00139 -0.00188 -0.00049 -2.94229 D120 -3.13936 0.00002 0.00006 0.00005 0.00012 -3.13924 D121 0.19535 -0.00001 0.00095 -0.00215 -0.00120 0.19415 D122 0.00038 -0.00020 -0.00098 -0.00020 -0.00118 -0.00080 D123 2.95500 -0.00033 -0.00163 0.00151 -0.00012 2.95488 D124 3.13204 0.00005 -0.00015 0.00080 0.00064 3.13269 D125 -0.19652 -0.00008 -0.00081 0.00251 0.00170 -0.19482 D126 -0.69041 -0.00041 -0.00197 -0.00053 -0.00251 -0.69291 D127 -3.04252 0.00025 -0.00052 -0.00275 -0.00327 -3.04579 D128 1.20290 0.00020 -0.00159 -0.00098 -0.00258 1.20032 D129 2.67838 -0.00038 -0.00106 -0.00288 -0.00394 2.67444 D130 0.32626 0.00028 0.00040 -0.00510 -0.00470 0.32156 D131 -1.71151 0.00023 -0.00068 -0.00333 -0.00401 -1.71552 D132 1.48465 0.00008 -0.00031 0.00030 -0.00001 1.48464 D133 -0.68866 -0.00001 -0.00036 0.00067 0.00030 -0.68836 D134 -2.77042 -0.00002 -0.00041 0.00071 0.00030 -2.77012 D135 -1.92195 0.00003 0.00270 -0.00665 -0.00394 -1.92589 D136 2.18793 -0.00006 0.00265 -0.00629 -0.00363 2.18430 D137 0.10618 -0.00007 0.00260 -0.00624 -0.00363 0.10254 D138 0.12253 0.00002 -0.00168 0.00411 0.00243 0.12496 D139 -3.04240 -0.00009 -0.00144 0.00145 0.00001 -3.04239 D140 2.99938 -0.00003 0.00150 -0.00310 -0.00160 2.99778 D141 -0.16555 -0.00014 0.00174 -0.00576 -0.00402 -0.16957 D142 -3.02958 0.00007 -0.00040 0.00714 0.00674 -3.02284 D143 0.13602 -0.00015 -0.00225 0.00453 0.00228 0.13831 D144 -0.82931 0.00021 -0.00016 0.00589 0.00572 -0.82359 D145 2.33629 -0.00001 -0.00200 0.00328 0.00127 2.33756 D146 1.22175 0.00014 -0.00039 0.00635 0.00596 1.22770 D147 -1.89584 -0.00008 -0.00224 0.00374 0.00150 -1.89434 D148 -1.02888 -0.00011 0.00002 -0.00226 -0.00224 -1.03112 D149 1.08355 -0.00009 0.00008 -0.00325 -0.00317 1.08038 D150 3.09549 -0.00006 -0.00016 -0.00235 -0.00252 3.09297 D151 3.02849 -0.00000 -0.00012 -0.00143 -0.00154 3.02695 D152 -1.14227 0.00001 -0.00006 -0.00242 -0.00247 -1.14474 D153 0.86967 0.00005 -0.00030 -0.00152 -0.00182 0.86785 D154 1.01852 0.00000 0.00015 -0.00194 -0.00179 1.01673 D155 3.13094 0.00002 0.00021 -0.00293 -0.00272 3.12822 D156 -1.14030 0.00005 -0.00003 -0.00204 -0.00207 -1.14237 D157 -0.04227 0.00017 -0.00054 0.00364 0.00311 -0.03917 D158 3.12336 0.00008 0.00180 -0.00008 0.00172 3.12509 D159 3.12420 -0.00005 -0.00244 0.00094 -0.00150 3.12270 D160 0.00665 -0.00014 -0.00011 -0.00278 -0.00289 0.00377 D161 -1.54589 0.00013 -0.00186 0.00422 0.00236 -1.54353 D162 1.55910 0.00017 -0.00242 0.00516 0.00274 1.56184 D163 2.62070 0.00012 -0.00196 0.00531 0.00335 2.62405 D164 -0.55749 0.00015 -0.00252 0.00625 0.00373 -0.55376 D165 0.57943 0.00002 -0.00162 0.00410 0.00247 0.58191 D166 -2.59876 0.00006 -0.00218 0.00504 0.00285 -2.59590 D167 3.11587 0.00007 -0.00022 0.00212 0.00189 3.11777 D168 -0.02945 -0.00001 -0.00002 -0.00084 -0.00086 -0.03031 D169 0.00294 0.00003 0.00022 0.00137 0.00159 0.00452 D170 3.14080 -0.00005 0.00042 -0.00159 -0.00117 3.13963 D171 -3.11263 -0.00005 0.00117 -0.00255 -0.00137 -3.11400 D172 0.01368 -0.00006 0.00001 -0.00140 -0.00139 0.01229 D173 -0.00225 -0.00003 0.00070 -0.00176 -0.00106 -0.00330 D174 3.12406 -0.00003 -0.00046 -0.00061 -0.00107 3.12299 D175 -0.00265 -0.00003 -0.00110 -0.00049 -0.00159 -0.00423 D176 3.13617 -0.00007 0.00019 -0.00226 -0.00206 3.13411 D177 -3.14054 0.00005 -0.00130 0.00244 0.00114 -3.13940 D178 -0.00173 0.00001 -0.00001 0.00067 0.00067 -0.00106 D179 0.00072 0.00001 -0.00136 0.00150 0.00014 0.00086 D180 -3.10292 -0.00007 -0.00248 -0.00129 -0.00375 -3.10667 D181 -3.12668 0.00002 -0.00029 0.00045 0.00015 -3.12653 D182 0.05286 -0.00006 -0.00140 -0.00234 -0.00373 0.04912 D183 0.00119 0.00001 0.00150 -0.00060 0.00089 0.00208 D184 3.10467 0.00005 0.00257 0.00213 0.00471 3.10938 D185 -3.13754 0.00005 0.00016 0.00121 0.00137 -3.13617 D186 -0.03406 0.00009 0.00123 0.00395 0.00519 -0.02886 D187 1.74954 0.00024 0.00349 -0.00279 0.00070 1.75024 D188 -2.20020 -0.00014 0.00072 0.00262 0.00334 -2.19686 D189 -0.26678 0.00012 0.00268 -0.00024 0.00244 -0.26434 D190 -1.34643 0.00016 0.00217 -0.00610 -0.00392 -1.35035 D191 0.98701 -0.00021 -0.00059 -0.00068 -0.00128 0.98573 D192 2.92043 0.00005 0.00137 -0.00355 -0.00218 2.91825 D193 -2.07896 -0.00004 -0.00366 -0.00301 -0.00666 -2.08563 D194 0.04087 -0.00003 -0.00356 -0.00295 -0.00651 0.03436 D195 2.16439 -0.00003 -0.00366 -0.00291 -0.00657 2.15782 D196 1.04960 -0.00001 -0.00355 -0.00223 -0.00578 1.04382 D197 -3.11375 -0.00001 -0.00345 -0.00217 -0.00563 -3.11938 D198 -0.99023 -0.00000 -0.00355 -0.00214 -0.00569 -0.99592 D199 -2.12911 -0.00003 -0.00493 -0.00085 -0.00579 -2.13490 D200 -0.00742 -0.00003 -0.00475 -0.00073 -0.00548 -0.01290 D201 2.11525 -0.00006 -0.00491 -0.00108 -0.00599 2.10926 D202 1.01848 0.00005 -0.00271 -0.00058 -0.00329 1.01519 D203 3.14018 0.00005 -0.00253 -0.00045 -0.00298 3.13720 D204 -1.02034 0.00002 -0.00269 -0.00080 -0.00349 -1.02383 D205 -1.99571 -0.00002 -0.00302 -0.00184 -0.00486 -2.00057 D206 0.12247 -0.00002 -0.00293 -0.00177 -0.00470 0.11776 D207 2.24706 -0.00002 -0.00300 -0.00181 -0.00481 2.24225 D208 1.12527 -0.00002 -0.00220 -0.00297 -0.00517 1.12010 D209 -3.03973 -0.00002 -0.00211 -0.00290 -0.00501 -3.04474 D210 -0.91514 -0.00002 -0.00218 -0.00294 -0.00512 -0.92025 D211 -1.92139 0.00008 0.00165 0.00285 0.00450 -1.91689 D212 0.19861 0.00003 0.00149 0.00222 0.00371 0.20232 D213 2.32585 0.00008 0.00166 0.00266 0.00431 2.33016 D214 1.19703 -0.00003 0.00188 0.00023 0.00211 1.19913 D215 -2.96616 -0.00008 0.00172 -0.00040 0.00132 -2.96484 D216 -0.83892 -0.00003 0.00189 0.00003 0.00192 -0.83700 Item Value Threshold Converged? Maximum Force 0.003790 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.067951 0.001800 NO RMS Displacement 0.014289 0.001200 NO Predicted change in Energy=-4.901346D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:14:53 2025, MaxMem= 4026531840 cpu: 3.6 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.267637 5.255844 -0.656402 2 6 0 2.018218 5.115213 -1.395041 3 6 0 1.473981 6.528045 -1.627393 4 8 0 1.367860 7.320714 -0.673326 5 6 0 1.007442 4.239696 -0.618894 6 16 0 -0.511996 3.867844 -1.606748 7 1 0 3.316377 5.999578 0.027338 8 1 0 2.255385 4.628276 -2.343904 9 1 0 1.520018 3.307025 -0.368218 10 1 0 0.744214 4.742234 0.316315 11 7 0 -0.752409 9.043440 0.559813 12 6 0 -1.411384 8.051891 1.406685 13 6 0 -0.504451 7.606075 2.575031 14 8 0 -0.886703 7.684042 3.743687 15 6 0 -1.892916 6.889113 0.516456 16 16 0 -2.650268 5.482534 1.450703 17 1 0 -0.034862 8.705181 -0.076113 18 1 0 -2.261496 8.549045 1.874693 19 1 0 -2.622507 7.299228 -0.189119 20 1 0 -1.053116 6.509955 -0.068640 21 7 0 -3.041311 -3.910124 1.851920 22 6 0 -3.323372 -2.487627 1.741917 23 6 0 -4.187806 -2.138202 0.515715 24 8 0 -4.915759 -1.137943 0.543931 25 6 0 -1.979197 -1.709476 1.732689 26 6 0 -2.116234 -0.222190 1.692672 27 7 0 -2.620807 0.536170 2.735678 28 6 0 -1.819383 0.686930 0.709286 29 6 0 -2.627026 1.833779 2.361705 30 7 0 -2.146050 1.961920 1.132555 31 1 0 -2.080562 -4.223583 1.806000 32 1 0 -3.921276 -2.179344 2.604896 33 1 0 -1.422689 -2.013105 2.628210 34 1 0 -1.387110 -2.019367 0.865048 35 1 0 -2.930407 0.189629 3.635018 36 1 0 -1.399594 0.507233 -0.269596 37 1 0 -2.972088 2.638330 2.993567 38 7 0 -7.336125 0.368041 -0.257168 39 6 0 -7.708649 0.643499 -1.632855 40 6 0 -8.659634 -0.399673 -2.257628 41 8 0 -8.945841 -0.342367 -3.454567 42 6 0 -6.465423 0.803042 -2.546030 43 6 0 -5.541507 1.900095 -2.127693 44 7 0 -5.652645 3.217308 -2.540830 45 6 0 -4.468893 1.891351 -1.273046 46 6 0 -4.675459 3.940718 -1.950102 47 7 0 -3.936412 3.162592 -1.168895 48 1 0 -6.550019 -0.259767 -0.084392 49 1 0 -8.269917 1.583767 -1.614262 50 1 0 -5.904751 -0.138824 -2.545932 51 1 0 -6.823194 0.957235 -3.567548 52 1 0 -6.344249 3.583335 -3.182851 53 1 0 -4.063191 1.055677 -0.723967 54 1 0 -4.534327 4.999044 -2.109291 55 30 0 -2.237234 3.731385 -0.038546 56 6 0 4.298718 4.375888 -0.787021 57 8 0 4.256619 3.421177 -1.566293 58 6 0 5.514063 4.656344 0.079460 59 1 0 6.380739 4.819699 -0.569309 60 1 0 5.393167 5.523626 0.733791 61 1 0 5.724176 3.774021 0.692071 62 7 0 1.157376 6.865169 -2.883871 63 1 0 1.181846 6.191648 -3.636460 64 1 0 0.738650 7.769115 -3.067235 65 6 0 -1.021368 10.375526 0.620238 66 8 0 -1.853810 10.864046 1.389255 67 6 0 -0.226013 11.240627 -0.344931 68 1 0 0.327881 11.992413 0.226630 69 1 0 0.477160 10.674218 -0.961578 70 1 0 -0.922304 11.774871 -0.999510 71 7 0 0.718473 7.136693 2.228991 72 1 0 1.054079 7.123921 1.268537 73 1 0 1.355261 6.868460 2.967496 74 6 0 -4.011890 -4.784244 2.261921 75 8 0 -5.172012 -4.413075 2.435716 76 6 0 -3.574523 -6.222888 2.457103 77 1 0 -4.085645 -6.852334 1.721017 78 1 0 -2.495906 -6.368063 2.356393 79 1 0 -3.890154 -6.555639 3.450320 80 7 0 -4.052081 -2.931664 -0.560272 81 1 0 -3.510461 -3.783813 -0.516015 82 1 0 -4.604591 -2.751496 -1.388239 83 6 0 -7.786173 1.144082 0.777316 84 8 0 -8.626616 2.032896 0.625744 85 6 0 -7.202936 0.811771 2.139282 86 1 0 -7.984853 0.359775 2.760103 87 1 0 -6.351813 0.129813 2.082409 88 1 0 -6.897054 1.742603 2.626342 89 7 0 -9.153648 -1.330776 -1.414234 90 1 0 -8.881240 -1.353220 -0.442297 91 1 0 -9.792987 -2.030538 -1.765428 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0692378 0.0265991 0.0229812 Leave Link 202 at Sun Jan 5 00:14:53 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7548.6515233513 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6827 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.46D-09 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 476 GePol: Fraction of low-weight points (<1% of avg) = 6.97% GePol: Cavity surface area = 860.753 Ang**2 GePol: Cavity volume = 967.809 Ang**3 Leave Link 301 at Sun Jan 5 00:14:53 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 26727 LenP2D= 82142. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 785 785 785 785 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:14:54 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:14:54 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.001506 0.004173 -0.006124 Rot= 1.000000 -0.000102 -0.000141 -0.000124 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39224888402 Leave Link 401 at Sun Jan 5 00:14:57 2025, MaxMem= 4026531840 cpu: 66.9 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139823787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.44D-14 for 854. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 4663 1681. Iteration 1 A^-1*A deviation from unit magnitude is 1.40D-14 for 854. Iteration 1 A^-1*A deviation from orthogonality is 4.13D-14 for 6797 6485. E= -3298.68817219305 DIIS: error= 5.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68817219305 IErMin= 1 ErrMin= 5.83D-04 ErrMax= 5.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-04 BMatP= 4.42D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.83D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.763 Goal= None Shift= 0.000 RMSDP=4.33D-05 MaxDP=3.72D-03 OVMax= 4.94D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.33D-05 CP: 1.00D+00 E= -3298.68895432289 Delta-E= -0.000782129842 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68895432289 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-06 BMatP= 4.42D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.619D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.619D-01 0.106D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.47D-06 MaxDP=7.09D-04 DE=-7.82D-04 OVMax= 9.11D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.69D-06 CP: 1.00D+00 1.08D+00 E= -3298.68895798571 Delta-E= -0.000003662819 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68895798571 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-06 BMatP= 7.07D-06 IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01 Coeff-Com: -0.446D-01 0.624D+00 0.421D+00 Coeff-En: 0.000D+00 0.321D+00 0.679D+00 Coeff: -0.214D-01 0.466D+00 0.555D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.64D-06 MaxDP=7.91D-04 DE=-3.66D-06 OVMax= 1.20D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.52D-06 CP: 1.00D+00 1.09D+00 3.51D-01 E= -3298.68896195932 Delta-E= -0.000003973610 Rises=F Damp=F DIIS: error= 8.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68896195932 IErMin= 4 ErrMin= 8.56D-05 ErrMax= 8.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-06 BMatP= 7.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.145D+00 0.401D+00 0.466D+00 Coeff: -0.124D-01 0.145D+00 0.401D+00 0.466D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=3.48D-04 DE=-3.97D-06 OVMax= 5.20D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.58D-07 CP: 1.00D+00 1.09D+00 6.03D-01 5.56D-01 E= -3298.68896583379 Delta-E= -0.000003874473 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68896583379 IErMin= 5 ErrMin= 3.23D-06 ErrMax= 3.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 5.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-02 0.186D-01 0.133D+00 0.183D+00 0.668D+00 Coeff: -0.229D-02 0.186D-01 0.133D+00 0.183D+00 0.668D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=4.08D-05 DE=-3.87D-06 OVMax= 3.98D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 1.09D+00 6.16D-01 5.91D-01 7.63D-01 E= -3298.68896585759 Delta-E= -0.000000023801 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68896585759 IErMin= 6 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-09 BMatP= 2.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.617D-03-0.128D-01 0.125D-01 0.316D-01 0.386D+00 0.582D+00 Coeff: 0.617D-03-0.128D-01 0.125D-01 0.316D-01 0.386D+00 0.582D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=8.28D-06 DE=-2.38D-08 OVMax= 1.40D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.38D-08 CP: 1.00D+00 1.09D+00 6.20D-01 5.98D-01 8.27D-01 CP: 6.79D-01 E= -3298.68896586471 Delta-E= -0.000000007123 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68896586471 IErMin= 7 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-10 BMatP= 8.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-03-0.843D-02-0.135D-02 0.616D-02 0.175D+00 0.331D+00 Coeff-Com: 0.497D+00 Coeff: 0.486D-03-0.843D-02-0.135D-02 0.616D-02 0.175D+00 0.331D+00 Coeff: 0.497D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=4.15D-06 DE=-7.12D-09 OVMax= 4.95D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.01D-08 CP: 1.00D+00 1.09D+00 6.19D-01 5.99D-01 8.49D-01 CP: 6.88D-01 6.92D-01 E= -3298.68896586538 Delta-E= -0.000000000669 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68896586538 IErMin= 8 ErrMin= 3.79D-07 ErrMax= 3.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-11 BMatP= 7.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-03-0.255D-02-0.269D-02-0.161D-02 0.351D-01 0.899D-01 Coeff-Com: 0.266D+00 0.616D+00 Coeff: 0.167D-03-0.255D-02-0.269D-02-0.161D-02 0.351D-01 0.899D-01 Coeff: 0.266D+00 0.616D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=1.29D-06 DE=-6.69D-10 OVMax= 2.05D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.09D+00 6.20D-01 6.00D-01 8.54D-01 CP: 7.06D-01 7.55D-01 7.89D-01 E= -3298.68896586529 Delta-E= 0.000000000093 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3298.68896586538 IErMin= 9 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 7.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-04-0.161D-03-0.135D-02-0.191D-02-0.690D-02 0.746D-03 Coeff-Com: 0.765D-01 0.355D+00 0.578D+00 Coeff: 0.222D-04-0.161D-03-0.135D-02-0.191D-02-0.690D-02 0.746D-03 Coeff: 0.765D-01 0.355D+00 0.578D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.70D-09 MaxDP=5.52D-07 DE= 9.28D-11 OVMax= 7.13D-07 Error on total polarization charges = 0.01300 SCF Done: E(RB3LYP) = -3298.68896587 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0283 KE= 3.207790009837D+03 PE=-2.286621665979D+04 EE= 8.811086160741D+03 Leave Link 502 at Sun Jan 5 00:16:07 2025, MaxMem= 4026531840 cpu: 1550.3 elap: 69.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:16:07 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= 42778 NPrTT= 267116 LenC2= 26727 LenP2D= 82142. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 307 Leave Link 701 at Sun Jan 5 00:16:10 2025, MaxMem= 4026531840 cpu: 70.7 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:16:10 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:16:22 2025, MaxMem= 4026531840 cpu: 298.4 elap: 12.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.46409198D+00-9.41902707D+00-2.30453761D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000410938 -0.000089183 0.000086830 2 6 -0.000040156 -0.000043633 -0.000113639 3 6 0.000234293 0.000115472 0.000416651 4 8 -0.000143034 -0.000030462 0.000109455 5 6 -0.000018871 0.000180378 0.000370637 6 16 -0.000220573 -0.000387569 -0.000422342 7 1 0.000130183 -0.000029278 0.000045585 8 1 0.000088162 -0.000001253 0.000093801 9 1 -0.000021562 -0.000074080 0.000007016 10 1 -0.000012749 0.000004069 -0.000043759 11 7 0.000295588 -0.000063679 0.000203886 12 6 0.000078577 0.000068875 0.000203291 13 6 -0.000476573 0.000087799 0.000440173 14 8 0.000199734 0.000041031 -0.000333310 15 6 0.000089289 0.000140059 0.000229992 16 16 -0.000710459 -0.000656617 -0.000383623 17 1 0.000156787 0.000069173 -0.000428405 18 1 -0.000037124 0.000102519 0.000015820 19 1 -0.000111797 -0.000094888 0.000027666 20 1 0.000111569 -0.000119336 -0.000075494 21 7 0.000005554 -0.000147293 -0.000046423 22 6 -0.000026725 -0.000049444 0.000149285 23 6 -0.000160836 -0.000031617 0.000039764 24 8 0.000209465 0.000012898 -0.000182699 25 6 0.000095821 0.000130882 0.000013402 26 6 0.000087174 -0.000024789 -0.000058803 27 7 -0.000076071 -0.000080744 0.000080537 28 6 0.000071421 -0.000006782 -0.000009120 29 6 0.000301063 0.000006486 0.000037052 30 7 -0.000285698 0.000061455 0.000299952 31 1 0.000041125 0.000027909 0.000026699 32 1 -0.000073563 -0.000061119 -0.000053096 33 1 0.000052242 -0.000004433 -0.000037531 34 1 -0.000020020 -0.000033107 -0.000044980 35 1 0.000020693 0.000028034 0.000000192 36 1 -0.000014819 0.000053206 -0.000003235 37 1 -0.000057097 0.000010583 -0.000039078 38 7 -0.000264435 -0.000454237 0.000090008 39 6 0.000191781 0.000367403 -0.000020082 40 6 -0.000185761 -0.000019586 0.000087965 41 8 -0.000002727 -0.000061956 -0.000019769 42 6 0.000036466 -0.000123374 -0.000333329 43 6 -0.000051616 -0.000037482 0.000386625 44 7 -0.000209420 0.000058832 0.000004111 45 6 0.000206493 -0.000178068 -0.000027253 46 6 -0.000196138 -0.000232036 0.000197641 47 7 -0.000118881 0.000429107 -0.000301403 48 1 0.000054128 0.000104796 -0.000047656 49 1 0.000006915 -0.000033071 0.000020377 50 1 -0.000060428 0.000044439 0.000099821 51 1 0.000025708 0.000007381 -0.000008720 52 1 0.000082118 -0.000006669 -0.000051393 53 1 -0.000053334 0.000000079 -0.000008618 54 1 0.000053499 0.000003400 -0.000030425 55 30 0.000960072 0.000726386 0.000076752 56 6 0.000123996 -0.000001700 -0.000304421 57 8 0.000091281 0.000009072 0.000020107 58 6 -0.000011392 0.000010414 0.000016733 59 1 -0.000018130 -0.000014789 -0.000009742 60 1 0.000028613 0.000020478 0.000002965 61 1 -0.000035959 -0.000009248 0.000010033 62 7 -0.000253685 -0.000106388 -0.000200672 63 1 0.000075087 0.000012147 -0.000016745 64 1 0.000074695 0.000020955 -0.000015907 65 6 -0.000251105 0.000117519 -0.000057998 66 8 -0.000102768 0.000059923 0.000061616 67 6 0.000060475 -0.000023445 0.000055837 68 1 0.000013170 -0.000002401 -0.000030133 69 1 0.000018183 -0.000030717 0.000016820 70 1 -0.000019128 -0.000003334 -0.000002159 71 7 0.000426138 -0.000169539 -0.000516940 72 1 -0.000143697 0.000020709 0.000256452 73 1 0.000034639 0.000020393 -0.000004000 74 6 0.000010025 -0.000028061 -0.000015662 75 8 -0.000079569 -0.000000014 0.000043882 76 6 0.000012334 0.000034512 -0.000012994 77 1 -0.000005472 0.000016560 0.000016469 78 1 0.000013238 -0.000013698 -0.000023289 79 1 0.000013074 0.000021584 0.000019517 80 7 0.000029819 0.000077994 -0.000072960 81 1 0.000029253 0.000041172 0.000023515 82 1 -0.000017642 -0.000022683 0.000035559 83 6 0.000001507 0.000177309 0.000030088 84 8 0.000064424 -0.000009654 -0.000009572 85 6 -0.000013858 0.000038826 -0.000009430 86 1 -0.000000276 -0.000046260 0.000002791 87 1 -0.000062803 0.000033214 0.000025151 88 1 -0.000024519 -0.000000275 -0.000006013 89 7 0.000178789 -0.000068170 -0.000095655 90 1 -0.000033713 0.000079720 0.000021447 91 1 -0.000049538 0.000031009 0.000008507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960072 RMS 0.000167794 Leave Link 716 at Sun Jan 5 00:16:22 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001863179 RMS 0.000183002 Search for a local minimum. Step number 42 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18300D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 DE= -5.92D-05 DEPred=-4.90D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.81D-02 DXNew= 1.1174D+00 2.0418D-01 Trust test= 1.21D+00 RLast= 6.81D-02 DXMaxT set to 6.64D-01 ITU= 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 ITU= 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00095 0.00173 0.00312 0.00352 0.00400 Eigenvalues --- 0.00421 0.00442 0.00458 0.00486 0.00492 Eigenvalues --- 0.00530 0.00565 0.00659 0.00660 0.00664 Eigenvalues --- 0.00714 0.00720 0.00855 0.00971 0.01124 Eigenvalues --- 0.01156 0.01299 0.01336 0.01374 0.01412 Eigenvalues --- 0.01421 0.01431 0.01444 0.01455 0.01508 Eigenvalues --- 0.01567 0.01687 0.01859 0.01901 0.02041 Eigenvalues --- 0.02079 0.02127 0.02142 0.02171 0.02218 Eigenvalues --- 0.02267 0.02282 0.02312 0.02354 0.02370 Eigenvalues --- 0.02405 0.02433 0.02469 0.02477 0.02538 Eigenvalues --- 0.02547 0.02555 0.02608 0.02712 0.02924 Eigenvalues --- 0.03081 0.03326 0.03546 0.03778 0.04093 Eigenvalues --- 0.04133 0.04343 0.04485 0.04578 0.04778 Eigenvalues --- 0.05008 0.05026 0.05183 0.05342 0.05385 Eigenvalues --- 0.05505 0.05540 0.05933 0.05969 0.06146 Eigenvalues --- 0.06343 0.06462 0.06539 0.06858 0.06912 Eigenvalues --- 0.06947 0.06957 0.06977 0.07000 0.07201 Eigenvalues --- 0.07490 0.07574 0.07587 0.07590 0.07687 Eigenvalues --- 0.09545 0.09689 0.09711 0.10494 0.11128 Eigenvalues --- 0.11384 0.11447 0.11964 0.12322 0.12941 Eigenvalues --- 0.13076 0.13493 0.14227 0.14734 0.14881 Eigenvalues --- 0.15297 0.15492 0.15627 0.15697 0.15840 Eigenvalues --- 0.15931 0.15948 0.15958 0.15976 0.15991 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16008 0.16010 0.16012 0.16018 0.16042 Eigenvalues --- 0.16056 0.16071 0.16114 0.16221 0.16567 Eigenvalues --- 0.16773 0.17426 0.17710 0.18181 0.18263 Eigenvalues --- 0.19149 0.19371 0.20259 0.20916 0.21656 Eigenvalues --- 0.21817 0.21994 0.22069 0.22150 0.22652 Eigenvalues --- 0.22754 0.22833 0.23438 0.23476 0.23623 Eigenvalues --- 0.23746 0.24006 0.24399 0.24603 0.24857 Eigenvalues --- 0.24954 0.24977 0.24998 0.24999 0.25023 Eigenvalues --- 0.25046 0.25155 0.25201 0.25315 0.25395 Eigenvalues --- 0.25521 0.25893 0.26314 0.27773 0.28928 Eigenvalues --- 0.29039 0.29229 0.29355 0.29377 0.29597 Eigenvalues --- 0.30289 0.31188 0.31415 0.31538 0.31559 Eigenvalues --- 0.31578 0.31982 0.32370 0.33063 0.33345 Eigenvalues --- 0.33457 0.33751 0.34729 0.34748 0.34787 Eigenvalues --- 0.34800 0.34809 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34816 0.34832 0.35303 Eigenvalues --- 0.35829 0.35909 0.35927 0.35970 0.35995 Eigenvalues --- 0.36013 0.36019 0.36031 0.36055 0.36066 Eigenvalues --- 0.36095 0.36111 0.36128 0.36141 0.36424 Eigenvalues --- 0.36466 0.36911 0.37905 0.41689 0.43058 Eigenvalues --- 0.44906 0.45482 0.45960 0.45968 0.45972 Eigenvalues --- 0.45973 0.45979 0.45982 0.46020 0.46435 Eigenvalues --- 0.47873 0.48223 0.50784 0.51243 0.51319 Eigenvalues --- 0.51373 0.51481 0.51598 0.53511 0.54056 Eigenvalues --- 0.54081 0.54548 0.54940 0.55408 0.55870 Eigenvalues --- 0.56166 0.56528 0.57635 0.58308 0.58378 Eigenvalues --- 0.62899 0.73853 0.91494 0.91532 0.91804 Eigenvalues --- 0.93069 0.97108 0.97405 0.97617 0.97977 Eigenvalues --- 2.13831 2.94896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 RFO step: Lambda=-1.31768390D-04. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -5.92D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7783480337D-02 NUsed= 7 OKEnD=T EnDIS=F InvSVX: RCond= 7.61D-05 Info= 0 Equed=N FErr= 1.58D-13 BErr= 4.73D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.94041 -0.31605 -0.66078 -0.05546 -0.50554 RFO-DIIS coefs: 0.44942 0.14799 Iteration 1 RMS(Cart)= 0.02270226 RMS(Int)= 0.00019315 Iteration 2 RMS(Cart)= 0.00033739 RMS(Int)= 0.00007277 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00007277 ITry= 1 IFail=0 DXMaxC= 9.58D-02 DCOld= 1.00D+10 DXMaxT= 6.64D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75564 -0.00015 -0.00036 -0.00041 -0.00077 2.75486 R2 1.91135 0.00002 -0.00029 0.00016 -0.00013 1.91122 R3 2.57344 0.00015 -0.00006 0.00008 0.00002 2.57346 R4 2.89460 -0.00003 0.00000 0.00030 0.00030 2.89490 R5 2.92181 -0.00020 -0.00061 0.00036 -0.00026 2.92156 R6 2.06465 -0.00006 -0.00010 -0.00003 -0.00013 2.06451 R7 2.35256 0.00008 -0.00028 -0.00000 -0.00028 2.35228 R8 2.53014 0.00022 0.00093 -0.00027 0.00067 2.53080 R9 3.49616 0.00017 0.00016 0.00040 0.00056 3.49672 R10 2.06616 0.00006 0.00012 0.00015 0.00027 2.06643 R11 2.06703 -0.00003 0.00013 -0.00012 0.00001 2.06704 R12 4.41336 -0.00032 -0.00507 0.00141 -0.00367 4.40969 R13 2.76095 0.00027 0.00340 -0.00104 0.00236 2.76331 R14 1.92130 0.00036 0.00002 0.00025 0.00027 1.92156 R15 2.57061 0.00017 0.00103 -0.00029 0.00074 2.57135 R16 2.91919 -0.00010 -0.00059 0.00078 0.00019 2.91938 R17 2.91314 0.00023 0.00030 -0.00036 -0.00006 2.91308 R18 2.06048 0.00008 0.00059 -0.00007 0.00052 2.06100 R19 2.32824 -0.00038 -0.00042 0.00005 -0.00037 2.32787 R20 2.56029 0.00040 0.00062 0.00020 0.00082 2.56111 R21 3.49720 0.00028 0.00003 0.00065 0.00069 3.49789 R22 2.06865 0.00002 0.00024 0.00006 0.00030 2.06895 R23 2.06263 0.00017 0.00054 -0.00026 0.00028 2.06291 R24 4.41363 -0.00047 -0.00377 0.00058 -0.00319 4.41044 R25 2.74834 0.00008 0.00059 -0.00024 0.00035 2.74869 R26 1.91171 0.00003 -0.00011 0.00014 0.00003 1.91174 R27 2.58707 0.00002 -0.00006 0.00014 0.00008 2.58715 R28 2.91099 0.00009 0.00000 0.00025 0.00026 2.91124 R29 2.93511 0.00007 0.00043 0.00049 0.00092 2.93603 R30 2.06773 -0.00002 0.00007 -0.00004 0.00003 2.06776 R31 2.33840 -0.00012 -0.00005 0.00001 -0.00004 2.33836 R32 2.53938 -0.00004 0.00036 -0.00031 0.00005 2.53943 R33 2.82348 0.00003 -0.00004 0.00003 -0.00001 2.82347 R34 2.07341 -0.00000 0.00003 -0.00006 -0.00003 2.07337 R35 2.06957 0.00003 0.00010 0.00008 0.00018 2.06975 R36 2.61682 0.00015 0.00007 0.00014 0.00021 2.61703 R37 2.59221 -0.00015 0.00007 -0.00010 -0.00003 2.59218 R38 2.55196 0.00017 -0.00022 0.00029 0.00007 2.55203 R39 1.91297 -0.00002 -0.00006 0.00001 -0.00005 1.91292 R40 2.61266 -0.00003 0.00012 -0.00008 0.00004 2.61269 R41 2.04119 -0.00001 -0.00001 -0.00000 -0.00001 2.04117 R42 2.50599 -0.00007 -0.00027 -0.00005 -0.00032 2.50567 R43 2.04022 0.00000 0.00003 0.00001 0.00003 2.04025 R44 4.01352 0.00010 0.00136 0.00029 0.00165 4.01517 R45 2.74314 0.00003 -0.00049 0.00039 -0.00010 2.74304 R46 1.92896 -0.00003 -0.00005 -0.00014 -0.00019 1.92877 R47 2.58757 0.00014 -0.00007 -0.00009 -0.00016 2.58742 R48 2.91712 0.00008 -0.00020 0.00042 0.00023 2.91734 R49 2.93057 0.00013 -0.00043 0.00050 0.00007 2.93064 R50 2.06963 -0.00003 -0.00028 0.00012 -0.00016 2.06947 R51 2.32817 0.00002 0.00007 0.00004 0.00011 2.32828 R52 2.55100 -0.00011 -0.00026 -0.00001 -0.00027 2.55073 R53 2.82332 0.00009 -0.00008 0.00019 0.00011 2.82343 R54 2.07136 -0.00007 -0.00044 0.00014 -0.00030 2.07105 R55 2.06601 0.00000 0.00025 -0.00007 0.00018 2.06619 R56 2.61717 -0.00004 -0.00011 -0.00007 -0.00020 2.61698 R57 2.59175 0.00020 -0.00020 0.00032 0.00012 2.59187 R58 2.55440 -0.00011 -0.00012 0.00004 -0.00008 2.55432 R59 1.91272 -0.00003 -0.00011 0.00001 -0.00009 1.91263 R60 2.61195 0.00028 0.00077 0.00007 0.00085 2.61280 R61 2.03918 -0.00002 -0.00014 0.00003 -0.00011 2.03908 R62 2.50840 -0.00012 -0.00019 -0.00014 -0.00032 2.50808 R63 2.03995 0.00001 0.00003 -0.00001 0.00002 2.03997 R64 4.00355 0.00032 -0.00205 0.00270 0.00065 4.00421 R65 2.33020 -0.00002 -0.00001 -0.00018 -0.00019 2.33001 R66 2.86996 -0.00001 0.00040 -0.00031 0.00009 2.87005 R67 2.06898 -0.00001 -0.00004 -0.00005 -0.00008 2.06890 R68 2.06572 0.00002 -0.00002 0.00007 0.00004 2.06577 R69 2.06831 0.00001 0.00002 0.00002 0.00004 2.06835 R70 1.90911 0.00001 0.00030 -0.00021 0.00009 1.90920 R71 1.91420 -0.00001 -0.00009 0.00002 -0.00007 1.91413 R72 2.33211 0.00013 -0.00024 0.00012 -0.00011 2.33200 R73 2.87371 -0.00002 -0.00060 0.00015 -0.00045 2.87327 R74 2.06894 -0.00001 -0.00008 -0.00001 -0.00010 2.06884 R75 2.06623 0.00002 -0.00004 0.00008 0.00004 2.06627 R76 2.06898 0.00001 0.00010 -0.00003 0.00008 2.06905 R77 1.92276 -0.00029 -0.00024 0.00001 -0.00023 1.92253 R78 1.91118 0.00001 0.00027 -0.00010 0.00017 1.91135 R79 2.32509 0.00008 -0.00002 0.00005 0.00003 2.32512 R80 2.86534 -0.00005 0.00003 -0.00032 -0.00030 2.86504 R81 2.06946 -0.00002 -0.00003 -0.00005 -0.00008 2.06938 R82 2.06546 0.00002 -0.00002 0.00003 0.00001 2.06547 R83 2.06735 0.00001 0.00002 0.00002 0.00004 2.06739 R84 1.90990 -0.00002 -0.00006 -0.00000 -0.00006 1.90984 R85 1.91157 -0.00002 -0.00015 0.00012 -0.00003 1.91154 R86 2.32928 -0.00005 -0.00009 -0.00010 -0.00019 2.32909 R87 2.86936 -0.00004 0.00004 -0.00009 -0.00005 2.86931 R88 2.07105 0.00002 0.00010 0.00007 0.00017 2.07122 R89 2.06379 -0.00007 0.00005 0.00016 0.00022 2.06401 R90 2.06771 -0.00001 -0.00009 -0.00008 -0.00017 2.06754 R91 1.90794 0.00001 0.00018 -0.00005 0.00014 1.90808 R92 1.91018 0.00001 -0.00003 0.00001 -0.00002 1.91015 A1 2.04274 0.00016 -0.00028 0.00137 0.00117 2.04392 A2 2.13865 -0.00006 0.00197 -0.00093 0.00113 2.13978 A3 2.09843 -0.00009 -0.00147 -0.00025 -0.00164 2.09680 A4 1.86744 0.00013 0.00289 -0.00046 0.00243 1.86987 A5 1.93956 0.00010 0.00119 -0.00112 0.00006 1.93962 A6 1.87224 -0.00019 -0.00403 0.00012 -0.00391 1.86833 A7 1.94568 -0.00035 -0.00134 0.00100 -0.00035 1.94533 A8 1.93528 0.00014 -0.00119 0.00088 -0.00031 1.93497 A9 1.90234 0.00018 0.00235 -0.00044 0.00191 1.90424 A10 2.09592 0.00004 0.00301 -0.00054 0.00248 2.09841 A11 2.04723 -0.00018 -0.00353 0.00139 -0.00212 2.04511 A12 2.13971 0.00014 0.00084 -0.00108 -0.00023 2.13948 A13 1.96349 0.00033 0.00285 -0.00086 0.00199 1.96548 A14 1.86674 0.00017 -0.00067 0.00046 -0.00021 1.86653 A15 1.90324 -0.00029 -0.00166 0.00063 -0.00103 1.90221 A16 1.91345 -0.00025 -0.00110 0.00008 -0.00102 1.91243 A17 1.92967 0.00000 0.00041 -0.00011 0.00031 1.92998 A18 1.88462 0.00003 0.00003 -0.00016 -0.00013 1.88449 A19 1.83372 -0.00186 -0.01171 0.00235 -0.00936 1.82436 A20 2.04326 0.00035 0.00234 -0.00067 0.00244 2.04570 A21 2.15275 -0.00027 -0.00098 -0.00063 -0.00082 2.15193 A22 2.08647 -0.00008 -0.00358 0.00143 -0.00136 2.08511 A23 1.94922 -0.00005 -0.00485 0.00218 -0.00267 1.94655 A24 1.89448 0.00002 0.00210 -0.00212 -0.00002 1.89446 A25 1.86608 -0.00010 0.00017 -0.00124 -0.00107 1.86500 A26 1.98501 -0.00007 0.00130 0.00102 0.00233 1.98733 A27 1.83868 0.00014 0.00035 0.00038 0.00073 1.83941 A28 1.92650 0.00007 0.00082 -0.00029 0.00054 1.92704 A29 2.11413 0.00027 0.00192 -0.00068 0.00124 2.11537 A30 2.02277 -0.00042 -0.00245 0.00118 -0.00127 2.02150 A31 2.14628 0.00015 0.00051 -0.00049 0.00003 2.14630 A32 1.99281 0.00102 0.00063 0.00185 0.00248 1.99529 A33 1.87320 0.00002 0.00129 -0.00087 0.00042 1.87362 A34 1.90842 -0.00040 0.00150 -0.00116 0.00033 1.90874 A35 1.91493 -0.00059 -0.00095 -0.00151 -0.00245 1.91248 A36 1.89806 -0.00020 -0.00170 0.00168 -0.00002 1.89804 A37 1.87279 0.00009 -0.00082 -0.00014 -0.00096 1.87183 A38 1.74731 -0.00064 -0.00214 0.00072 -0.00142 1.74589 A39 2.07581 -0.00003 -0.00052 -0.00004 -0.00057 2.07524 A40 2.10560 0.00001 0.00007 -0.00057 -0.00051 2.10509 A41 2.08180 0.00002 -0.00019 0.00011 -0.00009 2.08170 A42 1.97241 0.00009 0.00083 -0.00000 0.00082 1.97324 A43 1.89930 0.00012 -0.00014 0.00057 0.00044 1.89974 A44 1.89853 -0.00010 -0.00028 -0.00059 -0.00087 1.89765 A45 1.94687 -0.00032 -0.00181 0.00042 -0.00138 1.94549 A46 1.83098 0.00010 0.00071 -0.00083 -0.00012 1.83086 A47 1.91392 0.00010 0.00077 0.00037 0.00114 1.91506 A48 2.08901 0.00016 0.00111 -0.00072 0.00038 2.08939 A49 2.03394 -0.00007 -0.00113 0.00109 -0.00006 2.03388 A50 2.15913 -0.00009 0.00035 -0.00055 -0.00021 2.15891 A51 2.00368 -0.00000 -0.00128 0.00028 -0.00100 2.00268 A52 1.87073 0.00015 0.00128 -0.00022 0.00106 1.87179 A53 1.90797 -0.00016 -0.00035 -0.00014 -0.00049 1.90748 A54 1.92180 -0.00008 -0.00045 0.00051 0.00006 1.92186 A55 1.88602 0.00010 0.00084 -0.00026 0.00058 1.88661 A56 1.86931 -0.00001 0.00002 -0.00020 -0.00018 1.86913 A57 2.16324 0.00013 -0.00137 0.00069 -0.00068 2.16255 A58 2.29038 -0.00007 0.00111 -0.00044 0.00067 2.29104 A59 1.82954 -0.00006 0.00024 -0.00026 -0.00002 1.82952 A60 1.89581 -0.00002 -0.00019 0.00010 -0.00009 1.89572 A61 2.20572 0.00003 0.00029 0.00003 0.00032 2.20604 A62 2.18163 -0.00001 -0.00009 -0.00013 -0.00022 2.18142 A63 1.91833 0.00011 -0.00035 0.00027 -0.00007 1.91826 A64 2.24404 -0.00000 0.00089 -0.00004 0.00085 2.24489 A65 2.12080 -0.00011 -0.00053 -0.00025 -0.00079 2.12001 A66 1.92608 -0.00006 0.00016 -0.00013 0.00003 1.92611 A67 2.15970 0.00005 0.00029 0.00008 0.00037 2.16007 A68 2.19737 0.00000 -0.00045 0.00007 -0.00038 2.19699 A69 1.85496 0.00002 0.00017 -0.00004 0.00013 1.85509 A70 2.22641 -0.00053 -0.00194 -0.00097 -0.00291 2.22350 A71 2.18465 0.00052 0.00235 0.00109 0.00343 2.18808 A72 2.06548 0.00016 -0.00041 -0.00161 -0.00195 2.06353 A73 2.12244 -0.00037 0.00002 0.00050 0.00059 2.12303 A74 2.06441 0.00020 -0.00025 -0.00078 -0.00096 2.06346 A75 1.99701 -0.00025 -0.00203 0.00102 -0.00100 1.99601 A76 1.95178 0.00047 -0.00050 -0.00027 -0.00077 1.95101 A77 1.85287 -0.00011 0.00234 -0.00124 0.00110 1.85396 A78 1.90188 -0.00011 0.00065 0.00018 0.00083 1.90272 A79 1.84557 0.00010 -0.00003 -0.00020 -0.00022 1.84535 A80 1.90976 -0.00012 -0.00033 0.00046 0.00014 1.90990 A81 2.10005 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-0.00092 3.12416 D159 3.12270 0.00005 0.00250 -0.00138 0.00111 3.12381 D160 0.00377 -0.00006 -0.00322 -0.00434 -0.00756 -0.00379 D161 -1.54353 0.00035 0.00833 0.00211 0.01043 -1.53310 D162 1.56184 0.00040 0.00432 0.00798 0.01230 1.57414 D163 2.62405 0.00016 0.00951 0.00240 0.01191 2.63596 D164 -0.55376 0.00021 0.00550 0.00827 0.01378 -0.53998 D165 0.58191 0.00013 0.00800 0.00265 0.01065 0.59256 D166 -2.59590 0.00018 0.00399 0.00852 0.01252 -2.58339 D167 3.11777 -0.00005 -0.00095 0.00238 0.00143 3.11920 D168 -0.03031 -0.00001 -0.00315 0.00040 -0.00273 -0.03304 D169 0.00452 -0.00011 0.00217 -0.00221 -0.00006 0.00447 D170 3.13963 -0.00006 -0.00004 -0.00419 -0.00422 3.13541 D171 -3.11400 0.00001 0.00270 -0.00422 -0.00152 -3.11552 D172 0.01229 -0.00001 -0.00396 0.00044 -0.00350 0.00880 D173 -0.00330 0.00004 -0.00075 0.00080 0.00005 -0.00325 D174 3.12299 0.00002 -0.00741 0.00545 -0.00193 3.12106 D175 -0.00423 0.00014 -0.00289 0.00292 0.00004 -0.00419 D176 3.13411 0.00002 0.00008 -0.00236 -0.00224 3.13186 D177 -3.13940 0.00009 -0.00071 0.00488 0.00416 -3.13524 D178 -0.00106 -0.00002 0.00226 -0.00041 0.00188 0.00082 D179 0.00086 0.00004 -0.00094 0.00092 -0.00003 0.00083 D180 -3.10667 -0.00002 -0.01659 0.00524 -0.01123 -3.11791 D181 -3.12653 0.00006 0.00526 -0.00340 0.00182 -3.12471 D182 0.04912 -0.00000 -0.01039 0.00092 -0.00938 0.03974 D183 0.00208 -0.00011 0.00234 -0.00234 -0.00001 0.00207 D184 3.10938 -0.00004 0.01769 -0.00663 0.01118 3.12057 D185 -3.13617 0.00001 -0.00071 0.00309 0.00234 -3.13382 D186 -0.02886 0.00008 0.01463 -0.00119 0.01354 -0.01533 D187 1.75024 0.00003 0.00157 -0.00527 -0.00371 1.74653 D188 -2.19686 0.00021 0.00588 0.00028 0.00618 -2.19068 D189 -0.26434 0.00039 0.00516 -0.00349 0.00166 -0.26268 D190 -1.35035 -0.00004 -0.01703 -0.00010 -0.01714 -1.36749 D191 0.98573 0.00013 -0.01271 0.00544 -0.00725 0.97848 D192 2.91825 0.00032 -0.01344 0.00168 -0.01177 2.90648 D193 -2.08563 -0.00004 -0.00603 -0.00429 -0.01032 -2.09595 D194 0.03436 -0.00003 -0.00608 -0.00401 -0.01009 0.02427 D195 2.15782 -0.00003 -0.00604 -0.00409 -0.01013 2.14769 D196 1.04382 -0.00001 -0.00530 -0.00216 -0.00746 1.03636 D197 -3.11938 -0.00000 -0.00535 -0.00187 -0.00723 -3.12660 D198 -0.99592 -0.00000 -0.00531 -0.00195 -0.00727 -1.00319 D199 -2.13490 0.00001 -0.00265 -0.00218 -0.00483 -2.13973 D200 -0.01290 0.00000 -0.00216 -0.00232 -0.00448 -0.01738 D201 2.10926 -0.00001 -0.00332 -0.00198 -0.00530 2.10396 D202 1.01519 -0.00000 -0.00171 -0.00148 -0.00319 1.01201 D203 3.13720 -0.00001 -0.00122 -0.00162 -0.00284 3.13436 D204 -1.02383 -0.00002 -0.00238 -0.00128 -0.00366 -1.02748 D205 -2.00057 -0.00004 -0.00445 -0.00399 -0.00844 -2.00902 D206 0.11776 -0.00004 -0.00441 -0.00391 -0.00832 0.10944 D207 2.24225 -0.00004 -0.00458 -0.00379 -0.00837 2.23389 D208 1.12010 -0.00000 -0.00387 -0.00229 -0.00616 1.11394 D209 -3.04474 -0.00000 -0.00383 -0.00221 -0.00604 -3.05078 D210 -0.92025 -0.00000 -0.00400 -0.00208 -0.00609 -0.92634 D211 -1.91689 0.00004 0.00902 -0.00022 0.00880 -1.90809 D212 0.20232 0.00001 0.00737 -0.00007 0.00729 0.20961 D213 2.33016 0.00003 0.00873 -0.00031 0.00842 2.33858 D214 1.19913 0.00001 0.00562 0.00237 0.00799 1.20712 D215 -2.96484 -0.00001 0.00396 0.00252 0.00648 -2.95836 D216 -0.83700 0.00001 0.00532 0.00229 0.00761 -0.82939 Item Value Threshold Converged? Maximum Force 0.001863 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.095822 0.001800 NO RMS Displacement 0.022717 0.001200 NO Predicted change in Energy=-5.761094D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:16:22 2025, MaxMem= 4026531840 cpu: 3.6 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.257276 5.230447 -0.633886 2 6 0 2.012471 5.107925 -1.382660 3 6 0 1.480710 6.526562 -1.609519 4 8 0 1.358316 7.310773 -0.650618 5 6 0 0.988114 4.234832 -0.622013 6 16 0 -0.523430 3.873450 -1.626283 7 1 0 3.298804 5.948871 0.076763 8 1 0 2.256296 4.627166 -2.332904 9 1 0 1.492854 3.298187 -0.369639 10 1 0 0.718294 4.735277 0.312449 11 7 0 -0.748133 9.039595 0.568772 12 6 0 -1.422941 8.050233 1.407855 13 6 0 -0.525915 7.594821 2.580276 14 8 0 -0.913515 7.670475 3.747116 15 6 0 -1.909370 6.895656 0.509708 16 16 0 -2.679880 5.486534 1.429979 17 1 0 -0.030575 8.698950 -0.066092 18 1 0 -2.271384 8.554786 1.871594 19 1 0 -2.635086 7.313922 -0.195324 20 1 0 -1.070790 6.515174 -0.076554 21 7 0 -3.027666 -3.896054 1.849739 22 6 0 -3.309870 -2.474003 1.732151 23 6 0 -4.179626 -2.130670 0.507822 24 8 0 -4.902411 -1.126567 0.531104 25 6 0 -1.965425 -1.695587 1.710846 26 6 0 -2.104335 -0.208421 1.673124 27 7 0 -2.605024 0.547486 2.719925 28 6 0 -1.817664 0.702350 0.688268 29 6 0 -2.619641 1.845146 2.346233 30 7 0 -2.148193 1.975606 1.113820 31 1 0 -2.067035 -4.209544 1.801315 32 1 0 -3.904089 -2.161148 2.596052 33 1 0 -1.399600 -1.999255 2.600474 34 1 0 -1.381972 -2.005015 0.837094 35 1 0 -2.908253 0.199475 3.620835 36 1 0 -1.404067 0.525672 -0.293785 37 1 0 -2.965540 2.648112 2.979681 38 7 0 -7.341353 0.362293 -0.256719 39 6 0 -7.716802 0.635917 -1.631921 40 6 0 -8.669206 -0.408945 -2.251988 41 8 0 -8.952114 -0.358857 -3.450095 42 6 0 -6.474787 0.793592 -2.547132 43 6 0 -5.553150 1.894899 -2.134784 44 7 0 -5.676080 3.211650 -2.545698 45 6 0 -4.471914 1.891577 -1.290932 46 6 0 -4.697313 3.940367 -1.964278 47 7 0 -3.945836 3.166324 -1.191202 48 1 0 -6.554096 -0.264685 -0.086783 49 1 0 -8.278213 1.576024 -1.614558 50 1 0 -5.911915 -0.146755 -2.541289 51 1 0 -6.833572 0.941846 -3.569274 52 1 0 -6.374071 3.573543 -3.183056 53 1 0 -4.057291 1.057879 -0.745637 54 1 0 -4.562871 4.999236 -2.125695 55 30 0 -2.249004 3.743260 -0.060807 56 6 0 4.299958 4.369971 -0.798007 57 8 0 4.272133 3.446383 -1.614383 58 6 0 5.509137 4.629455 0.083584 59 1 0 6.377475 4.820550 -0.555236 60 1 0 5.379416 5.473089 0.766553 61 1 0 5.722438 3.728214 0.666894 62 7 0 1.185617 6.875136 -2.868482 63 1 0 1.225495 6.209668 -3.627609 64 1 0 0.775617 7.783114 -3.051440 65 6 0 -1.010220 10.373458 0.628973 66 8 0 -1.845516 10.865228 1.392710 67 6 0 -0.204566 11.234340 -0.331041 68 1 0 0.346888 11.985994 0.242950 69 1 0 0.501741 10.664149 -0.940622 70 1 0 -0.894034 11.768767 -0.992720 71 7 0 0.696652 7.120211 2.238433 72 1 0 1.039422 7.116207 1.280563 73 1 0 1.330073 6.851563 2.979798 74 6 0 -3.994969 -4.765818 2.276539 75 8 0 -5.153127 -4.392229 2.458174 76 6 0 -3.556578 -6.202408 2.482998 77 1 0 -4.080349 -6.840270 1.763295 78 1 0 -2.479913 -6.350686 2.367004 79 1 0 -3.856844 -6.521809 3.485342 80 7 0 -4.056269 -2.935860 -0.560951 81 1 0 -3.519069 -3.790473 -0.511375 82 1 0 -4.614502 -2.761927 -1.386388 83 6 0 -7.780582 1.145214 0.777122 84 8 0 -8.617147 2.037865 0.627462 85 6 0 -7.190827 0.814484 2.136632 86 1 0 -7.969176 0.361225 2.761164 87 1 0 -6.339558 0.132820 2.076341 88 1 0 -6.884154 1.745846 2.621977 89 7 0 -9.161509 -1.337122 -1.404605 90 1 0 -8.891976 -1.352113 -0.431649 91 1 0 -9.802288 -2.037501 -1.751893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0691598 0.0266457 0.0230142 Leave Link 202 at Sun Jan 5 00:16:23 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7550.7287311379 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6836 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.88D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 478 GePol: Fraction of low-weight points (<1% of avg) = 6.99% GePol: Cavity surface area = 860.710 Ang**2 GePol: Cavity volume = 967.469 Ang**3 Leave Link 301 at Sun Jan 5 00:16:23 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26751 LenP2D= 82192. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:16:24 2025, MaxMem= 4026531840 cpu: 21.6 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:16:24 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.001807 0.005396 -0.008513 Rot= 1.000000 -0.000005 -0.000155 -0.000226 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39221257053 Leave Link 401 at Sun Jan 5 00:16:27 2025, MaxMem= 4026531840 cpu: 67.0 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 140192688. Iteration 1 A*A^-1 deviation from unit magnitude is 1.55D-14 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 7.68D-15 for 5278 847. Iteration 1 A^-1*A deviation from unit magnitude is 1.55D-14 for 840. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-14 for 6806 6494. E= -3298.68546765205 DIIS: error= 1.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68546765205 IErMin= 1 ErrMin= 1.82D-03 ErrMax= 1.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-03 BMatP= 1.95D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.764 Goal= None Shift= 0.000 GapD= 0.764 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.83D-05 MaxDP=1.16D-02 OVMax= 1.45D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.83D-05 CP: 1.00D+00 E= -3298.68897729805 Delta-E= -0.003509646003 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68897729805 IErMin= 2 ErrMin= 3.16D-04 ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 1.95D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: -0.698D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.696D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=1.17D-03 DE=-3.51D-03 OVMax= 2.10D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 1.08D+00 E= -3298.68900841241 Delta-E= -0.000031114363 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68900841241 IErMin= 3 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 2.89D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: -0.425D-01 0.562D+00 0.481D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.424D-01 0.561D+00 0.481D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.30D-06 MaxDP=8.94D-04 DE=-3.11D-05 OVMax= 1.42D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.40D-06 CP: 1.00D+00 1.09D+00 5.90D-01 E= -3298.68902385438 Delta-E= -0.000015441967 Rises=F Damp=F DIIS: error= 7.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68902385438 IErMin= 4 ErrMin= 7.52D-05 ErrMax= 7.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-06 BMatP= 2.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.147D+00 0.319D+00 0.547D+00 Coeff: -0.121D-01 0.147D+00 0.319D+00 0.547D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=3.35D-04 DE=-1.54D-05 OVMax= 4.90D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 1.00D+00 1.10D+00 6.92D-01 6.56D-01 E= -3298.68902793836 Delta-E= -0.000004083982 Rises=F Damp=F DIIS: error= 8.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68902793836 IErMin= 5 ErrMin= 8.23D-06 ErrMax= 8.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 5.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02 0.157D-01 0.858D-01 0.200D+00 0.700D+00 Coeff: -0.181D-02 0.157D-01 0.858D-01 0.200D+00 0.700D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.50D-07 MaxDP=8.55D-05 DE=-4.08D-06 OVMax= 7.62D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.59D-07 CP: 1.00D+00 1.10D+00 7.09D-01 7.00D-01 7.62D-01 E= -3298.68902801887 Delta-E= -0.000000080510 Rises=F Damp=F DIIS: error= 4.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68902801887 IErMin= 6 ErrMin= 4.14D-06 ErrMax= 4.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.702D-03-0.131D-01 0.226D-02 0.351D-01 0.406D+00 0.569D+00 Coeff: 0.702D-03-0.131D-01 0.226D-02 0.351D-01 0.406D+00 0.569D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=2.33D-05 DE=-8.05D-08 OVMax= 2.16D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 1.10D+00 7.12D-01 7.06D-01 8.34D-01 CP: 6.55D-01 E= -3298.68902804920 Delta-E= -0.000000030326 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68902804920 IErMin= 7 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-09 BMatP= 3.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-03-0.790D-02-0.333D-02 0.841D-02 0.181D+00 0.308D+00 Coeff-Com: 0.513D+00 Coeff: 0.468D-03-0.790D-02-0.333D-02 0.841D-02 0.181D+00 0.308D+00 Coeff: 0.513D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.93D-08 MaxDP=6.41D-06 DE=-3.03D-08 OVMax= 7.68D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.14D-08 CP: 1.00D+00 1.10D+00 7.12D-01 7.07D-01 8.54D-01 CP: 6.54D-01 7.27D-01 E= -3298.68902805100 Delta-E= -0.000000001797 Rises=F Damp=F DIIS: error= 4.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68902805100 IErMin= 8 ErrMin= 4.15D-07 ErrMax= 4.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 2.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-03-0.215D-02-0.216D-02-0.103D-02 0.335D-01 0.762D-01 Coeff-Com: 0.274D+00 0.622D+00 Coeff: 0.141D-03-0.215D-02-0.216D-02-0.103D-02 0.335D-01 0.762D-01 Coeff: 0.274D+00 0.622D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=2.23D-06 DE=-1.80D-09 OVMax= 3.05D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 1.10D+00 7.12D-01 7.08D-01 8.56D-01 CP: 6.72D-01 7.87D-01 7.80D-01 E= -3298.68902805118 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68902805118 IErMin= 9 ErrMin= 1.87D-07 ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-11 BMatP= 2.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-04-0.671D-04-0.788D-03-0.193D-02-0.781D-02-0.119D-02 Coeff-Com: 0.874D-01 0.377D+00 0.548D+00 Coeff: 0.137D-04-0.671D-04-0.788D-03-0.193D-02-0.781D-02-0.119D-02 Coeff: 0.874D-01 0.377D+00 0.548D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=8.23D-07 DE=-1.82D-10 OVMax= 1.30D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.18D-09 CP: 1.00D+00 1.10D+00 7.12D-01 7.08D-01 8.56D-01 CP: 6.77D-01 8.08D-01 8.53D-01 6.54D-01 E= -3298.68902805148 Delta-E= -0.000000000300 Rises=F Damp=F DIIS: error= 4.00D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68902805148 IErMin=10 ErrMin= 4.00D-08 ErrMax= 4.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 5.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-05 0.197D-03-0.183D-03-0.906D-03-0.762D-02-0.867D-02 Coeff-Com: 0.167D-01 0.129D+00 0.279D+00 0.593D+00 Coeff: -0.775D-05 0.197D-03-0.183D-03-0.906D-03-0.762D-02-0.867D-02 Coeff: 0.167D-01 0.129D+00 0.279D+00 0.593D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.97D-09 MaxDP=2.62D-07 DE=-3.00D-10 OVMax= 4.01D-07 Error on total polarization charges = 0.01299 SCF Done: E(RB3LYP) = -3298.68902805 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0283 KE= 3.207788787327D+03 PE=-2.287039534921D+04 EE= 8.813188802693D+03 Leave Link 502 at Sun Jan 5 00:17:41 2025, MaxMem= 4026531840 cpu: 1669.6 elap: 74.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:17:41 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 26751 LenP2D= 82192. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 307 Leave Link 701 at Sun Jan 5 00:17:44 2025, MaxMem= 4026531840 cpu: 70.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:17:44 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:17:56 2025, MaxMem= 4026531840 cpu: 300.1 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.50380425D+00-9.44394472D+00-2.23888264D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000430260 0.000231484 0.000231090 2 6 0.000074133 0.000018828 -0.000211783 3 6 -0.000503015 -0.000239533 -0.000159321 4 8 0.000376218 -0.000106212 -0.000088675 5 6 0.000326911 0.000080027 0.000200786 6 16 -0.000014819 -0.000014386 -0.000157452 7 1 0.000135755 0.000027637 0.000030448 8 1 -0.000029032 -0.000037574 0.000121953 9 1 -0.000037987 -0.000060215 0.000071324 10 1 -0.000060740 -0.000080338 -0.000031514 11 7 -0.000255254 0.000240367 0.000335818 12 6 0.000463796 0.000638366 0.000015929 13 6 -0.000031562 -0.000104812 -0.000018274 14 8 -0.000010497 0.000036433 -0.000208933 15 6 -0.000034183 0.000093560 -0.000074488 16 16 -0.000513652 -0.000390857 -0.000260126 17 1 0.000023341 -0.000178534 -0.000188805 18 1 0.000088131 -0.000047156 -0.000021800 19 1 0.000014194 0.000014413 0.000101788 20 1 0.000121935 -0.000073145 0.000099159 21 7 0.000004601 0.000016714 -0.000157171 22 6 0.000188698 0.000068373 0.000110358 23 6 -0.000383381 -0.000364807 0.000072714 24 8 0.000182689 0.000070894 -0.000156038 25 6 0.000061203 0.000076457 -0.000016194 26 6 0.000011118 -0.000054419 -0.000045937 27 7 -0.000079642 -0.000052426 0.000012038 28 6 -0.000064962 0.000019334 0.000016400 29 6 0.000098694 0.000064434 -0.000016319 30 7 0.000025713 0.000008256 0.000199275 31 1 0.000039554 -0.000020291 -0.000033245 32 1 -0.000009065 -0.000007937 -0.000057091 33 1 -0.000026112 -0.000037131 0.000014402 34 1 -0.000016854 0.000003636 0.000019811 35 1 0.000053783 -0.000000806 0.000029444 36 1 0.000000009 -0.000035678 0.000022889 37 1 0.000009992 -0.000002022 0.000002644 38 7 -0.000142415 -0.000394996 0.000014504 39 6 -0.000073656 0.000359218 -0.000079592 40 6 0.000693520 -0.000319393 -0.000224052 41 8 -0.000346979 0.000031923 0.000152032 42 6 -0.000057910 -0.000078000 -0.000173904 43 6 -0.000016464 -0.000096914 0.000255127 44 7 -0.000145001 0.000116606 -0.000100503 45 6 -0.000002693 0.000086124 -0.000084183 46 6 -0.000041215 -0.000172441 0.000105365 47 7 -0.000283948 -0.000010413 -0.000073471 48 1 0.000129280 0.000101004 0.000014159 49 1 0.000040224 0.000080298 0.000136322 50 1 -0.000020650 -0.000025188 -0.000021511 51 1 0.000054841 -0.000032478 0.000034738 52 1 0.000033301 0.000018827 -0.000037356 53 1 -0.000014917 0.000012976 0.000010216 54 1 0.000000372 0.000023003 0.000037529 55 30 0.000566913 0.000423488 0.000048843 56 6 0.000251679 -0.000247941 -0.000118999 57 8 0.000059958 0.000024875 -0.000032890 58 6 -0.000008135 0.000055346 -0.000050842 59 1 -0.000001363 -0.000029487 0.000006792 60 1 0.000006958 0.000007353 -0.000008866 61 1 -0.000019712 -0.000011325 0.000014097 62 7 -0.000023379 0.000048409 0.000058040 63 1 0.000038536 0.000086903 0.000044030 64 1 0.000087449 0.000040363 -0.000088819 65 6 -0.000413692 -0.000509971 -0.000103868 66 8 -0.000092743 0.000264639 0.000153005 67 6 0.000126600 0.000028477 0.000005415 68 1 0.000014020 0.000008473 -0.000010177 69 1 0.000030843 0.000018519 0.000019216 70 1 -0.000008247 0.000006474 0.000005759 71 7 0.000186877 -0.000092211 -0.000016596 72 1 -0.000177514 -0.000114137 0.000130002 73 1 -0.000023493 0.000013317 -0.000031796 74 6 -0.000045561 0.000043789 0.000246579 75 8 -0.000077105 -0.000019306 -0.000084753 76 6 0.000046501 -0.000025629 -0.000106489 77 1 -0.000010327 -0.000004440 0.000026163 78 1 0.000005413 -0.000010732 -0.000019210 79 1 0.000016004 0.000012536 0.000026305 80 7 0.000106616 0.000077006 -0.000026191 81 1 0.000056842 0.000022012 -0.000003091 82 1 -0.000007918 0.000026654 0.000034079 83 6 0.000024966 0.000206866 0.000184869 84 8 -0.000007014 0.000019570 -0.000067422 85 6 -0.000068646 -0.000124881 0.000068832 86 1 -0.000019831 0.000012628 -0.000014862 87 1 -0.000051310 0.000154857 0.000007787 88 1 0.000016479 -0.000000718 0.000004086 89 7 -0.000069551 -0.000014670 -0.000050701 90 1 -0.000060361 0.000083991 -0.000038172 91 1 -0.000061893 0.000017817 0.000019321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693520 RMS 0.000151147 Leave Link 716 at Sun Jan 5 00:17:57 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 0.001201118 RMS 0.000174726 Search for a local minimum. Step number 43 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17473D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 DE= -6.22D-05 DEPred=-5.76D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.1174D+00 3.9473D-01 Trust test= 1.08D+00 RLast= 1.32D-01 DXMaxT set to 6.64D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 ITU= 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00090 0.00157 0.00313 0.00319 0.00400 Eigenvalues --- 0.00418 0.00441 0.00455 0.00483 0.00489 Eigenvalues --- 0.00526 0.00564 0.00657 0.00660 0.00667 Eigenvalues --- 0.00715 0.00724 0.00845 0.00962 0.01132 Eigenvalues --- 0.01165 0.01302 0.01322 0.01373 0.01419 Eigenvalues --- 0.01424 0.01439 0.01443 0.01453 0.01520 Eigenvalues --- 0.01563 0.01702 0.01862 0.01912 0.02035 Eigenvalues --- 0.02086 0.02125 0.02146 0.02168 0.02223 Eigenvalues --- 0.02267 0.02289 0.02310 0.02356 0.02379 Eigenvalues --- 0.02402 0.02429 0.02472 0.02483 0.02538 Eigenvalues --- 0.02547 0.02555 0.02613 0.02741 0.02918 Eigenvalues --- 0.03090 0.03322 0.03548 0.03784 0.04091 Eigenvalues --- 0.04127 0.04327 0.04501 0.04576 0.04778 Eigenvalues --- 0.05008 0.05031 0.05200 0.05365 0.05394 Eigenvalues --- 0.05501 0.05550 0.05926 0.05969 0.06148 Eigenvalues --- 0.06347 0.06508 0.06544 0.06873 0.06911 Eigenvalues --- 0.06949 0.06960 0.06976 0.07000 0.07243 Eigenvalues --- 0.07429 0.07573 0.07587 0.07592 0.07680 Eigenvalues --- 0.09489 0.09549 0.09683 0.10473 0.11143 Eigenvalues --- 0.11391 0.11500 0.12002 0.12331 0.12943 Eigenvalues --- 0.13066 0.13498 0.14194 0.14732 0.14879 Eigenvalues --- 0.15291 0.15524 0.15670 0.15765 0.15871 Eigenvalues --- 0.15927 0.15944 0.15975 0.15982 0.15992 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16008 0.16012 0.16017 0.16020 0.16045 Eigenvalues --- 0.16050 0.16101 0.16161 0.16289 0.16601 Eigenvalues --- 0.16908 0.17522 0.17825 0.18169 0.18265 Eigenvalues --- 0.19114 0.19392 0.20268 0.20929 0.21694 Eigenvalues --- 0.21890 0.22019 0.22082 0.22156 0.22518 Eigenvalues --- 0.22769 0.22833 0.23438 0.23478 0.23623 Eigenvalues --- 0.23746 0.24002 0.24553 0.24699 0.24913 Eigenvalues --- 0.24954 0.24972 0.24998 0.24999 0.25025 Eigenvalues --- 0.25143 0.25167 0.25215 0.25333 0.25502 Eigenvalues --- 0.25533 0.25890 0.26577 0.27780 0.28923 Eigenvalues --- 0.29065 0.29216 0.29356 0.29422 0.29593 Eigenvalues --- 0.30325 0.31217 0.31474 0.31535 0.31558 Eigenvalues --- 0.31647 0.31980 0.32420 0.33064 0.33354 Eigenvalues --- 0.33487 0.34231 0.34729 0.34782 0.34794 Eigenvalues --- 0.34809 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34814 0.34816 0.34830 0.34845 0.35468 Eigenvalues --- 0.35829 0.35915 0.35940 0.35967 0.36004 Eigenvalues --- 0.36016 0.36029 0.36039 0.36065 0.36093 Eigenvalues --- 0.36110 0.36114 0.36135 0.36194 0.36436 Eigenvalues --- 0.36688 0.37069 0.38322 0.41706 0.43374 Eigenvalues --- 0.44918 0.45554 0.45966 0.45968 0.45972 Eigenvalues --- 0.45974 0.45979 0.45985 0.46046 0.46371 Eigenvalues --- 0.47873 0.48226 0.50787 0.51243 0.51312 Eigenvalues --- 0.51371 0.51479 0.51592 0.53510 0.54071 Eigenvalues --- 0.54149 0.54555 0.54976 0.55409 0.55910 Eigenvalues --- 0.56174 0.56582 0.57652 0.58316 0.58360 Eigenvalues --- 0.62680 0.76517 0.91497 0.91530 0.91832 Eigenvalues --- 0.93075 0.97057 0.97393 0.97627 0.97991 Eigenvalues --- 2.16073 2.96045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 RFO step: Lambda=-5.53798393D-05. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -6.22D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4633752260D-02 NUsed= 8 OKEnD=T EnDIS=F InvSVX: RCond= 6.71D-05 Info= 0 Equed=N FErr= 4.28D-13 BErr= 6.41D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.41586 -0.28707 0.07582 -0.24385 0.15478 RFO-DIIS coefs: -0.20208 0.02636 0.06018 Iteration 1 RMS(Cart)= 0.02192025 RMS(Int)= 0.00005934 Iteration 2 RMS(Cart)= 0.00027741 RMS(Int)= 0.00001252 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001252 ITry= 1 IFail=0 DXMaxC= 7.61D-02 DCOld= 1.00D+10 DXMaxT= 6.64D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75486 0.00005 -0.00032 0.00015 -0.00018 2.75469 R2 1.91122 0.00005 -0.00011 0.00005 -0.00006 1.91116 R3 2.57346 0.00037 -0.00008 0.00052 0.00044 2.57390 R4 2.89490 -0.00012 0.00026 -0.00004 0.00022 2.89512 R5 2.92156 0.00005 -0.00018 -0.00005 -0.00023 2.92132 R6 2.06451 -0.00010 -0.00006 -0.00016 -0.00022 2.06429 R7 2.35228 -0.00017 -0.00021 0.00006 -0.00015 2.35213 R8 2.53080 0.00001 0.00053 -0.00023 0.00030 2.53110 R9 3.49672 0.00018 0.00011 0.00033 0.00045 3.49716 R10 2.06643 0.00005 0.00010 0.00007 0.00017 2.06660 R11 2.06704 -0.00005 0.00006 -0.00016 -0.00009 2.06695 R12 4.40969 0.00026 -0.00217 0.00078 -0.00139 4.40830 R13 2.76331 -0.00047 0.00142 -0.00109 0.00034 2.76365 R14 1.92156 0.00019 -0.00014 0.00022 0.00008 1.92165 R15 2.57135 -0.00011 0.00043 -0.00013 0.00030 2.57165 R16 2.91938 -0.00007 0.00010 -0.00024 -0.00014 2.91924 R17 2.91308 0.00017 -0.00045 0.00019 -0.00026 2.91282 R18 2.06100 -0.00010 0.00030 -0.00025 0.00004 2.06104 R19 2.32787 -0.00019 -0.00024 -0.00000 -0.00024 2.32764 R20 2.56111 0.00003 0.00046 -0.00013 0.00034 2.56144 R21 3.49789 0.00010 0.00002 0.00047 0.00049 3.49838 R22 2.06895 -0.00007 0.00017 -0.00013 0.00004 2.06900 R23 2.06291 0.00007 0.00017 0.00003 0.00020 2.06311 R24 4.41044 -0.00007 -0.00154 -0.00061 -0.00215 4.40828 R25 2.74869 -0.00001 0.00022 0.00001 0.00024 2.74892 R26 1.91174 0.00004 -0.00003 0.00004 0.00001 1.91175 R27 2.58715 0.00008 0.00005 0.00018 0.00023 2.58737 R28 2.91124 0.00005 -0.00007 0.00007 -0.00000 2.91124 R29 2.93603 -0.00003 0.00037 -0.00002 0.00035 2.93638 R30 2.06776 -0.00004 0.00007 -0.00008 -0.00002 2.06774 R31 2.33836 -0.00005 0.00001 0.00005 0.00006 2.33842 R32 2.53943 -0.00007 0.00004 -0.00007 -0.00003 2.53940 R33 2.82347 0.00007 -0.00003 -0.00004 -0.00008 2.82339 R34 2.07337 0.00001 -0.00002 0.00001 -0.00002 2.07336 R35 2.06975 -0.00003 0.00008 -0.00006 0.00002 2.06978 R36 2.61703 0.00011 0.00002 0.00005 0.00007 2.61710 R37 2.59218 -0.00014 0.00005 -0.00010 -0.00005 2.59213 R38 2.55203 0.00022 -0.00008 0.00020 0.00012 2.55214 R39 1.91292 0.00001 -0.00003 0.00001 -0.00002 1.91290 R40 2.61269 0.00001 0.00005 -0.00001 0.00004 2.61273 R41 2.04117 -0.00002 -0.00000 -0.00002 -0.00003 2.04115 R42 2.50567 -0.00001 -0.00015 0.00003 -0.00012 2.50555 R43 2.04025 -0.00000 0.00002 -0.00001 0.00001 2.04026 R44 4.01517 0.00018 0.00083 0.00072 0.00156 4.01673 R45 2.74304 0.00016 -0.00026 0.00052 0.00026 2.74330 R46 1.92877 0.00004 -0.00009 0.00005 -0.00004 1.92873 R47 2.58742 0.00032 -0.00021 0.00039 0.00018 2.58760 R48 2.91734 0.00010 -0.00004 0.00020 0.00015 2.91750 R49 2.93064 0.00004 -0.00006 0.00005 -0.00001 2.93063 R50 2.06947 0.00005 -0.00011 0.00008 -0.00002 2.06945 R51 2.32828 -0.00007 0.00005 -0.00002 0.00002 2.32830 R52 2.55073 -0.00004 -0.00019 0.00003 -0.00016 2.55058 R53 2.82343 -0.00003 -0.00003 -0.00007 -0.00010 2.82334 R54 2.07105 0.00001 -0.00018 0.00005 -0.00013 2.07092 R55 2.06619 -0.00005 0.00014 -0.00015 -0.00001 2.06618 R56 2.61698 0.00006 -0.00016 0.00021 0.00003 2.61701 R57 2.59187 0.00004 0.00001 -0.00014 -0.00013 2.59173 R58 2.55432 -0.00002 -0.00009 0.00012 0.00003 2.55435 R59 1.91263 0.00001 -0.00006 0.00002 -0.00004 1.91258 R60 2.61280 -0.00005 0.00044 -0.00029 0.00017 2.61297 R61 2.03908 -0.00001 -0.00006 0.00001 -0.00005 2.03902 R62 2.50808 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D50 0.16531 -0.00007 0.00110 -0.00509 -0.00398 0.16133 D51 -2.97199 -0.00014 0.00300 -0.00496 -0.00196 -2.97395 D52 3.06602 0.00027 -0.00022 0.00464 0.00442 3.07044 D53 -1.09196 0.00017 -0.00094 0.00449 0.00355 -1.08840 D54 0.93340 0.00023 -0.00087 0.00445 0.00358 0.93698 D55 0.88667 0.00000 0.00126 0.00327 0.00453 0.89120 D56 3.01188 -0.00009 0.00054 0.00312 0.00367 3.01555 D57 -1.24595 -0.00004 0.00061 0.00308 0.00369 -1.24226 D58 -1.17828 0.00009 0.00022 0.00357 0.00379 -1.17449 D59 0.94693 -0.00001 -0.00050 0.00342 0.00292 0.94986 D60 2.97229 0.00004 -0.00043 0.00338 0.00295 2.97524 D61 0.06936 -0.00009 0.00740 -0.00116 0.00624 0.07560 D62 3.09348 0.00003 -0.00723 -0.00024 -0.00746 3.08602 D63 -3.06785 -0.00016 0.00934 -0.00103 0.00830 -3.05955 D64 -0.04374 -0.00004 -0.00530 -0.00010 -0.00540 -0.04913 D65 -2.67549 -0.00000 0.00874 0.00279 0.01152 -2.66397 D66 1.50395 0.00008 0.00874 0.00314 0.01187 1.51582 D67 -0.53704 -0.00002 0.00977 0.00255 0.01233 -0.52471 D68 0.39335 0.00022 -0.01239 -0.00534 -0.01773 0.37561 D69 2.66373 -0.00011 -0.01488 -0.00396 -0.01884 2.64489 D70 -1.80108 0.00012 -0.01321 -0.00627 -0.01948 -1.82055 D71 2.05901 -0.00005 0.00070 -0.00067 0.00004 2.05905 D72 -0.11295 0.00001 0.00128 -0.00031 0.00097 -0.11198 D73 -2.19845 -0.00002 0.00095 -0.00080 0.00015 -2.19830 D74 -1.30369 -0.00006 -0.00305 -0.00114 -0.00418 -1.30787 D75 2.80753 0.00000 -0.00247 -0.00078 -0.00325 2.80428 D76 0.72203 -0.00004 -0.00280 -0.00127 -0.00407 0.71797 D77 0.11255 0.00004 0.00113 0.00165 0.00278 0.11533 D78 -3.04738 -0.00001 0.00240 -0.00123 0.00117 -3.04621 D79 3.03222 0.00002 -0.00266 0.00119 -0.00147 3.03075 D80 -0.12771 -0.00003 -0.00139 -0.00169 -0.00308 -0.13079 D81 2.66753 0.00010 0.00258 0.00037 0.00295 2.67048 D82 -0.52028 -0.00007 0.00592 -0.00308 0.00284 -0.51744 D83 -1.46886 0.00004 0.00242 -0.00032 0.00210 -1.46676 D84 1.62652 -0.00013 0.00576 -0.00377 0.00199 1.62850 D85 0.60251 0.00010 0.00258 0.00026 0.00284 0.60535 D86 -2.58530 -0.00007 0.00592 -0.00319 0.00273 -2.58258 D87 -3.08224 -0.00002 0.00581 -0.00200 0.00381 -3.07843 D88 -0.94151 0.00003 0.00561 -0.00151 0.00410 -0.93741 D89 1.07902 -0.00005 0.00570 -0.00183 0.00388 1.08290 D90 1.01271 0.00012 0.00568 -0.00093 0.00475 1.01746 D91 -3.12975 0.00016 0.00548 -0.00045 0.00504 -3.12471 D92 -1.10922 0.00009 0.00558 -0.00076 0.00481 -1.10440 D93 -1.00761 0.00003 0.00573 -0.00142 0.00431 -1.00330 D94 1.13312 0.00007 0.00553 -0.00094 0.00459 1.13771 D95 -3.12953 -0.00001 0.00562 -0.00125 0.00437 -3.12516 D96 0.14361 0.00004 -0.00181 0.00100 -0.00081 0.14280 D97 3.12679 0.00008 -0.00209 0.00165 -0.00044 3.12635 D98 -3.04623 -0.00013 0.00167 -0.00260 -0.00093 -3.04715 D99 -0.06305 -0.00009 0.00139 -0.00194 -0.00056 -0.06361 D100 1.18557 0.00023 -0.00234 0.00321 0.00088 1.18644 D101 -1.94144 0.00013 -0.00002 0.00209 0.00207 -1.93937 D102 -0.92793 0.00011 -0.00240 0.00293 0.00053 -0.92741 D103 2.22825 0.00002 -0.00009 0.00181 0.00172 2.22996 D104 -2.96435 0.00016 -0.00249 0.00296 0.00048 -2.96387 D105 0.19183 0.00007 -0.00017 0.00184 0.00167 0.19350 D106 -3.11930 -0.00018 0.00161 -0.00123 0.00038 -3.11893 D107 0.02741 -0.00004 0.00065 0.00015 0.00080 0.02820 D108 0.01095 -0.00011 -0.00019 -0.00036 -0.00055 0.01040 D109 -3.12553 0.00003 -0.00114 0.00101 -0.00013 -3.12566 D110 3.11686 0.00018 -0.00177 0.00142 -0.00035 3.11651 D111 -0.01736 0.00005 -0.00189 0.00071 -0.00118 -0.01854 D112 -0.01221 0.00010 0.00022 0.00045 0.00067 -0.01154 D113 3.13676 -0.00004 0.00010 -0.00026 -0.00016 3.13660 D114 -0.00585 0.00008 0.00009 0.00014 0.00023 -0.00562 D115 3.14129 0.00008 -0.00041 0.00045 0.00004 3.14133 D116 3.13072 -0.00005 0.00103 -0.00121 -0.00018 3.13053 D117 -0.00533 -0.00006 0.00053 -0.00090 -0.00037 -0.00570 D118 0.00898 -0.00005 -0.00018 -0.00037 -0.00055 0.00843 D119 -2.94496 -0.00018 -0.00241 0.00035 -0.00205 -2.94701 D120 -3.13937 0.00007 -0.00006 0.00027 0.00021 -3.13916 D121 0.18988 -0.00005 -0.00229 0.00100 -0.00129 0.18859 D122 -0.00183 -0.00002 0.00005 0.00014 0.00019 -0.00163 D123 2.95700 0.00000 0.00200 -0.00070 0.00130 2.95830 D124 3.13408 -0.00001 0.00057 -0.00018 0.00039 3.13447 D125 -0.19028 0.00001 0.00252 -0.00102 0.00149 -0.18879 D126 -0.69462 0.00041 -0.00263 -0.00233 -0.00496 -0.69958 D127 -3.05306 -0.00030 -0.00364 -0.00515 -0.00880 -3.06186 D128 1.19744 0.00044 -0.00293 -0.00208 -0.00501 1.19242 D129 2.66837 0.00032 -0.00513 -0.00138 -0.00650 2.66187 D130 0.30993 -0.00039 -0.00614 -0.00420 -0.01034 0.29959 D131 -1.72276 0.00036 -0.00543 -0.00113 -0.00656 -1.72931 D132 1.48576 0.00005 0.00141 -0.00037 0.00104 1.48679 D133 -0.68693 0.00010 0.00204 -0.00073 0.00132 -0.68561 D134 -2.76911 0.00005 0.00147 -0.00031 0.00117 -2.76794 D135 -1.93462 0.00000 0.00123 -0.00465 -0.00342 -1.93804 D136 2.17588 0.00005 0.00187 -0.00501 -0.00313 2.17274 D137 0.09370 0.00000 0.00130 -0.00459 -0.00329 0.09041 D138 0.12895 -0.00000 -0.00018 0.00223 0.00205 0.13101 D139 -3.03922 -0.00004 -0.00185 0.00132 -0.00053 -3.03975 D140 2.99177 -0.00004 -0.00040 -0.00203 -0.00243 2.98934 D141 -0.17640 -0.00009 -0.00207 -0.00294 -0.00501 -0.18141 D142 -3.01516 -0.00032 0.00031 -0.00370 -0.00340 -3.01855 D143 0.13958 -0.00009 -0.00140 0.00424 0.00284 0.14242 D144 -0.81702 0.00002 -0.00052 -0.00299 -0.00351 -0.82053 D145 2.33772 0.00025 -0.00223 0.00495 0.00273 2.34044 D146 1.23472 -0.00007 -0.00062 -0.00266 -0.00329 1.23144 D147 -1.89372 0.00015 -0.00234 0.00529 0.00295 -1.89077 D148 -1.03560 0.00008 -0.00323 0.00291 -0.00032 -1.03592 D149 1.07455 0.00011 -0.00353 0.00276 -0.00077 1.07378 D150 3.08842 0.00011 -0.00284 0.00255 -0.00028 3.08814 D151 3.02371 0.00004 -0.00217 0.00232 0.00015 3.02386 D152 -1.14933 0.00007 -0.00247 0.00218 -0.00030 -1.14962 D153 0.86455 0.00007 -0.00178 0.00197 0.00019 0.86474 D154 1.01322 0.00002 -0.00191 0.00166 -0.00025 1.01297 D155 3.12337 0.00005 -0.00221 0.00152 -0.00070 3.12267 D156 -1.14594 0.00004 -0.00151 0.00130 -0.00021 -1.14615 D157 -0.03142 -0.00004 0.00288 -0.00249 0.00039 -0.03103 D158 3.12416 -0.00017 -0.00058 -0.00605 -0.00663 3.11753 D159 3.12381 0.00019 0.00111 0.00574 0.00685 3.13067 D160 -0.00379 0.00007 -0.00234 0.00219 -0.00016 -0.00395 D161 -1.53310 0.00029 0.00538 -0.00238 0.00300 -1.53010 D162 1.57414 0.00029 0.00508 -0.00258 0.00251 1.57665 D163 2.63596 0.00013 0.00570 -0.00212 0.00357 2.63953 D164 -0.53998 0.00014 0.00540 -0.00233 0.00308 -0.53691 D165 0.59256 0.00014 0.00504 -0.00195 0.00308 0.59564 D166 -2.58339 0.00015 0.00474 -0.00215 0.00259 -2.58080 D167 3.11920 -0.00009 0.00025 -0.00046 -0.00021 3.11899 D168 -0.03304 -0.00001 -0.00184 -0.00035 -0.00219 -0.03524 D169 0.00447 -0.00010 0.00047 -0.00029 0.00017 0.00464 D170 3.13541 -0.00002 -0.00163 -0.00019 -0.00181 3.13360 D171 -3.11552 0.00003 0.00020 -0.00010 0.00009 -3.11542 D172 0.00880 0.00001 -0.00193 0.00024 -0.00168 0.00712 D173 -0.00325 0.00004 -0.00008 -0.00027 -0.00034 -0.00359 D174 3.12106 0.00002 -0.00220 0.00008 -0.00211 3.11895 D175 -0.00419 0.00013 -0.00071 0.00077 0.00006 -0.00413 D176 3.13186 0.00006 -0.00088 0.00062 -0.00025 3.13162 D177 -3.13524 0.00005 0.00136 0.00067 0.00203 -3.13321 D178 0.00082 -0.00002 0.00119 0.00051 0.00172 0.00254 D179 0.00083 0.00004 -0.00035 0.00073 0.00038 0.00121 D180 -3.11791 -0.00000 -0.01161 0.00152 -0.01004 -3.12795 D181 -3.12471 0.00005 0.00163 0.00041 0.00203 -3.12268 D182 0.03974 0.00001 -0.00963 0.00120 -0.00839 0.03135 D183 0.00207 -0.00010 0.00065 -0.00091 -0.00027 0.00180 D184 3.12057 -0.00005 0.01190 -0.00169 0.01025 3.13082 D185 -3.13382 -0.00003 0.00082 -0.00076 0.00005 -3.13377 D186 -0.01533 0.00002 0.01207 -0.00154 0.01056 -0.00476 D187 1.74653 -0.00028 0.00125 0.00031 0.00156 1.74810 D188 -2.19068 0.00048 0.00402 0.00244 0.00646 -2.18422 D189 -0.26268 0.00038 0.00361 0.00065 0.00426 -0.25842 D190 -1.36749 -0.00033 -0.01225 0.00126 -0.01099 -1.37849 D191 0.97848 0.00042 -0.00949 0.00338 -0.00610 0.97238 D192 2.90648 0.00033 -0.00990 0.00160 -0.00830 2.89818 D193 -2.09595 -0.00002 -0.00995 -0.00199 -0.01194 -2.10788 D194 0.02427 -0.00000 -0.00970 -0.00173 -0.01143 0.01284 D195 2.14769 -0.00001 -0.00982 -0.00186 -0.01168 2.13601 D196 1.03636 -0.00004 -0.00853 -0.00281 -0.01134 1.02503 D197 -3.12660 -0.00002 -0.00829 -0.00255 -0.01083 -3.13743 D198 -1.00319 -0.00003 -0.00840 -0.00267 -0.01108 -1.01427 D199 -2.13973 0.00004 -0.00744 0.00015 -0.00730 -2.14703 D200 -0.01738 0.00003 -0.00693 0.00002 -0.00691 -0.02429 D201 2.10396 0.00005 -0.00771 0.00039 -0.00732 2.09664 D202 1.01201 -0.00005 -0.00578 -0.00230 -0.00808 1.00393 D203 3.13436 -0.00007 -0.00526 -0.00243 -0.00770 3.12666 D204 -1.02748 -0.00005 -0.00605 -0.00206 -0.00811 -1.03559 D205 -2.00902 -0.00000 -0.00744 -0.00154 -0.00898 -2.01799 D206 0.10944 0.00001 -0.00728 -0.00138 -0.00865 0.10079 D207 2.23389 -0.00000 -0.00739 -0.00143 -0.00882 2.22507 D208 1.11394 -0.00005 -0.00615 -0.00447 -0.01061 1.10333 D209 -3.05078 -0.00004 -0.00598 -0.00430 -0.01029 -3.06107 D210 -0.92634 -0.00005 -0.00609 -0.00436 -0.01045 -0.93679 D211 -1.90809 0.00002 0.00883 -0.00078 0.00805 -1.90004 D212 0.20961 0.00007 0.00764 -0.00018 0.00747 0.21708 D213 2.33858 0.00003 0.00866 -0.00073 0.00793 2.34651 D214 1.20712 -0.00002 0.00717 -0.00169 0.00548 1.21260 D215 -2.95836 0.00003 0.00598 -0.00108 0.00489 -2.95346 D216 -0.82939 -0.00001 0.00700 -0.00164 0.00536 -0.82403 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.076103 0.001800 NO RMS Displacement 0.022004 0.001200 NO Predicted change in Energy=-2.659182D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:17:57 2025, MaxMem= 4026531840 cpu: 3.6 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.249231 5.206390 -0.624255 2 6 0 2.007981 5.097742 -1.380850 3 6 0 1.488751 6.521520 -1.605281 4 8 0 1.358220 7.300351 -0.643177 5 6 0 0.971628 4.230117 -0.630517 6 16 0 -0.536595 3.885509 -1.646047 7 1 0 3.289313 5.913591 0.097603 8 1 0 2.255299 4.619072 -2.331110 9 1 0 1.466408 3.288038 -0.378247 10 1 0 0.699870 4.729096 0.304109 11 7 0 -0.746087 9.039803 0.581721 12 6 0 -1.433021 8.048631 1.409058 13 6 0 -0.545983 7.577830 2.582899 14 8 0 -0.937653 7.651635 3.748365 15 6 0 -1.922663 6.905032 0.498925 16 16 0 -2.715736 5.496727 1.401636 17 1 0 -0.026856 8.699449 -0.051473 18 1 0 -2.280297 8.556246 1.871642 19 1 0 -2.638457 7.335104 -0.209176 20 1 0 -1.082779 6.520552 -0.083044 21 7 0 -3.011017 -3.880805 1.852373 22 6 0 -3.298793 -2.460375 1.727380 23 6 0 -4.170416 -2.127514 0.501490 24 8 0 -4.895063 -1.124581 0.517872 25 6 0 -1.957031 -1.677164 1.700006 26 6 0 -2.101205 -0.190613 1.659512 27 7 0 -2.600201 0.565863 2.706761 28 6 0 -1.822914 0.718856 0.671095 29 6 0 -2.621274 1.862618 2.330029 30 7 0 -2.155949 1.991948 1.095241 31 1 0 -2.049083 -4.190475 1.805159 32 1 0 -3.893743 -2.145056 2.589870 33 1 0 -1.386975 -1.976988 2.588225 34 1 0 -1.375711 -1.986701 0.824856 35 1 0 -2.897917 0.218952 3.609917 36 1 0 -1.413020 0.541529 -0.312379 37 1 0 -2.967345 2.665967 2.962906 38 7 0 -7.341367 0.359940 -0.256123 39 6 0 -7.723832 0.628075 -1.630618 40 6 0 -8.676682 -0.421481 -2.242215 41 8 0 -8.968436 -0.374565 -3.438340 42 6 0 -6.486628 0.785197 -2.552407 43 6 0 -5.566063 1.890265 -2.147988 44 7 0 -5.696771 3.205797 -2.560460 45 6 0 -4.479486 1.892559 -1.311136 46 6 0 -4.716932 3.939185 -1.986739 47 7 0 -3.957389 3.169487 -1.217349 48 1 0 -6.551247 -0.263947 -0.088249 49 1 0 -8.287224 1.566992 -1.613758 50 1 0 -5.921497 -0.153705 -2.545325 51 1 0 -6.850354 0.928909 -3.573443 52 1 0 -6.399298 3.563637 -3.195081 53 1 0 -4.059445 1.061644 -0.765794 54 1 0 -4.587365 4.998237 -2.151019 55 30 0 -2.265231 3.756369 -0.084967 56 6 0 4.294112 4.350606 -0.800413 57 8 0 4.271196 3.441634 -1.633118 58 6 0 5.499574 4.595953 0.090392 59 1 0 6.372431 4.788126 -0.541816 60 1 0 5.370497 5.433781 0.780575 61 1 0 5.704814 3.688232 0.666605 62 7 0 1.213490 6.880452 -2.865991 63 1 0 1.261766 6.220707 -3.629573 64 1 0 0.814429 7.793281 -3.048936 65 6 0 -1.000800 10.374868 0.649993 66 8 0 -1.837442 10.866267 1.412534 67 6 0 -0.183854 11.237625 -0.298788 68 1 0 0.362714 11.986702 0.283105 69 1 0 0.527712 10.668292 -0.903007 70 1 0 -0.865680 11.775128 -0.965958 71 7 0 0.674002 7.094276 2.243671 72 1 0 1.022872 7.098286 1.288018 73 1 0 1.303546 6.821544 2.986875 74 6 0 -3.973586 -4.751171 2.288924 75 8 0 -5.132812 -4.380922 2.470689 76 6 0 -3.529141 -6.184706 2.503790 77 1 0 -4.060067 -6.830701 1.796761 78 1 0 -2.453602 -6.331713 2.376402 79 1 0 -3.816571 -6.495031 3.512781 80 7 0 -4.046280 -2.940485 -0.561267 81 1 0 -3.506703 -3.793230 -0.505594 82 1 0 -4.605687 -2.774244 -1.387453 83 6 0 -7.774684 1.147937 0.776483 84 8 0 -8.612790 2.039165 0.627177 85 6 0 -7.178865 0.822381 2.134697 86 1 0 -7.952612 0.365251 2.762204 87 1 0 -6.324118 0.145267 2.072778 88 1 0 -6.876187 1.756104 2.617892 89 7 0 -9.165129 -1.345523 -1.388240 90 1 0 -8.892721 -1.354259 -0.416005 91 1 0 -9.810485 -2.045258 -1.728293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0690192 0.0266964 0.0230471 Leave Link 202 at Sun Jan 5 00:17:57 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7551.6597058622 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6836 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.18D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 476 GePol: Fraction of low-weight points (<1% of avg) = 6.96% GePol: Cavity surface area = 860.980 Ang**2 GePol: Cavity volume = 967.466 Ang**3 Leave Link 301 at Sun Jan 5 00:17:57 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26757 LenP2D= 82223. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 782 782 782 782 782 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:17:58 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:17:58 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.004543 0.003977 -0.008376 Rot= 1.000000 0.000022 -0.000115 -0.000175 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39230063417 Leave Link 401 at Sun Jan 5 00:18:01 2025, MaxMem= 4026531840 cpu: 67.2 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 140192688. Iteration 1 A*A^-1 deviation from unit magnitude is 1.38D-14 for 1693. Iteration 1 A*A^-1 deviation from orthogonality is 6.48D-15 for 4053 204. Iteration 1 A^-1*A deviation from unit magnitude is 1.42D-14 for 1676. Iteration 1 A^-1*A deviation from orthogonality is 6.57D-15 for 6819 6493. E= -3298.68758223287 DIIS: error= 8.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68758223287 IErMin= 1 ErrMin= 8.10D-04 ErrMax= 8.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-04 BMatP= 8.05D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.765 Goal= None Shift= 0.000 RMSDP=5.83D-05 MaxDP=5.31D-03 OVMax= 6.84D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.83D-05 CP: 1.00D+00 E= -3298.68903824143 Delta-E= -0.001456008553 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68903824143 IErMin= 2 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 8.05D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.688D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.687D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.95D-06 MaxDP=5.25D-04 DE=-1.46D-03 OVMax= 1.01D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.38D-06 CP: 1.00D+00 1.09D+00 E= -3298.68905374833 Delta-E= -0.000015506905 Rises=F Damp=F DIIS: error= 6.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68905374833 IErMin= 3 ErrMin= 6.43D-05 ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-06 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-01 0.490D+00 0.546D+00 Coeff: -0.360D-01 0.490D+00 0.546D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=3.54D-04 DE=-1.55D-05 OVMax= 6.07D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.24D-06 CP: 1.00D+00 1.10D+00 6.61D-01 E= -3298.68905690671 Delta-E= -0.000003158379 Rises=F Damp=F DIIS: error= 4.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68905690671 IErMin= 4 ErrMin= 4.59D-05 ErrMax= 4.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 5.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.144D+00 0.371D+00 0.497D+00 Coeff: -0.116D-01 0.144D+00 0.371D+00 0.497D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=1.63D-04 DE=-3.16D-06 OVMax= 2.78D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.10D+00 7.37D-01 6.59D-01 E= -3298.68905839628 Delta-E= -0.000001489572 Rises=F Damp=F DIIS: error= 5.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68905839628 IErMin= 5 ErrMin= 5.61D-06 ErrMax= 5.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-08 BMatP= 1.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.129D-01 0.109D+00 0.219D+00 0.661D+00 Coeff: -0.164D-02 0.129D-01 0.109D+00 0.219D+00 0.661D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.04D-07 MaxDP=6.32D-05 DE=-1.49D-06 OVMax= 6.67D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.40D-07 CP: 1.00D+00 1.10D+00 7.64D-01 7.02D-01 7.54D-01 E= -3298.68905845326 Delta-E= -0.000000056974 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68905845326 IErMin= 6 ErrMin= 2.37D-06 ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 6.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.700D-03-0.137D-01 0.799D-02 0.502D-01 0.362D+00 0.593D+00 Coeff: 0.700D-03-0.137D-01 0.799D-02 0.502D-01 0.362D+00 0.593D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=1.93D-05 DE=-5.70D-08 OVMax= 2.61D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.66D-08 CP: 1.00D+00 1.10D+00 7.69D-01 7.12D-01 8.14D-01 CP: 6.73D-01 E= -3298.68905846566 Delta-E= -0.000000012400 Rises=F Damp=F DIIS: error= 7.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68905846566 IErMin= 7 ErrMin= 7.37D-07 ErrMax= 7.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-03-0.807D-02-0.256D-02 0.131D-01 0.151D+00 0.318D+00 Coeff-Com: 0.529D+00 Coeff: 0.472D-03-0.807D-02-0.256D-02 0.131D-01 0.151D+00 0.318D+00 Coeff: 0.529D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.27D-08 MaxDP=4.13D-06 DE=-1.24D-08 OVMax= 5.73D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.11D-08 CP: 1.00D+00 1.10D+00 7.68D-01 7.15D-01 8.30D-01 CP: 6.86D-01 7.68D-01 E= -3298.68905846681 Delta-E= -0.000000001151 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68905846681 IErMin= 8 ErrMin= 2.58D-07 ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-03-0.224D-02-0.258D-02-0.593D-03 0.263D-01 0.836D-01 Coeff-Com: 0.297D+00 0.598D+00 Coeff: 0.149D-03-0.224D-02-0.258D-02-0.593D-03 0.263D-01 0.836D-01 Coeff: 0.297D+00 0.598D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=1.71D-06 DE=-1.15D-09 OVMax= 2.46D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.10D+00 7.68D-01 7.16D-01 8.34D-01 CP: 7.07D-01 8.48D-01 7.39D-01 E= -3298.68905846674 Delta-E= 0.000000000069 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3298.68905846681 IErMin= 9 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-04-0.613D-04-0.119D-02-0.254D-02-0.857D-02-0.446D-03 Coeff-Com: 0.953D-01 0.356D+00 0.561D+00 Coeff: 0.160D-04-0.613D-04-0.119D-02-0.254D-02-0.857D-02-0.446D-03 Coeff: 0.953D-01 0.356D+00 0.561D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.27D-09 MaxDP=6.62D-07 DE= 6.91D-11 OVMax= 8.34D-07 Error on total polarization charges = 0.01297 SCF Done: E(RB3LYP) = -3298.68905847 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0283 KE= 3.207785642699D+03 PE=-2.287228056845D+04 EE= 8.814146161419D+03 Leave Link 502 at Sun Jan 5 00:19:10 2025, MaxMem= 4026531840 cpu: 1551.0 elap: 69.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:19:10 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= 42778 NPrTT= 267116 LenC2= 26757 LenP2D= 82223. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 307 Leave Link 701 at Sun Jan 5 00:19:13 2025, MaxMem= 4026531840 cpu: 70.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:19:13 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:19:26 2025, MaxMem= 4026531840 cpu: 299.3 elap: 12.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.57520066D+00-9.42677638D+00-2.18144301D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000286208 0.000208498 0.000262554 2 6 0.000038801 -0.000024579 -0.000156630 3 6 -0.000591253 -0.000102791 -0.000158465 4 8 0.000325612 -0.000115601 0.000048681 5 6 0.000448813 0.000021038 0.000095951 6 16 0.000048145 0.000072712 -0.000050059 7 1 0.000085576 0.000053444 0.000038216 8 1 -0.000089660 -0.000055558 0.000057271 9 1 -0.000027673 -0.000030019 0.000057032 10 1 -0.000049739 -0.000068823 -0.000029173 11 7 -0.000245754 0.000204049 0.000404514 12 6 0.000393109 0.000581222 -0.000066839 13 6 0.000149141 0.000208452 -0.000173272 14 8 -0.000064931 -0.000096751 -0.000122965 15 6 -0.000088433 0.000064484 -0.000161323 16 16 -0.000367997 -0.000196415 -0.000169420 17 1 -0.000058715 -0.000175316 -0.000193223 18 1 0.000093920 -0.000084179 -0.000012507 19 1 0.000040194 0.000021638 0.000093559 20 1 0.000097508 -0.000041920 0.000116378 21 7 -0.000029796 0.000048577 0.000011079 22 6 0.000249489 0.000045601 0.000046043 23 6 -0.000391643 -0.000263659 0.000085478 24 8 0.000208462 0.000013161 -0.000109176 25 6 0.000011607 0.000041302 -0.000034552 26 6 -0.000088498 -0.000081520 -0.000069934 27 7 -0.000046047 -0.000013357 -0.000016985 28 6 0.000038716 0.000051175 0.000066777 29 6 0.000056191 0.000099180 0.000005613 30 7 0.000020830 -0.000107712 0.000058830 31 1 0.000049075 -0.000033287 -0.000028838 32 1 0.000029331 -0.000006599 -0.000039376 33 1 -0.000049279 -0.000027733 0.000030246 34 1 0.000016863 0.000020499 0.000045683 35 1 0.000056347 -0.000006645 0.000040531 36 1 0.000007913 -0.000052807 0.000015745 37 1 0.000026394 0.000001421 0.000013262 38 7 0.000023593 -0.000290912 -0.000016151 39 6 0.000098093 0.000098473 -0.000147362 40 6 -0.000055001 0.000298578 -0.000068518 41 8 -0.000012476 -0.000149772 0.000080010 42 6 -0.000045758 -0.000050123 -0.000034792 43 6 -0.000056428 -0.000061414 0.000148077 44 7 -0.000040691 0.000084942 -0.000108904 45 6 -0.000041051 0.000126276 -0.000064554 46 6 0.000020189 -0.000108197 0.000053737 47 7 -0.000396352 -0.000146095 0.000136131 48 1 0.000079932 0.000035605 0.000003319 49 1 -0.000012087 0.000032242 0.000108309 50 1 0.000014275 -0.000058819 -0.000037433 51 1 0.000028673 -0.000042662 0.000019317 52 1 0.000020196 0.000039023 -0.000034204 53 1 0.000038374 -0.000006613 -0.000015490 54 1 -0.000014043 0.000019766 0.000043915 55 30 0.000387640 0.000286179 -0.000002481 56 6 0.000274098 -0.000138952 -0.000149134 57 8 -0.000000447 0.000034441 0.000011370 58 6 -0.000041753 0.000005980 -0.000048311 59 1 -0.000010171 -0.000029998 0.000002526 60 1 -0.000013226 0.000008656 -0.000005431 61 1 -0.000002793 -0.000007300 0.000026044 62 7 0.000034175 0.000040016 0.000080029 63 1 0.000010317 0.000078094 0.000032232 64 1 0.000085620 0.000032280 -0.000071412 65 6 -0.000216991 -0.000468206 -0.000006336 66 8 -0.000070240 0.000163533 0.000024824 67 6 0.000051062 0.000043821 -0.000037079 68 1 0.000003273 -0.000007391 0.000015953 69 1 0.000026879 0.000010668 0.000011155 70 1 0.000002331 0.000012058 0.000003047 71 7 0.000105533 -0.000091684 0.000031347 72 1 -0.000145256 -0.000195128 0.000078843 73 1 -0.000002361 -0.000018368 -0.000061589 74 6 -0.000114019 0.000001834 -0.000074190 75 8 -0.000006099 -0.000020723 0.000009517 76 6 0.000039714 0.000003201 -0.000021221 77 1 -0.000023183 0.000020689 0.000024476 78 1 0.000011270 0.000008363 -0.000008170 79 1 0.000027531 -0.000012084 0.000032376 80 7 0.000084299 0.000066198 -0.000043617 81 1 0.000032411 0.000019623 -0.000011696 82 1 -0.000018233 0.000063544 0.000006062 83 6 -0.000175788 0.000011801 0.000198771 84 8 0.000053925 0.000090806 -0.000029901 85 6 -0.000059889 -0.000047270 0.000025372 86 1 -0.000025371 0.000024501 -0.000045543 87 1 -0.000017186 0.000135627 -0.000026118 88 1 0.000037722 -0.000004223 0.000018842 89 7 0.000068793 -0.000152479 -0.000024257 90 1 -0.000025738 0.000032942 -0.000045960 91 1 -0.000033704 0.000007468 0.000013549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591253 RMS 0.000124486 Leave Link 716 at Sun Jan 5 00:19:26 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000505460 RMS 0.000118681 Search for a local minimum. Step number 44 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11868D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 DE= -3.04D-05 DEPred=-2.66D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 9.06D-02 DXNew= 1.1174D+00 2.7172D-01 Trust test= 1.14D+00 RLast= 9.06D-02 DXMaxT set to 6.64D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 ITU= 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00095 0.00128 0.00280 0.00313 0.00397 Eigenvalues --- 0.00416 0.00448 0.00458 0.00479 0.00488 Eigenvalues --- 0.00532 0.00563 0.00656 0.00660 0.00667 Eigenvalues --- 0.00714 0.00733 0.00889 0.00919 0.01068 Eigenvalues --- 0.01159 0.01312 0.01339 0.01376 0.01419 Eigenvalues --- 0.01427 0.01439 0.01450 0.01495 0.01514 Eigenvalues --- 0.01562 0.01702 0.01864 0.01990 0.02085 Eigenvalues --- 0.02090 0.02120 0.02147 0.02189 0.02233 Eigenvalues --- 0.02268 0.02306 0.02307 0.02366 0.02391 Eigenvalues --- 0.02405 0.02447 0.02470 0.02482 0.02536 Eigenvalues --- 0.02548 0.02559 0.02596 0.02703 0.02896 Eigenvalues --- 0.03120 0.03337 0.03569 0.03841 0.04088 Eigenvalues --- 0.04128 0.04393 0.04505 0.04578 0.04794 Eigenvalues --- 0.04996 0.05064 0.05197 0.05365 0.05421 Eigenvalues --- 0.05484 0.05545 0.05933 0.05973 0.06144 Eigenvalues --- 0.06342 0.06502 0.06589 0.06897 0.06910 Eigenvalues --- 0.06947 0.06949 0.06977 0.07039 0.07254 Eigenvalues --- 0.07409 0.07571 0.07588 0.07593 0.07684 Eigenvalues --- 0.09433 0.09554 0.09684 0.10504 0.11124 Eigenvalues --- 0.11370 0.11539 0.11969 0.12315 0.12943 Eigenvalues --- 0.13067 0.13521 0.14154 0.14741 0.14860 Eigenvalues --- 0.15256 0.15519 0.15653 0.15769 0.15877 Eigenvalues --- 0.15922 0.15943 0.15975 0.15981 0.15991 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16008 0.16013 0.16018 0.16022 0.16038 Eigenvalues --- 0.16053 0.16089 0.16173 0.16297 0.16594 Eigenvalues --- 0.17094 0.17509 0.18126 0.18150 0.18220 Eigenvalues --- 0.19127 0.19434 0.20364 0.20940 0.21676 Eigenvalues --- 0.21802 0.21977 0.22049 0.22160 0.22259 Eigenvalues --- 0.22755 0.22829 0.23444 0.23499 0.23655 Eigenvalues --- 0.23829 0.24008 0.24597 0.24721 0.24930 Eigenvalues --- 0.24966 0.24969 0.24998 0.25000 0.25042 Eigenvalues --- 0.25123 0.25162 0.25238 0.25390 0.25522 Eigenvalues --- 0.25545 0.25906 0.27074 0.27863 0.28924 Eigenvalues --- 0.29167 0.29196 0.29361 0.29436 0.29607 Eigenvalues --- 0.30338 0.31198 0.31482 0.31532 0.31559 Eigenvalues --- 0.31623 0.31979 0.32477 0.33144 0.33361 Eigenvalues --- 0.33509 0.34663 0.34729 0.34791 0.34799 Eigenvalues --- 0.34808 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34814 0.34816 0.34836 0.35004 0.35412 Eigenvalues --- 0.35833 0.35930 0.35939 0.35996 0.36004 Eigenvalues --- 0.36015 0.36030 0.36046 0.36093 0.36104 Eigenvalues --- 0.36111 0.36123 0.36154 0.36217 0.36449 Eigenvalues --- 0.36536 0.37026 0.39550 0.41703 0.43314 Eigenvalues --- 0.44917 0.45670 0.45963 0.45968 0.45973 Eigenvalues --- 0.45974 0.45978 0.45988 0.46041 0.46340 Eigenvalues --- 0.47871 0.48238 0.50805 0.51246 0.51314 Eigenvalues --- 0.51379 0.51483 0.51603 0.53527 0.54072 Eigenvalues --- 0.54148 0.54592 0.55003 0.55410 0.55903 Eigenvalues --- 0.56165 0.56511 0.57640 0.58340 0.58413 Eigenvalues --- 0.61380 0.74377 0.91497 0.91535 0.91704 Eigenvalues --- 0.93053 0.96915 0.97390 0.97667 0.98078 Eigenvalues --- 2.22712 2.92672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.60301319D-05. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -3.04D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5448574371D-02 NUsed= 9 OKEnD=T EnDIS=F InvSVX: RCond= 3.25D-05 Info= 0 Equed=N FErr= 1.12D-12 BErr= 9.07D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.50782 0.01837 -0.93225 0.39508 -0.15359 RFO-DIIS coefs: 0.20015 0.05674 -0.09192 -0.00040 Iteration 1 RMS(Cart)= 0.01509826 RMS(Int)= 0.00005752 Iteration 2 RMS(Cart)= 0.00016027 RMS(Int)= 0.00001197 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001197 ITry= 1 IFail=0 DXMaxC= 7.13D-02 DCOld= 1.00D+10 DXMaxT= 6.64D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75469 0.00010 -0.00036 0.00039 0.00003 2.75472 R2 1.91116 0.00007 -0.00005 0.00009 0.00004 1.91121 R3 2.57390 0.00026 0.00028 0.00035 0.00063 2.57453 R4 2.89512 -0.00002 0.00032 -0.00018 0.00014 2.89526 R5 2.92132 -0.00013 -0.00020 -0.00035 -0.00055 2.92077 R6 2.06429 -0.00005 -0.00018 -0.00007 -0.00026 2.06403 R7 2.35213 -0.00007 -0.00024 0.00006 -0.00018 2.35195 R8 2.53110 -0.00003 0.00036 -0.00028 0.00008 2.53118 R9 3.49716 0.00022 0.00046 0.00044 0.00090 3.49807 R10 2.06660 0.00003 0.00019 0.00001 0.00020 2.06680 R11 2.06695 -0.00004 -0.00007 -0.00010 -0.00016 2.06678 R12 4.40830 0.00013 -0.00168 0.00136 -0.00032 4.40798 R13 2.76365 -0.00051 0.00064 -0.00099 -0.00036 2.76329 R14 1.92165 0.00014 0.00004 0.00027 0.00031 1.92196 R15 2.57165 -0.00020 0.00034 -0.00041 -0.00007 2.57159 R16 2.91924 -0.00011 0.00015 -0.00055 -0.00040 2.91884 R17 2.91282 0.00001 -0.00026 0.00038 0.00012 2.91294 R18 2.06104 -0.00012 0.00016 -0.00027 -0.00011 2.06093 R19 2.32764 -0.00010 -0.00023 0.00007 -0.00016 2.32748 R20 2.56144 0.00006 0.00043 -0.00031 0.00013 2.56157 R21 3.49838 0.00016 0.00059 0.00051 0.00110 3.49948 R22 2.06900 -0.00008 0.00012 -0.00021 -0.00009 2.06891 R23 2.06311 0.00003 0.00016 0.00002 0.00018 2.06329 R24 4.40828 -0.00014 -0.00194 -0.00009 -0.00203 4.40625 R25 2.74892 -0.00004 0.00022 -0.00008 0.00014 2.74907 R26 1.91175 0.00006 0.00003 0.00009 0.00012 1.91186 R27 2.58737 0.00004 0.00018 -0.00005 0.00013 2.58750 R28 2.91124 0.00008 0.00008 -0.00001 0.00007 2.91131 R29 2.93638 -0.00009 0.00049 -0.00040 0.00010 2.93647 R30 2.06774 -0.00005 0.00000 -0.00011 -0.00010 2.06764 R31 2.33842 -0.00011 0.00001 -0.00002 -0.00000 2.33842 R32 2.53940 -0.00004 -0.00006 0.00011 0.00005 2.53945 R33 2.82339 0.00001 -0.00006 -0.00007 -0.00013 2.82326 R34 2.07336 0.00001 -0.00003 0.00005 0.00002 2.07338 R35 2.06978 -0.00004 0.00007 -0.00011 -0.00004 2.06974 R36 2.61710 0.00009 0.00009 0.00004 0.00013 2.61723 R37 2.59213 -0.00014 -0.00003 -0.00006 -0.00009 2.59203 R38 2.55214 0.00017 0.00012 0.00010 0.00023 2.55237 R39 1.91290 0.00002 -0.00004 0.00006 0.00002 1.91292 R40 2.61273 -0.00004 0.00002 0.00001 0.00003 2.61276 R41 2.04115 -0.00000 -0.00002 -0.00000 -0.00002 2.04113 R42 2.50555 0.00001 -0.00016 0.00005 -0.00010 2.50545 R43 2.04026 0.00000 0.00002 0.00000 0.00002 2.04028 R44 4.01673 0.00013 0.00145 0.00121 0.00266 4.01939 R45 2.74330 0.00009 0.00020 0.00027 0.00047 2.74377 R46 1.92873 0.00004 -0.00013 0.00017 0.00003 1.92877 R47 2.58760 0.00028 0.00003 0.00035 0.00038 2.58798 R48 2.91750 0.00003 0.00018 -0.00011 0.00007 2.91757 R49 2.93063 0.00004 0.00013 -0.00013 -0.00001 2.93063 R50 2.06945 0.00004 -0.00004 0.00009 0.00005 2.06950 R51 2.32830 -0.00008 0.00005 -0.00008 -0.00002 2.32828 R52 2.55058 0.00003 -0.00017 0.00015 -0.00002 2.55055 R53 2.82334 0.00006 0.00000 -0.00002 -0.00002 2.82332 R54 2.07092 0.00006 -0.00014 0.00011 -0.00003 2.07089 R55 2.06618 -0.00003 0.00003 -0.00006 -0.00003 2.06615 R56 2.61701 0.00007 -0.00007 0.00025 0.00017 2.61718 R57 2.59173 0.00012 0.00005 -0.00010 -0.00005 2.59168 R58 2.55435 -0.00004 -0.00002 0.00005 0.00003 2.55438 R59 1.91258 0.00002 -0.00006 0.00006 0.00001 1.91259 R60 2.61297 -0.00001 0.00037 -0.00029 0.00008 2.61306 R61 2.03902 0.00001 -0.00005 0.00004 -0.00001 2.03902 R62 2.50793 -0.00005 -0.00020 -0.00005 -0.00025 2.50769 R63 2.04000 0.00001 0.00002 0.00003 0.00004 2.04004 R64 4.00431 0.00038 0.00079 0.00205 0.00284 4.00715 R65 2.32993 -0.00003 -0.00013 -0.00004 -0.00017 2.32976 R66 2.87019 -0.00006 0.00007 -0.00024 -0.00017 2.87002 R67 2.06880 -0.00002 -0.00007 -0.00004 -0.00011 2.06869 R68 2.06575 0.00001 0.00002 -0.00000 0.00001 2.06576 R69 2.06845 0.00002 0.00005 0.00005 0.00010 2.06856 R70 1.90914 -0.00007 -0.00005 -0.00007 -0.00012 1.90902 R71 1.91411 0.00001 -0.00003 0.00001 -0.00002 1.91409 R72 2.33204 0.00013 -0.00001 0.00007 0.00007 2.33211 R73 2.87334 0.00009 -0.00006 0.00015 0.00009 2.87343 R74 2.06876 0.00000 -0.00006 0.00001 -0.00005 2.06871 R75 2.06625 0.00001 0.00001 0.00001 0.00002 2.06627 R76 2.06915 0.00000 0.00004 0.00002 0.00007 2.06922 R77 1.92251 -0.00013 -0.00007 0.00002 -0.00005 1.92246 R78 1.91139 -0.00004 0.00007 -0.00007 -0.00000 1.91139 R79 2.32515 0.00000 0.00004 -0.00004 0.00000 2.32515 R80 2.86511 -0.00000 -0.00008 0.00000 -0.00008 2.86503 R81 2.06930 -0.00002 -0.00007 -0.00003 -0.00009 2.06920 R82 2.06545 0.00001 -0.00000 0.00002 0.00002 2.06547 R83 2.06749 0.00003 0.00005 0.00007 0.00012 2.06760 R84 1.90985 0.00000 -0.00002 0.00003 0.00002 1.90987 R85 1.91148 0.00002 -0.00003 -0.00002 -0.00005 1.91143 R86 2.32904 0.00003 -0.00009 -0.00000 -0.00009 2.32895 R87 2.86948 -0.00008 0.00009 -0.00023 -0.00014 2.86935 R88 2.07131 -0.00002 0.00010 -0.00004 0.00006 2.07137 R89 2.06397 -0.00010 0.00006 -0.00013 -0.00007 2.06390 R90 2.06744 0.00001 -0.00011 0.00004 -0.00008 2.06736 R91 1.90808 -0.00005 0.00004 -0.00007 -0.00003 1.90805 R92 1.91017 0.00001 0.00000 0.00001 0.00001 1.91018 A1 2.04466 0.00013 0.00092 0.00045 0.00134 2.04600 A2 2.14036 -0.00012 0.00066 -0.00043 0.00021 2.14057 A3 2.09586 -0.00001 -0.00105 0.00000 -0.00108 2.09478 A4 1.87062 -0.00014 0.00105 -0.00075 0.00030 1.87092 A5 1.93987 0.00001 0.00001 0.00021 0.00022 1.94008 A6 1.86646 0.00007 -0.00220 0.00087 -0.00133 1.86513 A7 1.94495 0.00008 -0.00020 0.00011 -0.00009 1.94486 A8 1.93535 0.00007 0.00029 0.00013 0.00042 1.93577 A9 1.90506 -0.00008 0.00096 -0.00053 0.00043 1.90549 A10 2.09881 -0.00042 0.00094 -0.00135 -0.00041 2.09840 A11 2.04494 0.00032 -0.00049 0.00091 0.00042 2.04536 A12 2.13924 0.00010 -0.00047 0.00036 -0.00011 2.13913 A13 1.96548 -0.00010 0.00019 -0.00125 -0.00106 1.96442 A14 1.86726 0.00010 0.00054 0.00066 0.00120 1.86846 A15 1.90209 0.00006 -0.00021 0.00084 0.00063 1.90273 A16 1.91229 -0.00004 -0.00023 0.00040 0.00017 1.91246 A17 1.92982 0.00002 -0.00013 -0.00037 -0.00049 1.92933 A18 1.88419 -0.00005 -0.00017 -0.00021 -0.00038 1.88381 A19 1.82039 0.00021 -0.00419 0.00261 -0.00159 1.81880 A20 2.04613 -0.00008 0.00096 -0.00096 -0.00011 2.04602 A21 2.15148 -0.00007 -0.00049 0.00035 -0.00025 2.15124 A22 2.08516 0.00015 -0.00009 0.00078 0.00059 2.08574 A23 1.94627 0.00037 -0.00068 0.00105 0.00037 1.94663 A24 1.89443 -0.00009 -0.00007 -0.00022 -0.00029 1.89414 A25 1.86439 -0.00015 -0.00098 0.00029 -0.00069 1.86371 A26 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0.00006 0.00011 0.00203 0.00214 0.19564 D106 -3.11893 -0.00007 0.00192 -0.00185 0.00007 -3.11886 D107 0.02820 0.00000 0.00144 -0.00018 0.00127 0.02947 D108 0.01040 -0.00003 0.00042 -0.00055 -0.00013 0.01027 D109 -3.12566 0.00004 -0.00005 0.00112 0.00107 -3.12459 D110 3.11651 0.00005 -0.00227 0.00190 -0.00037 3.11614 D111 -0.01854 0.00003 -0.00193 0.00141 -0.00052 -0.01906 D112 -0.01154 0.00000 -0.00061 0.00046 -0.00015 -0.01169 D113 3.13660 -0.00002 -0.00027 -0.00003 -0.00030 3.13630 D114 -0.00562 0.00006 -0.00007 0.00046 0.00039 -0.00523 D115 3.14133 0.00003 -0.00070 0.00084 0.00015 3.14148 D116 3.13053 -0.00002 0.00039 -0.00119 -0.00079 3.12974 D117 -0.00570 -0.00004 -0.00023 -0.00080 -0.00103 -0.00674 D118 0.00843 0.00003 0.00058 -0.00020 0.00039 0.00881 D119 -2.94701 -0.00004 -0.00182 0.00026 -0.00155 -2.94856 D120 -3.13916 0.00005 0.00027 0.00025 0.00052 -3.13864 D121 0.18859 -0.00002 -0.00213 0.00071 -0.00141 0.18717 D122 -0.00163 -0.00006 -0.00031 -0.00016 -0.00047 -0.00211 D123 2.95830 -0.00005 0.00150 -0.00054 0.00097 2.95926 D124 3.13447 -0.00003 0.00033 -0.00056 -0.00022 3.13424 D125 -0.18879 -0.00003 0.00214 -0.00093 0.00121 -0.18758 D126 -0.69958 -0.00002 -0.00211 -0.00188 -0.00398 -0.70356 D127 -3.06186 0.00001 -0.00690 -0.00226 -0.00916 -3.07102 D128 1.19242 0.00033 -0.00282 -0.00102 -0.00384 1.18859 D129 2.66187 -0.00007 -0.00460 -0.00137 -0.00597 2.65590 D130 0.29959 -0.00003 -0.00940 -0.00175 -0.01115 0.28844 D131 -1.72931 0.00028 -0.00531 -0.00051 -0.00583 -1.73514 D132 1.48679 0.00004 0.00155 0.00191 0.00346 1.49025 D133 -0.68561 0.00006 0.00183 0.00141 0.00323 -0.68238 D134 -2.76794 -0.00000 0.00150 0.00169 0.00319 -2.76475 D135 -1.93804 0.00002 -0.00430 -0.00005 -0.00434 -1.94238 D136 2.17274 0.00004 -0.00402 -0.00055 -0.00457 2.16817 D137 0.09041 -0.00002 -0.00435 -0.00027 -0.00462 0.08580 D138 0.13101 -0.00004 0.00264 0.00094 0.00358 0.13458 D139 -3.03975 -0.00001 0.00116 0.00048 0.00164 -3.03811 D140 2.98934 -0.00006 -0.00331 -0.00091 -0.00422 2.98512 D141 -0.18141 -0.00002 -0.00479 -0.00138 -0.00616 -0.18757 D142 -3.01855 -0.00013 -0.00139 0.00258 0.00120 -3.01736 D143 0.14242 -0.00018 0.00067 -0.00148 -0.00081 0.14161 D144 -0.82053 0.00013 -0.00170 0.00326 0.00156 -0.81897 D145 2.34044 0.00008 0.00035 -0.00080 -0.00045 2.34000 D146 1.23144 0.00006 -0.00138 0.00354 0.00216 1.23359 D147 -1.89077 0.00001 0.00067 -0.00052 0.00015 -1.89062 D148 -1.03592 0.00001 -0.00047 0.00184 0.00137 -1.03455 D149 1.07378 0.00009 -0.00094 0.00193 0.00100 1.07477 D150 3.08814 0.00005 -0.00030 0.00136 0.00105 3.08920 D151 3.02386 -0.00003 0.00012 0.00123 0.00135 3.02522 D152 -1.14962 0.00005 -0.00034 0.00132 0.00098 -1.14864 D153 0.86474 0.00001 0.00029 0.00075 0.00104 0.86578 D154 1.01297 -0.00001 -0.00014 0.00087 0.00073 1.01370 D155 3.12267 0.00006 -0.00061 0.00096 0.00035 3.12302 D156 -1.14615 0.00002 0.00002 0.00039 0.00041 -1.14574 D157 -0.03103 0.00005 0.00315 0.00225 0.00540 -0.02563 D158 3.11753 0.00000 -0.00465 0.00158 -0.00308 3.11446 D159 3.13067 -0.00000 0.00528 -0.00197 0.00331 3.13398 D160 -0.00395 -0.00006 -0.00252 -0.00264 -0.00516 -0.00911 D161 -1.53010 0.00023 0.00583 -0.00103 0.00480 -1.52530 D162 1.57665 0.00027 0.00696 -0.00238 0.00458 1.58123 D163 2.63953 0.00006 0.00640 -0.00117 0.00523 2.64476 D164 -0.53691 0.00010 0.00753 -0.00251 0.00502 -0.53189 D165 0.59564 0.00010 0.00583 -0.00058 0.00525 0.60089 D166 -2.58080 0.00014 0.00696 -0.00193 0.00504 -2.57576 D167 3.11899 -0.00003 0.00039 -0.00026 0.00012 3.11911 D168 -0.03524 0.00001 -0.00197 -0.00010 -0.00207 -0.03731 D169 0.00464 -0.00007 -0.00051 0.00080 0.00029 0.00492 D170 3.13360 -0.00002 -0.00287 0.00095 -0.00191 3.13169 D171 -3.11542 -0.00003 -0.00090 0.00096 0.00005 -3.11537 D172 0.00712 0.00003 -0.00188 0.00066 -0.00123 0.00589 D173 -0.00359 0.00001 0.00005 -0.00018 -0.00013 -0.00372 D174 3.11895 0.00006 -0.00093 -0.00048 -0.00142 3.11754 D175 -0.00413 0.00011 0.00082 -0.00117 -0.00035 -0.00448 D176 3.13162 0.00003 -0.00084 0.00085 0.00001 3.13163 D177 -3.13321 0.00006 0.00315 -0.00133 0.00183 -3.13139 D178 0.00254 -0.00002 0.00149 0.00069 0.00218 0.00472 D179 0.00121 0.00006 0.00044 -0.00051 -0.00007 0.00114 D180 -3.12795 0.00009 -0.00843 0.00119 -0.00725 -3.13520 D181 -3.12268 0.00000 0.00136 -0.00023 0.00113 -3.12155 D182 0.03135 0.00003 -0.00751 0.00146 -0.00606 0.02529 D183 0.00180 -0.00010 -0.00077 0.00102 0.00025 0.00206 D184 3.13082 -0.00012 0.00821 -0.00068 0.00752 3.13834 D185 -3.13377 -0.00002 0.00094 -0.00106 -0.00011 -3.13389 D186 -0.00476 -0.00004 0.00993 -0.00276 0.00716 0.00240 D187 1.74810 0.00000 -0.00280 -0.00107 -0.00386 1.74424 D188 -2.18422 -0.00000 0.00412 -0.00129 0.00283 -2.18140 D189 -0.25842 0.00027 0.00062 -0.00043 0.00019 -0.25822 D190 -1.37849 0.00003 -0.01350 0.00096 -0.01254 -1.39102 D191 0.97238 0.00003 -0.00659 0.00075 -0.00585 0.96653 D192 2.89818 0.00031 -0.01008 0.00160 -0.00848 2.88970 D193 -2.10788 -0.00003 -0.00851 -0.00236 -0.01087 -2.11876 D194 0.01284 -0.00002 -0.00818 -0.00224 -0.01042 0.00242 D195 2.13601 -0.00003 -0.00830 -0.00238 -0.01069 2.12532 D196 1.02503 -0.00001 -0.00706 -0.00191 -0.00897 1.01606 D197 -3.13743 0.00000 -0.00673 -0.00179 -0.00851 3.13724 D198 -1.01427 -0.00001 -0.00685 -0.00193 -0.00878 -1.02305 D199 -2.14703 0.00002 -0.00358 -0.00009 -0.00366 -2.15069 D200 -0.02429 -0.00000 -0.00335 -0.00035 -0.00370 -0.02800 D201 2.09664 0.00003 -0.00371 0.00005 -0.00366 2.09298 D202 1.00393 -0.00001 -0.00438 -0.00052 -0.00491 0.99902 D203 3.12666 -0.00004 -0.00415 -0.00079 -0.00495 3.12172 D204 -1.03559 -0.00001 -0.00451 -0.00038 -0.00490 -1.04049 D205 -2.01799 -0.00004 -0.00662 -0.00313 -0.00975 -2.02775 D206 0.10079 -0.00003 -0.00646 -0.00304 -0.00949 0.09130 D207 2.22507 -0.00004 -0.00650 -0.00316 -0.00966 2.21541 D208 1.10333 -0.00001 -0.00642 -0.00282 -0.00923 1.09410 D209 -3.06107 -0.00000 -0.00626 -0.00272 -0.00897 -3.07005 D210 -0.93679 -0.00001 -0.00630 -0.00284 -0.00914 -0.94593 D211 -1.90004 -0.00001 0.00707 0.00086 0.00793 -1.89211 D212 0.21708 0.00003 0.00640 0.00140 0.00780 0.22487 D213 2.34651 -0.00002 0.00691 0.00072 0.00764 2.35414 D214 1.21260 0.00003 0.00560 0.00040 0.00600 1.21860 D215 -2.95346 0.00006 0.00493 0.00094 0.00586 -2.94760 D216 -0.82403 0.00002 0.00544 0.00026 0.00570 -0.81833 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.071301 0.001800 NO RMS Displacement 0.015130 0.001200 NO Predicted change in Energy=-2.157372D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:19:26 2025, MaxMem= 4026531840 cpu: 3.5 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.246470 5.186735 -0.614650 2 6 0 2.007455 5.085129 -1.375902 3 6 0 1.493618 6.511414 -1.597320 4 8 0 1.353572 7.283980 -0.631629 5 6 0 0.965563 4.218477 -0.632753 6 16 0 -0.541415 3.887101 -1.655381 7 1 0 3.282890 5.881490 0.119417 8 1 0 2.257742 4.608961 -2.326485 9 1 0 1.454489 3.272458 -0.383370 10 1 0 0.692762 4.713649 0.303492 11 7 0 -0.746432 9.038457 0.591411 12 6 0 -1.440770 8.046836 1.411664 13 6 0 -0.560377 7.565817 2.586085 14 8 0 -0.952630 7.645026 3.750912 15 6 0 -1.933517 6.910536 0.493987 16 16 0 -2.743098 5.502593 1.383708 17 1 0 -0.026227 8.697548 -0.040639 18 1 0 -2.286751 8.557001 1.873667 19 1 0 -2.642131 7.349204 -0.215990 20 1 0 -1.092710 6.522758 -0.084627 21 7 0 -3.000475 -3.870755 1.851471 22 6 0 -3.290969 -2.450719 1.727413 23 6 0 -4.165590 -2.119925 0.503054 24 8 0 -4.890906 -1.117483 0.519680 25 6 0 -1.950769 -1.664859 1.696755 26 6 0 -2.097956 -0.178709 1.654903 27 7 0 -2.593861 0.578599 2.703109 28 6 0 -1.825821 0.729664 0.663837 29 6 0 -2.618921 1.874778 2.324215 30 7 0 -2.159628 2.002863 1.087098 31 1 0 -2.037898 -4.178494 1.803444 32 1 0 -3.885071 -2.136506 2.590821 33 1 0 -1.378147 -1.963075 2.583876 34 1 0 -1.370963 -1.974046 0.820502 35 1 0 -2.886145 0.232808 3.608479 36 1 0 -1.419659 0.551353 -0.320993 37 1 0 -2.963579 2.678722 2.957125 38 7 0 -7.343990 0.360704 -0.255425 39 6 0 -7.729545 0.623507 -1.630348 40 6 0 -8.681578 -0.430102 -2.236317 41 8 0 -8.975048 -0.389168 -3.432228 42 6 0 -6.494660 0.780205 -2.555307 43 6 0 -5.574915 1.887481 -2.155120 44 7 0 -5.711961 3.202984 -2.565934 45 6 0 -4.483745 1.892529 -1.324326 46 6 0 -4.730865 3.938644 -1.997254 47 7 0 -3.964826 3.170946 -1.232545 48 1 0 -6.550404 -0.258766 -0.087427 49 1 0 -8.294794 1.561359 -1.614662 50 1 0 -5.928186 -0.157858 -2.547007 51 1 0 -6.860459 0.920855 -3.576013 52 1 0 -6.418013 3.559164 -3.197574 53 1 0 -4.058985 1.062656 -0.781062 54 1 0 -4.605244 4.998213 -2.161408 55 30 0 -2.274258 3.764915 -0.098668 56 6 0 4.299468 4.344362 -0.808772 57 8 0 4.285182 3.452234 -1.659554 58 6 0 5.501902 4.581505 0.088175 59 1 0 6.375651 4.784475 -0.539310 60 1 0 5.368666 5.409509 0.789344 61 1 0 5.708364 3.666718 0.652764 62 7 0 1.238950 6.881233 -2.859258 63 1 0 1.299497 6.228586 -3.627965 64 1 0 0.850650 7.798723 -3.041971 65 6 0 -1.003844 10.373120 0.656646 66 8 0 -1.846252 10.864531 1.412862 67 6 0 -0.180523 11.236053 -0.286527 68 1 0 0.357411 11.988811 0.298605 69 1 0 0.539179 10.667557 -0.881853 70 1 0 -0.857500 11.769138 -0.962186 71 7 0 0.653711 7.066393 2.248428 72 1 0 1.004774 7.068784 1.293600 73 1 0 1.280098 6.789602 2.992798 74 6 0 -3.960322 -4.742482 2.291498 75 8 0 -5.119806 -4.374426 2.476052 76 6 0 -3.512144 -6.174686 2.507178 77 1 0 -4.050702 -6.823964 1.809062 78 1 0 -2.437983 -6.321316 2.368179 79 1 0 -3.787668 -6.481044 3.520759 80 7 0 -4.042599 -2.933953 -0.559060 81 1 0 -3.501683 -3.785865 -0.503471 82 1 0 -4.603961 -2.769352 -1.384214 83 6 0 -7.773550 1.155236 0.774007 84 8 0 -8.612754 2.044923 0.622118 85 6 0 -7.174022 0.837164 2.132282 86 1 0 -7.944094 0.376976 2.762123 87 1 0 -6.315315 0.165094 2.070824 88 1 0 -6.876252 1.774020 2.612359 89 7 0 -9.165682 -1.352516 -1.378138 90 1 0 -8.894104 -1.354425 -0.405652 91 1 0 -9.812407 -2.053251 -1.713520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0688695 0.0267416 0.0230708 Leave Link 202 at Sun Jan 5 00:19:26 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7552.1090945007 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6845 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.12D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 488 GePol: Fraction of low-weight points (<1% of avg) = 7.13% GePol: Cavity surface area = 861.343 Ang**2 GePol: Cavity volume = 967.786 Ang**3 Leave Link 301 at Sun Jan 5 00:19:26 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 26771 LenP2D= 82250. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 782 782 782 782 782 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:19:27 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:19:27 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.002531 0.002702 -0.003205 Rot= 1.000000 0.000091 -0.000002 -0.000146 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39237112055 Leave Link 401 at Sun Jan 5 00:19:30 2025, MaxMem= 4026531840 cpu: 67.0 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 140562075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 6827. Iteration 1 A*A^-1 deviation from orthogonality is 5.80D-15 for 4948 204. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 6827. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-14 for 4859 4819. E= -3298.68776485038 DIIS: error= 9.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68776485038 IErMin= 1 ErrMin= 9.47D-04 ErrMax= 9.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-04 BMatP= 7.23D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.765 Goal= None Shift= 0.000 RMSDP=5.56D-05 MaxDP=6.13D-03 OVMax= 7.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.56D-05 CP: 1.00D+00 E= -3298.68906709494 Delta-E= -0.001302244560 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68906709494 IErMin= 2 ErrMin= 1.63D-04 ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-06 BMatP= 7.23D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: -0.702D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.701D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.02D-06 MaxDP=6.48D-04 DE=-1.30D-03 OVMax= 1.07D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.46D-06 CP: 1.00D+00 1.09D+00 E= -3298.68908286591 Delta-E= -0.000015770976 Rises=F Damp=F DIIS: error= 5.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68908286591 IErMin= 3 ErrMin= 5.35D-05 ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-06 BMatP= 9.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-01 0.410D+00 0.621D+00 Coeff: -0.309D-01 0.410D+00 0.621D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=3.84D-04 DE=-1.58D-05 OVMax= 5.05D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.77D-06 CP: 1.00D+00 1.10D+00 7.38D-01 E= -3298.68908425003 Delta-E= -0.000001384116 Rises=F Damp=F DIIS: error= 3.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68908425003 IErMin= 4 ErrMin= 3.36D-05 ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 3.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.138D+00 0.420D+00 0.453D+00 Coeff: -0.113D-01 0.138D+00 0.420D+00 0.453D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=1.86D-04 DE=-1.38D-06 OVMax= 2.68D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.88D-07 CP: 1.00D+00 1.10D+00 8.18D-01 6.01D-01 E= -3298.68908561767 Delta-E= -0.000001367642 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68908561767 IErMin= 5 ErrMin= 4.98D-06 ErrMax= 4.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-08 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02 0.909D-02 0.103D+00 0.185D+00 0.704D+00 Coeff: -0.134D-02 0.909D-02 0.103D+00 0.185D+00 0.704D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=4.30D-05 DE=-1.37D-06 OVMax= 4.61D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.92D-07 CP: 1.00D+00 1.10D+00 8.41D-01 6.49D-01 7.54D-01 E= -3298.68908565313 Delta-E= -0.000000035456 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68908565313 IErMin= 6 ErrMin= 2.28D-06 ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 4.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.726D-03-0.139D-01 0.281D-02 0.464D-01 0.419D+00 0.545D+00 Coeff: 0.726D-03-0.139D-01 0.281D-02 0.464D-01 0.419D+00 0.545D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=1.42D-05 DE=-3.55D-08 OVMax= 1.78D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.94D-08 CP: 1.00D+00 1.10D+00 8.45D-01 6.55D-01 8.31D-01 CP: 6.43D-01 E= -3298.68908566546 Delta-E= -0.000000012331 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68908566546 IErMin= 7 ErrMin= 5.23D-07 ErrMax= 5.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-10 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-03-0.768D-02-0.430D-02 0.137D-01 0.179D+00 0.284D+00 Coeff-Com: 0.535D+00 Coeff: 0.447D-03-0.768D-02-0.430D-02 0.137D-01 0.179D+00 0.284D+00 Coeff: 0.535D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=4.09D-06 DE=-1.23D-08 OVMax= 5.11D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.20D-08 CP: 1.00D+00 1.10D+00 8.45D-01 6.60D-01 8.47D-01 CP: 6.45D-01 8.08D-01 E= -3298.68908566644 Delta-E= -0.000000000982 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68908566644 IErMin= 8 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 7.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.176D-02-0.284D-02-0.518D-03 0.259D-01 0.630D-01 Coeff-Com: 0.292D+00 0.624D+00 Coeff: 0.119D-03-0.176D-02-0.284D-02-0.518D-03 0.259D-01 0.630D-01 Coeff: 0.292D+00 0.624D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=1.26D-06 DE=-9.82D-10 OVMax= 2.11D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.10D+00 8.45D-01 6.61D-01 8.51D-01 CP: 6.64D-01 8.73D-01 7.70D-01 E= -3298.68908566625 Delta-E= 0.000000000193 Rises=F Damp=F DIIS: error= 8.82D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3298.68908566644 IErMin= 9 ErrMin= 8.82D-08 ErrMax= 8.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.653D-05 0.803D-04-0.113D-02-0.246D-02-0.111D-01-0.362D-02 Coeff-Com: 0.981D-01 0.378D+00 0.542D+00 Coeff: 0.653D-05 0.803D-04-0.113D-02-0.246D-02-0.111D-01-0.362D-02 Coeff: 0.981D-01 0.378D+00 0.542D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.44D-09 MaxDP=6.05D-07 DE= 1.93D-10 OVMax= 8.11D-07 Error on total polarization charges = 0.01297 SCF Done: E(RB3LYP) = -3298.68908567 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0283 KE= 3.207783858428D+03 PE=-2.287318208488D+04 EE= 8.814600046284D+03 Leave Link 502 at Sun Jan 5 00:20:39 2025, MaxMem= 4026531840 cpu: 1539.0 elap: 68.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:20:39 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 26771 LenP2D= 82250. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 307 Leave Link 701 at Sun Jan 5 00:20:42 2025, MaxMem= 4026531840 cpu: 71.5 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:20:42 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:20:54 2025, MaxMem= 4026531840 cpu: 300.1 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.63680979D+00-9.41174010D+00-2.13189402D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000073969 0.000102668 0.000141233 2 6 -0.000169309 -0.000098169 0.000008119 3 6 -0.000132785 0.000110041 -0.000196392 4 8 0.000061221 -0.000073714 0.000131047 5 6 0.000417157 -0.000043385 -0.000045414 6 16 0.000098023 0.000124355 0.000055802 7 1 0.000003904 0.000056663 -0.000017540 8 1 -0.000070821 -0.000042920 0.000017095 9 1 -0.000013983 0.000010008 0.000022516 10 1 -0.000033867 -0.000020833 -0.000025679 11 7 -0.000091505 0.000093170 0.000351110 12 6 0.000181186 0.000359935 -0.000124797 13 6 0.000158232 0.000154061 -0.000298179 14 8 -0.000051010 -0.000112909 0.000056495 15 6 -0.000080164 -0.000006695 -0.000157187 16 16 -0.000167369 0.000160907 -0.000104286 17 1 -0.000113632 -0.000098757 -0.000039612 18 1 0.000060276 -0.000090052 0.000021090 19 1 0.000049568 0.000009097 0.000037940 20 1 0.000025488 -0.000009396 0.000087159 21 7 -0.000004522 0.000097432 0.000108753 22 6 0.000185839 0.000012306 -0.000086835 23 6 -0.000323157 -0.000190151 0.000068812 24 8 0.000143098 -0.000008389 -0.000115121 25 6 -0.000027117 -0.000032446 -0.000027771 26 6 -0.000082783 -0.000027421 0.000018409 27 7 -0.000006000 0.000022298 -0.000042740 28 6 0.000037099 0.000064371 0.000042531 29 6 -0.000017191 0.000072792 0.000012343 30 7 0.000054553 -0.000231156 -0.000075182 31 1 0.000000203 -0.000011784 -0.000032635 32 1 0.000060345 0.000015530 0.000020850 33 1 -0.000055526 0.000001967 0.000028141 34 1 0.000040384 0.000008500 0.000041933 35 1 0.000042474 -0.000011575 0.000020982 36 1 0.000008055 -0.000045431 0.000001425 37 1 0.000028632 0.000001111 0.000015750 38 7 0.000168539 -0.000163801 -0.000115134 39 6 -0.000015231 0.000089286 -0.000083947 40 6 0.000087069 0.000155354 -0.000084978 41 8 -0.000040245 -0.000043926 0.000065045 42 6 -0.000022674 -0.000074464 0.000078379 43 6 -0.000096039 -0.000005070 0.000052546 44 7 0.000083971 0.000029964 -0.000121477 45 6 -0.000058663 0.000107641 -0.000023122 46 6 0.000014486 0.000047977 0.000029022 47 7 -0.000335560 -0.000258150 0.000298357 48 1 0.000023017 -0.000048772 0.000032433 49 1 -0.000008871 0.000028479 0.000029341 50 1 0.000035448 -0.000053689 -0.000042433 51 1 -0.000009474 -0.000034177 0.000015771 52 1 0.000010181 0.000026599 -0.000014417 53 1 0.000059247 -0.000016822 -0.000018294 54 1 -0.000030424 0.000013043 0.000039585 55 30 0.000178716 0.000061017 -0.000044658 56 6 0.000162839 -0.000105448 -0.000046490 57 8 -0.000033107 0.000048105 -0.000017153 58 6 -0.000012596 0.000004503 -0.000030659 59 1 -0.000002678 -0.000024563 0.000004975 60 1 -0.000012574 0.000002369 -0.000007986 61 1 0.000006998 -0.000000652 0.000030431 62 7 -0.000012622 0.000001110 0.000095324 63 1 -0.000029284 0.000031451 0.000009532 64 1 0.000053206 0.000021275 -0.000038549 65 6 -0.000032695 -0.000281159 -0.000026791 66 8 -0.000037751 0.000031404 -0.000033204 67 6 0.000010832 0.000060884 -0.000062795 68 1 -0.000001754 -0.000009548 0.000024652 69 1 0.000011858 0.000014163 0.000005148 70 1 0.000009978 0.000008965 0.000003815 71 7 0.000027271 -0.000022911 0.000115322 72 1 -0.000094200 -0.000105388 -0.000029451 73 1 0.000004075 -0.000032460 -0.000049481 74 6 -0.000074383 0.000003446 -0.000081568 75 8 0.000032091 -0.000011490 -0.000007006 76 6 0.000019215 -0.000025483 -0.000016131 77 1 -0.000023005 0.000008845 0.000028289 78 1 0.000002144 0.000006268 0.000001938 79 1 0.000033073 -0.000017263 0.000026525 80 7 0.000059613 0.000074091 -0.000040945 81 1 0.000006886 0.000022184 -0.000011487 82 1 -0.000016979 0.000061577 -0.000022867 83 6 -0.000294511 -0.000134236 0.000185530 84 8 0.000066316 0.000146707 -0.000009819 85 6 0.000001231 0.000020172 0.000004692 86 1 -0.000010000 0.000016793 -0.000054142 87 1 -0.000013404 0.000073610 -0.000008010 88 1 0.000024935 0.000002572 0.000031609 89 7 0.000019356 -0.000100380 0.000027220 90 1 -0.000019218 0.000017878 -0.000018388 91 1 -0.000015675 0.000010096 0.000005737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417157 RMS 0.000091751 Leave Link 716 at Sun Jan 5 00:20:54 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 0.000636498 RMS 0.000097752 Search for a local minimum. Step number 45 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .97752D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 DE= -2.72D-05 DEPred=-2.16D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 9.35D-02 DXNew= 1.1174D+00 2.8037D-01 Trust test= 1.26D+00 RLast= 9.35D-02 DXMaxT set to 6.64D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 ITU= 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00091 0.00134 0.00264 0.00317 0.00396 Eigenvalues --- 0.00413 0.00443 0.00455 0.00478 0.00488 Eigenvalues --- 0.00530 0.00558 0.00651 0.00660 0.00666 Eigenvalues --- 0.00713 0.00738 0.00851 0.00900 0.01094 Eigenvalues --- 0.01191 0.01320 0.01342 0.01394 0.01422 Eigenvalues --- 0.01438 0.01444 0.01466 0.01510 0.01524 Eigenvalues --- 0.01583 0.01737 0.01867 0.01981 0.02078 Eigenvalues --- 0.02088 0.02116 0.02150 0.02199 0.02225 Eigenvalues --- 0.02270 0.02280 0.02317 0.02367 0.02382 Eigenvalues --- 0.02403 0.02432 0.02461 0.02482 0.02537 Eigenvalues --- 0.02546 0.02552 0.02602 0.02709 0.02884 Eigenvalues --- 0.03121 0.03319 0.03577 0.03734 0.04099 Eigenvalues --- 0.04125 0.04349 0.04539 0.04593 0.04781 Eigenvalues --- 0.05003 0.05042 0.05175 0.05274 0.05379 Eigenvalues --- 0.05498 0.05575 0.05921 0.05962 0.06146 Eigenvalues --- 0.06337 0.06472 0.06583 0.06819 0.06907 Eigenvalues --- 0.06944 0.06950 0.07003 0.07020 0.07243 Eigenvalues --- 0.07462 0.07571 0.07591 0.07594 0.07696 Eigenvalues --- 0.09468 0.09572 0.09685 0.10447 0.11133 Eigenvalues --- 0.11408 0.11563 0.11938 0.12316 0.12946 Eigenvalues --- 0.13059 0.13520 0.14167 0.14743 0.14829 Eigenvalues --- 0.15247 0.15521 0.15656 0.15795 0.15907 Eigenvalues --- 0.15925 0.15947 0.15975 0.15981 0.15988 Eigenvalues --- 0.15997 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16007 Eigenvalues --- 0.16009 0.16014 0.16019 0.16022 0.16042 Eigenvalues --- 0.16052 0.16072 0.16172 0.16238 0.16607 Eigenvalues --- 0.17236 0.17503 0.17923 0.18153 0.18772 Eigenvalues --- 0.19110 0.19393 0.20473 0.20968 0.21252 Eigenvalues --- 0.21820 0.22025 0.22068 0.22142 0.22266 Eigenvalues --- 0.22753 0.22838 0.23467 0.23492 0.23683 Eigenvalues --- 0.23816 0.24073 0.24650 0.24780 0.24910 Eigenvalues --- 0.24965 0.24988 0.24999 0.25014 0.25070 Eigenvalues --- 0.25120 0.25164 0.25241 0.25445 0.25537 Eigenvalues --- 0.25646 0.25912 0.26604 0.27896 0.28933 Eigenvalues --- 0.29146 0.29190 0.29366 0.29441 0.29591 Eigenvalues --- 0.30344 0.31184 0.31510 0.31530 0.31558 Eigenvalues --- 0.31633 0.31996 0.32609 0.33147 0.33364 Eigenvalues --- 0.33540 0.34218 0.34730 0.34781 0.34794 Eigenvalues --- 0.34801 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34815 0.34820 0.34842 0.35293 Eigenvalues --- 0.35832 0.35926 0.35935 0.35989 0.36006 Eigenvalues --- 0.36015 0.36030 0.36046 0.36075 0.36094 Eigenvalues --- 0.36110 0.36116 0.36134 0.36171 0.36424 Eigenvalues --- 0.36449 0.37037 0.38622 0.41740 0.43179 Eigenvalues --- 0.44922 0.45622 0.45958 0.45968 0.45973 Eigenvalues --- 0.45975 0.45978 0.45989 0.46005 0.46361 Eigenvalues --- 0.47870 0.48260 0.50805 0.51245 0.51312 Eigenvalues --- 0.51376 0.51482 0.51613 0.53521 0.54074 Eigenvalues --- 0.54118 0.54590 0.54990 0.55409 0.55924 Eigenvalues --- 0.56138 0.56437 0.57607 0.58303 0.58469 Eigenvalues --- 0.60928 0.72700 0.91498 0.91540 0.91641 Eigenvalues --- 0.93061 0.96964 0.97397 0.97637 0.98099 Eigenvalues --- 2.34455 2.93330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.74836735D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.72D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3596858040D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.40D-05 Info= 0 Equed=N FErr= 1.64D-12 BErr= 6.08D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.28213 0.21143 -0.45366 -0.46796 0.17062 RFO-DIIS coefs: 0.38995 -0.11902 0.05397 -0.01957 -0.04790 Iteration 1 RMS(Cart)= 0.00739678 RMS(Int)= 0.00002084 Iteration 2 RMS(Cart)= 0.00003012 RMS(Int)= 0.00001508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001508 ITry= 1 IFail=0 DXMaxC= 3.67D-02 DCOld= 1.00D+10 DXMaxT= 6.64D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75472 0.00008 0.00003 0.00024 0.00027 2.75499 R2 1.91121 0.00003 0.00008 -0.00003 0.00004 1.91125 R3 2.57453 0.00014 0.00051 -0.00005 0.00046 2.57498 R4 2.89526 0.00010 0.00012 -0.00004 0.00008 2.89534 R5 2.92077 -0.00021 -0.00016 -0.00065 -0.00081 2.91996 R6 2.06403 -0.00001 -0.00019 0.00005 -0.00015 2.06389 R7 2.35195 0.00005 -0.00006 0.00004 -0.00003 2.35193 R8 2.53118 -0.00005 -0.00006 -0.00014 -0.00020 2.53099 R9 3.49807 0.00013 0.00046 0.00021 0.00067 3.49874 R10 2.06680 -0.00001 0.00012 -0.00009 0.00003 2.06684 R11 2.06678 -0.00002 -0.00017 0.00005 -0.00011 2.06667 R12 4.40798 0.00008 0.00047 0.00073 0.00119 4.40917 R13 2.76329 -0.00036 -0.00086 -0.00002 -0.00087 2.76241 R14 1.92196 -0.00002 0.00023 -0.00008 0.00014 1.92210 R15 2.57159 -0.00017 -0.00011 -0.00027 -0.00038 2.57121 R16 2.91884 -0.00010 -0.00030 -0.00010 -0.00040 2.91844 R17 2.91294 -0.00007 0.00010 0.00038 0.00048 2.91342 R18 2.06093 -0.00008 -0.00020 -0.00001 -0.00021 2.06072 R19 2.32748 0.00006 -0.00005 0.00010 0.00005 2.32753 R20 2.56157 -0.00001 -0.00004 -0.00029 -0.00033 2.56124 R21 3.49948 0.00005 0.00072 -0.00005 0.00067 3.50015 R22 2.06891 -0.00005 -0.00009 -0.00007 -0.00016 2.06875 R23 2.06329 -0.00002 0.00007 -0.00004 0.00003 2.06331 R24 4.40625 -0.00003 -0.00082 0.00071 -0.00011 4.40614 R25 2.74907 -0.00006 0.00001 -0.00012 -0.00010 2.74896 R26 1.91186 0.00000 0.00008 -0.00004 0.00004 1.91190 R27 2.58750 0.00002 0.00016 -0.00015 0.00001 2.58751 R28 2.91131 0.00016 0.00006 0.00028 0.00034 2.91165 R29 2.93647 -0.00010 0.00008 -0.00022 -0.00014 2.93634 R30 2.06764 -0.00001 -0.00006 -0.00001 -0.00007 2.06757 R31 2.33842 -0.00009 0.00002 -0.00007 -0.00004 2.33837 R32 2.53945 -0.00003 -0.00005 -0.00003 -0.00008 2.53938 R33 2.82326 -0.00002 -0.00007 0.00001 -0.00006 2.82320 R34 2.07338 -0.00001 -0.00000 -0.00001 -0.00001 2.07337 R35 2.06974 -0.00002 -0.00003 -0.00002 -0.00005 2.06969 R36 2.61723 0.00003 0.00007 -0.00005 0.00002 2.61725 R37 2.59203 -0.00010 -0.00009 0.00006 -0.00002 2.59201 R38 2.55237 0.00006 0.00020 -0.00008 0.00012 2.55249 R39 1.91292 0.00001 0.00001 0.00001 0.00002 1.91294 R40 2.61276 -0.00007 -0.00000 -0.00006 -0.00007 2.61269 R41 2.04113 0.00001 -0.00002 0.00003 0.00001 2.04114 R42 2.50545 0.00000 -0.00002 0.00001 -0.00001 2.50544 R43 2.04028 0.00000 0.00000 0.00001 0.00001 2.04029 R44 4.01939 0.00006 0.00124 0.00090 0.00214 4.02153 R45 2.74377 0.00005 0.00051 -0.00028 0.00023 2.74400 R46 1.92877 0.00005 0.00002 0.00013 0.00015 1.92892 R47 2.58798 0.00025 0.00032 0.00016 0.00047 2.58846 R48 2.91757 -0.00004 0.00011 -0.00035 -0.00024 2.91733 R49 2.93063 -0.00000 0.00013 -0.00043 -0.00029 2.93033 R50 2.06950 0.00003 0.00007 0.00004 0.00011 2.06962 R51 2.32828 -0.00005 -0.00002 -0.00003 -0.00005 2.32823 R52 2.55055 0.00006 -0.00001 0.00005 0.00005 2.55060 R53 2.82332 0.00007 -0.00001 0.00005 0.00004 2.82336 R54 2.07089 0.00007 0.00003 0.00009 0.00012 2.07101 R55 2.06615 -0.00001 -0.00010 0.00005 -0.00005 2.06610 R56 2.61718 0.00008 0.00017 0.00010 0.00028 2.61746 R57 2.59168 0.00007 -0.00006 0.00003 -0.00003 2.59165 R58 2.55438 -0.00002 0.00006 -0.00002 0.00004 2.55442 R59 1.91259 0.00001 0.00002 -0.00001 0.00001 1.91260 R60 2.61306 -0.00002 -0.00012 -0.00003 -0.00016 2.61290 R61 2.03902 0.00003 0.00000 0.00004 0.00004 2.03906 R62 2.50769 0.00000 -0.00012 0.00003 -0.00009 2.50759 R63 2.04004 0.00000 0.00003 0.00000 0.00003 2.04007 R64 4.00715 0.00020 0.00242 0.00028 0.00270 4.00985 R65 2.32976 -0.00002 -0.00008 0.00002 -0.00007 2.32969 R66 2.87002 -0.00001 -0.00010 -0.00001 -0.00011 2.86990 R67 2.06869 -0.00001 -0.00004 -0.00002 -0.00006 2.06862 R68 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R69 2.06856 0.00002 0.00005 0.00003 0.00008 2.06864 R70 1.90902 -0.00003 -0.00015 0.00009 -0.00006 1.90896 R71 1.91409 0.00000 0.00000 -0.00001 -0.00000 1.91408 R72 2.33211 0.00002 0.00012 -0.00005 0.00008 2.33219 R73 2.87343 0.00008 0.00024 0.00004 0.00028 2.87371 R74 2.06871 0.00001 -0.00000 0.00001 0.00001 2.06872 R75 2.06627 -0.00000 0.00001 0.00000 0.00001 2.06628 R76 2.06922 -0.00000 0.00002 -0.00001 0.00001 2.06923 R77 1.92246 -0.00001 -0.00001 -0.00007 -0.00009 1.92238 R78 1.91139 -0.00003 -0.00008 0.00005 -0.00003 1.91136 R79 2.32515 -0.00003 0.00003 -0.00004 -0.00000 2.32515 R80 2.86503 0.00004 0.00002 0.00006 0.00009 2.86512 R81 2.06920 -0.00001 -0.00004 -0.00002 -0.00006 2.06914 R82 2.06547 -0.00000 0.00000 0.00000 0.00001 2.06547 R83 2.06760 0.00002 0.00005 0.00004 0.00010 2.06770 R84 1.90987 -0.00002 0.00002 -0.00003 -0.00001 1.90986 R85 1.91143 0.00004 -0.00003 0.00006 0.00003 1.91146 R86 2.32895 0.00006 -0.00004 0.00009 0.00004 2.32899 R87 2.86935 -0.00006 0.00001 -0.00020 -0.00018 2.86916 R88 2.07137 -0.00003 -0.00000 -0.00006 -0.00006 2.07131 R89 2.06390 -0.00006 -0.00009 0.00002 -0.00007 2.06383 R90 2.06736 0.00002 -0.00001 0.00004 0.00003 2.06739 R91 1.90805 -0.00003 -0.00006 0.00002 -0.00003 1.90802 R92 1.91018 0.00000 0.00002 -0.00002 0.00000 1.91018 A1 2.04600 0.00001 0.00096 -0.00042 0.00051 2.04651 A2 2.14057 -0.00005 -0.00029 0.00023 -0.00008 2.14048 A3 2.09478 0.00004 -0.00037 0.00018 -0.00022 2.09456 A4 1.87092 -0.00010 -0.00030 -0.00008 -0.00038 1.87054 A5 1.94008 0.00002 -0.00003 0.00020 0.00016 1.94025 A6 1.86513 0.00004 -0.00028 0.00016 -0.00012 1.86501 A7 1.94486 0.00001 0.00008 0.00009 0.00018 1.94504 A8 1.93577 0.00008 0.00063 -0.00019 0.00044 1.93621 A9 1.90549 -0.00005 -0.00011 -0.00017 -0.00028 1.90521 A10 2.09840 -0.00029 -0.00082 -0.00022 -0.00105 2.09736 A11 2.04536 0.00021 0.00097 -0.00018 0.00078 2.04614 A12 2.13913 0.00007 -0.00024 0.00048 0.00023 2.13937 A13 1.96442 -0.00003 -0.00118 -0.00037 -0.00155 1.96287 A14 1.86846 0.00014 0.00104 -0.00011 0.00093 1.86939 A15 1.90273 -0.00008 0.00075 -0.00009 0.00066 1.90339 A16 1.91246 -0.00004 0.00015 0.00033 0.00048 1.91294 A17 1.92933 0.00003 -0.00040 0.00001 -0.00039 1.92894 A18 1.88381 -0.00002 -0.00028 0.00024 -0.00004 1.88377 A19 1.81880 0.00008 0.00085 0.00137 0.00222 1.82102 A20 2.04602 -0.00012 -0.00043 -0.00013 -0.00071 2.04531 A21 2.15124 0.00005 -0.00008 0.00050 0.00026 2.15149 A22 2.08574 0.00007 0.00105 -0.00030 0.00060 2.08634 A23 1.94663 0.00015 0.00102 -0.00059 0.00044 1.94707 A24 1.89414 0.00002 -0.00086 0.00070 -0.00017 1.89397 A25 1.86371 -0.00006 -0.00044 0.00061 0.00017 1.86388 A26 1.98810 -0.00030 0.00007 -0.00042 -0.00035 1.98775 A27 1.83975 0.00009 0.00017 -0.00026 -0.00009 1.83966 A28 1.92737 0.00011 0.00004 -0.00001 0.00003 1.92740 A29 2.11477 0.00004 -0.00069 0.00017 -0.00052 2.11425 A30 2.02178 -0.00004 0.00043 0.00021 0.00065 2.02243 A31 2.14662 0.00000 0.00026 -0.00038 -0.00012 2.14650 A32 1.99783 0.00015 0.00155 -0.00077 0.00078 1.99861 A33 1.87298 0.00011 -0.00076 0.00058 -0.00017 1.87280 A34 1.90830 -0.00024 -0.00072 0.00002 -0.00070 1.90760 A35 1.91053 -0.00007 -0.00066 0.00082 0.00016 1.91069 A36 1.89784 0.00000 -0.00004 -0.00063 -0.00067 1.89717 A37 1.87242 0.00005 0.00058 0.00004 0.00062 1.87304 A38 1.74493 -0.00064 -0.00041 -0.00022 -0.00063 1.74430 A39 2.07471 -0.00001 -0.00006 0.00007 0.00001 2.07472 A40 2.10468 0.00003 -0.00019 0.00020 0.00002 2.10470 A41 2.08123 -0.00002 -0.00010 -0.00006 -0.00015 2.08108 A42 1.97223 0.00005 -0.00066 0.00071 0.00005 1.97227 A43 1.89982 0.00002 0.00001 0.00010 0.00011 1.89993 A44 1.89806 -0.00002 0.00022 -0.00042 -0.00020 1.89786 A45 1.94482 -0.00005 0.00014 0.00046 0.00061 1.94543 A46 1.83093 0.00003 -0.00002 -0.00012 -0.00014 1.83079 A47 1.91627 -0.00003 0.00034 -0.00082 -0.00048 1.91579 A48 2.08981 -0.00000 0.00001 -0.00014 -0.00013 2.08968 A49 2.03320 0.00016 -0.00012 0.00036 0.00024 2.03345 A50 2.15914 -0.00016 0.00001 -0.00028 -0.00027 2.15887 A51 2.00276 -0.00006 0.00045 -0.00013 0.00032 2.00308 A52 1.87205 0.00005 -0.00024 -0.00025 -0.00049 1.87156 A53 1.90667 -0.00002 -0.00029 0.00051 0.00022 1.90689 A54 1.92244 0.00001 0.00024 -0.00018 0.00005 1.92249 A55 1.88657 0.00002 -0.00016 0.00007 -0.00009 1.88648 A56 1.86906 -0.00001 -0.00002 -0.00000 -0.00003 1.86903 A57 2.16277 0.00017 0.00041 -0.00007 0.00035 2.16312 A58 2.29090 -0.00016 -0.00032 -0.00001 -0.00033 2.29057 A59 1.82943 -0.00001 -0.00009 0.00008 -0.00001 1.82943 A60 1.89555 0.00000 -0.00003 -0.00001 -0.00004 1.89551 A61 2.20621 -0.00001 -0.00001 -0.00006 -0.00007 2.20614 A62 2.18140 0.00001 0.00003 0.00007 0.00009 2.18150 A63 1.91851 0.00003 0.00020 -0.00015 0.00005 1.91857 A64 2.24474 -0.00006 -0.00028 -0.00006 -0.00034 2.24440 A65 2.11991 0.00003 0.00008 0.00021 0.00029 2.12020 A66 1.92628 -0.00007 0.00003 -0.00004 -0.00001 1.92627 A67 2.16044 0.00003 0.00002 0.00002 0.00003 2.16047 A68 2.19646 0.00004 -0.00005 0.00003 -0.00002 2.19643 A69 1.85493 0.00004 -0.00012 0.00011 -0.00000 1.85492 A70 2.22084 -0.00012 -0.00084 0.00067 -0.00017 2.22068 A71 2.19143 0.00008 0.00100 -0.00078 0.00023 2.19166 A72 2.06257 0.00017 -0.00023 0.00037 0.00012 2.06268 A73 2.12176 -0.00030 -0.00070 -0.00029 -0.00102 2.12074 A74 2.06266 0.00013 -0.00030 0.00023 -0.00011 2.06256 A75 1.99533 -0.00009 0.00012 -0.00042 -0.00030 1.99503 A76 1.95157 0.00029 0.00055 -0.00015 0.00039 1.95196 A77 1.85303 -0.00009 -0.00105 0.00040 -0.00065 1.85238 A78 1.90273 -0.00015 -0.00006 0.00011 0.00004 1.90278 A79 1.84602 0.00007 0.00023 0.00013 0.00036 1.84639 A80 1.91029 -0.00004 0.00018 -0.00003 0.00015 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-0.02296 D158 3.11446 -0.00001 -0.00310 0.00069 -0.00241 3.11205 D159 3.13398 0.00002 0.00292 0.00075 0.00366 3.13764 D160 -0.00911 -0.00002 -0.00188 0.00046 -0.00142 -0.01053 D161 -1.52530 0.00015 0.00093 0.00071 0.00163 -1.52367 D162 1.58123 0.00020 0.00162 0.00116 0.00277 1.58400 D163 2.64476 -0.00001 0.00100 0.00013 0.00113 2.64590 D164 -0.53189 0.00005 0.00169 0.00059 0.00227 -0.52961 D165 0.60089 0.00004 0.00124 0.00042 0.00166 0.60255 D166 -2.57576 0.00009 0.00193 0.00087 0.00280 -2.57296 D167 3.11911 -0.00001 -0.00032 0.00040 0.00008 3.11919 D168 -0.03731 0.00003 -0.00080 0.00060 -0.00021 -0.03752 D169 0.00492 -0.00005 -0.00086 0.00004 -0.00081 0.00411 D170 3.13169 -0.00001 -0.00134 0.00024 -0.00110 3.13059 D171 -3.11537 -0.00005 -0.00001 -0.00014 -0.00015 -3.11552 D172 0.00589 0.00003 -0.00028 0.00049 0.00021 0.00610 D173 -0.00372 -0.00001 0.00058 0.00026 0.00083 -0.00289 D174 3.11754 0.00008 0.00031 0.00088 0.00118 3.11872 D175 -0.00448 0.00009 0.00085 -0.00034 0.00051 -0.00396 D176 3.13163 0.00002 0.00043 0.00018 0.00059 3.13222 D177 -3.13139 0.00006 0.00133 -0.00054 0.00079 -3.13059 D178 0.00472 -0.00002 0.00090 -0.00002 0.00087 0.00559 D179 0.00114 0.00006 -0.00008 -0.00046 -0.00054 0.00060 D180 -3.13520 0.00012 -0.00118 0.00205 0.00083 -3.13438 D181 -3.12155 -0.00002 0.00016 -0.00105 -0.00087 -3.12242 D182 0.02529 0.00004 -0.00093 0.00146 0.00049 0.02578 D183 0.00206 -0.00010 -0.00047 0.00048 0.00001 0.00207 D184 3.13834 -0.00015 0.00074 -0.00205 -0.00136 3.13698 D185 -3.13389 -0.00002 -0.00004 -0.00005 -0.00007 -3.13396 D186 0.00240 -0.00007 0.00117 -0.00258 -0.00144 0.00095 D187 1.74424 0.00009 -0.00216 -0.00257 -0.00473 1.73951 D188 -2.18140 -0.00020 0.00157 -0.00299 -0.00142 -2.18282 D189 -0.25822 0.00017 -0.00058 -0.00143 -0.00200 -0.26022 D190 -1.39102 0.00016 -0.00355 0.00046 -0.00308 -1.39411 D191 0.96653 -0.00014 0.00019 0.00004 0.00022 0.96675 D192 2.88970 0.00023 -0.00196 0.00160 -0.00036 2.88935 D193 -2.11876 -0.00002 -0.00394 -0.00196 -0.00590 -2.12465 D194 0.00242 -0.00001 -0.00367 -0.00200 -0.00567 -0.00324 D195 2.12532 -0.00003 -0.00380 -0.00206 -0.00586 2.11946 D196 1.01606 -0.00001 -0.00336 -0.00134 -0.00470 1.01136 D197 3.13724 -0.00000 -0.00309 -0.00138 -0.00447 3.13277 D198 -1.02305 -0.00001 -0.00322 -0.00144 -0.00466 -1.02771 D199 -2.15069 0.00000 -0.00046 -0.00002 -0.00048 -2.15118 D200 -0.02800 -0.00001 -0.00063 -0.00015 -0.00078 -0.02877 D201 2.09298 0.00001 -0.00032 -0.00002 -0.00035 2.09264 D202 0.99902 0.00000 -0.00176 0.00055 -0.00121 0.99782 D203 3.12172 -0.00001 -0.00192 0.00042 -0.00150 3.12022 D204 -1.04049 0.00001 -0.00162 0.00055 -0.00107 -1.04156 D205 -2.02775 -0.00004 -0.00373 -0.00363 -0.00735 -2.03510 D206 0.09130 -0.00003 -0.00360 -0.00348 -0.00708 0.08421 D207 2.21541 -0.00004 -0.00363 -0.00367 -0.00730 2.20811 D208 1.09410 -0.00001 -0.00430 -0.00112 -0.00542 1.08868 D209 -3.07005 0.00001 -0.00417 -0.00098 -0.00515 -3.07519 D210 -0.94593 -0.00001 -0.00420 -0.00117 -0.00537 -0.95130 D211 -1.89211 -0.00002 0.00120 0.00082 0.00202 -1.89009 D212 0.22487 -0.00002 0.00151 0.00064 0.00215 0.22702 D213 2.35414 -0.00003 0.00114 0.00071 0.00185 2.35600 D214 1.21860 0.00005 0.00176 0.00234 0.00410 1.22270 D215 -2.94760 0.00005 0.00207 0.00216 0.00423 -2.94337 D216 -0.81833 0.00005 0.00171 0.00223 0.00393 -0.81440 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.036713 0.001800 NO RMS Displacement 0.007395 0.001200 NO Predicted change in Energy=-1.234014D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:20:55 2025, MaxMem= 4026531840 cpu: 3.6 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.250054 5.182838 -0.616284 2 6 0 2.009406 5.080861 -1.375100 3 6 0 1.494720 6.507201 -1.594484 4 8 0 1.350415 7.275917 -0.626368 5 6 0 0.969721 4.213436 -0.630656 6 16 0 -0.539446 3.885669 -1.651862 7 1 0 3.287047 5.875137 0.120104 8 1 0 2.258075 4.605083 -2.326213 9 1 0 1.458361 3.266636 -0.383609 10 1 0 0.698481 4.707032 0.306802 11 7 0 -0.745541 9.038193 0.598466 12 6 0 -1.440924 8.046536 1.416964 13 6 0 -0.561041 7.560829 2.589560 14 8 0 -0.950724 7.643514 3.755036 15 6 0 -1.936511 6.912988 0.496994 16 16 0 -2.752345 5.505673 1.382725 17 1 0 -0.024497 8.696840 -0.032509 18 1 0 -2.285520 8.557166 1.880722 19 1 0 -2.642225 7.355282 -0.213488 20 1 0 -1.095690 6.523032 -0.080161 21 7 0 -3.001440 -3.868302 1.850526 22 6 0 -3.291784 -2.447997 1.729883 23 6 0 -4.168350 -2.114347 0.507466 24 8 0 -4.895173 -1.113108 0.528471 25 6 0 -1.951631 -1.662169 1.700064 26 6 0 -2.098315 -0.175995 1.658446 27 7 0 -2.590960 0.582045 2.707671 28 6 0 -1.827160 0.731944 0.666732 29 6 0 -2.615528 1.878223 2.328516 30 7 0 -2.159144 2.005498 1.090242 31 1 0 -2.038922 -4.176091 1.801200 32 1 0 -3.884664 -2.135718 2.594782 33 1 0 -1.379892 -1.960831 2.587599 34 1 0 -1.371101 -1.971210 0.824270 35 1 0 -2.880445 0.236813 3.614166 36 1 0 -1.423105 0.552702 -0.318803 37 1 0 -2.957543 2.682747 2.962133 38 7 0 -7.347253 0.359114 -0.256422 39 6 0 -7.729534 0.619790 -1.632794 40 6 0 -8.678425 -0.435986 -2.239597 41 8 0 -8.970618 -0.396675 -3.435847 42 6 0 -6.492894 0.777369 -2.554995 43 6 0 -5.574847 1.885713 -2.153782 44 7 0 -5.713076 3.201369 -2.564200 45 6 0 -4.483622 1.891540 -1.323088 46 6 0 -4.733128 3.937784 -1.994464 47 7 0 -3.966456 3.170489 -1.230073 48 1 0 -6.552964 -0.258772 -0.085458 49 1 0 -8.296173 1.556903 -1.618996 50 1 0 -5.925502 -0.160202 -2.545438 51 1 0 -6.856844 0.916899 -3.576487 52 1 0 -6.418836 3.557242 -3.196350 53 1 0 -4.057402 1.061717 -0.780845 54 1 0 -4.608785 4.997675 -2.157613 55 30 0 -2.274932 3.767982 -0.096801 56 6 0 4.306272 4.346073 -0.818693 57 8 0 4.292948 3.458328 -1.674014 58 6 0 5.510188 4.582988 0.076222 59 1 0 6.382530 4.787642 -0.552615 60 1 0 5.377490 5.409718 0.778999 61 1 0 5.718630 3.667548 0.639105 62 7 0 1.245633 6.881692 -2.856048 63 1 0 1.310784 6.232505 -3.627262 64 1 0 0.861272 7.801044 -3.037721 65 6 0 -1.011209 10.371434 0.654927 66 8 0 -1.860551 10.862264 1.403795 67 6 0 -0.187304 11.234477 -0.287872 68 1 0 0.341942 11.993707 0.296829 69 1 0 0.540043 10.667552 -0.875365 70 1 0 -0.863165 11.759719 -0.970760 71 7 0 0.648318 7.051633 2.250241 72 1 0 0.997256 7.050473 1.294680 73 1 0 1.273955 6.770175 2.993468 74 6 0 -3.960900 -4.740796 2.289883 75 8 0 -5.120099 -4.373010 2.476750 76 6 0 -3.511965 -6.173002 2.504287 77 1 0 -4.055772 -6.822841 1.810828 78 1 0 -2.438842 -6.320364 2.358194 79 1 0 -3.780533 -6.478007 3.520196 80 7 0 -4.042395 -2.921861 -0.559212 81 1 0 -3.498786 -3.772351 -0.508425 82 1 0 -4.603818 -2.753926 -1.383673 83 6 0 -7.778151 1.157579 0.769737 84 8 0 -8.615577 2.048171 0.613222 85 6 0 -7.180403 0.844593 2.129868 86 1 0 -7.950826 0.384888 2.759575 87 1 0 -6.320350 0.174018 2.071627 88 1 0 -6.884942 1.783329 2.607730 89 7 0 -9.162542 -1.358199 -1.381170 90 1 0 -8.894479 -1.356849 -0.407727 91 1 0 -9.809016 -2.059248 -1.716383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0688124 0.0267484 0.0230756 Leave Link 202 at Sun Jan 5 00:20:55 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7551.7408526396 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6840 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.12D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 484 GePol: Fraction of low-weight points (<1% of avg) = 7.08% GePol: Cavity surface area = 861.486 Ang**2 GePol: Cavity volume = 967.942 Ang**3 Leave Link 301 at Sun Jan 5 00:20:55 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 26776 LenP2D= 82237. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 785 785 785 785 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:20:56 2025, MaxMem= 4026531840 cpu: 21.9 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:20:56 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.000384 0.000641 0.001927 Rot= 1.000000 0.000062 0.000088 -0.000049 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39241926989 Leave Link 401 at Sun Jan 5 00:20:59 2025, MaxMem= 4026531840 cpu: 67.8 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 140356800. Iteration 1 A*A^-1 deviation from unit magnitude is 1.60D-14 for 281. Iteration 1 A*A^-1 deviation from orthogonality is 6.76D-15 for 5273 845. Iteration 1 A^-1*A deviation from unit magnitude is 1.62D-14 for 281. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-14 for 4874 4819. E= -3298.68875430304 DIIS: error= 3.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68875430304 IErMin= 1 ErrMin= 3.06D-04 ErrMax= 3.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 1.95D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.765 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=2.12D-03 OVMax= 2.72D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.92D-05 CP: 1.00D+00 E= -3298.68909784596 Delta-E= -0.000343542923 Rises=F Damp=F DIIS: error= 6.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68909784596 IErMin= 2 ErrMin= 6.16D-05 ErrMax= 6.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 1.95D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-01 0.107D+01 Coeff: -0.678D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=2.68D-04 DE=-3.44D-04 OVMax= 4.43D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.18D-06 CP: 1.00D+00 1.09D+00 E= -3298.68910147741 Delta-E= -0.000003631445 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68910147741 IErMin= 3 ErrMin= 3.22D-05 ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 2.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-01 0.509D+00 0.528D+00 Coeff: -0.370D-01 0.509D+00 0.528D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=1.96D-04 DE=-3.63D-06 OVMax= 2.83D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 1.09D+00 7.29D-01 E= -3298.68910225187 Delta-E= -0.000000774460 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68910225187 IErMin= 4 ErrMin= 2.27D-05 ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-07 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.136D+00 0.348D+00 0.527D+00 Coeff: -0.110D-01 0.136D+00 0.348D+00 0.527D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.91D-07 MaxDP=1.03D-04 DE=-7.74D-07 OVMax= 1.20D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.96D-07 CP: 1.00D+00 1.10D+00 8.12D-01 6.40D-01 E= -3298.68910254980 Delta-E= -0.000000297934 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68910254980 IErMin= 5 ErrMin= 4.09D-06 ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 4.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-02 0.196D-01 0.107D+00 0.217D+00 0.658D+00 Coeff: -0.210D-02 0.196D-01 0.107D+00 0.217D+00 0.658D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=2.08D-05 DE=-2.98D-07 OVMax= 3.44D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 1.10D+00 8.22D-01 7.13D-01 7.76D-01 E= -3298.68910255744 Delta-E= -0.000000007640 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68910255744 IErMin= 6 ErrMin= 2.29D-06 ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-09 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.681D-03-0.135D-01 0.315D-02 0.411D-01 0.432D+00 0.537D+00 Coeff: 0.681D-03-0.135D-01 0.315D-02 0.411D-01 0.432D+00 0.537D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.36D-08 MaxDP=1.07D-05 DE=-7.64D-09 OVMax= 1.30D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.14D-08 CP: 1.00D+00 1.10D+00 8.33D-01 7.03D-01 8.68D-01 CP: 6.42D-01 E= -3298.68910256159 Delta-E= -0.000000004147 Rises=F Damp=F DIIS: error= 4.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68910256159 IErMin= 7 ErrMin= 4.38D-07 ErrMax= 4.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 5.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-03-0.836D-02-0.391D-02 0.113D-01 0.203D+00 0.297D+00 Coeff-Com: 0.500D+00 Coeff: 0.473D-03-0.836D-02-0.391D-02 0.113D-01 0.203D+00 0.297D+00 Coeff: 0.500D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=1.33D-06 DE=-4.15D-09 OVMax= 2.52D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.10D+00 8.32D-01 7.10D-01 8.79D-01 CP: 6.51D-01 8.42D-01 E= -3298.68910256201 Delta-E= -0.000000000426 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68910256201 IErMin= 8 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.146D-02-0.263D-02-0.256D-02 0.167D-01 0.439D-01 Coeff-Com: 0.239D+00 0.707D+00 Coeff: 0.102D-03-0.146D-02-0.263D-02-0.256D-02 0.167D-01 0.439D-01 Coeff: 0.239D+00 0.707D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.08D-09 MaxDP=6.98D-07 DE=-4.26D-10 OVMax= 1.32D-06 Error on total polarization charges = 0.01296 SCF Done: E(RB3LYP) = -3298.68910256 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0283 KE= 3.207783865270D+03 PE=-2.287244013533D+04 EE= 8.814226314855D+03 Leave Link 502 at Sun Jan 5 00:22:02 2025, MaxMem= 4026531840 cpu: 1413.7 elap: 63.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:22:02 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= 42778 NPrTT= 267116 LenC2= 26776 LenP2D= 82237. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 307 Leave Link 701 at Sun Jan 5 00:22:05 2025, MaxMem= 4026531840 cpu: 71.0 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:22:05 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:22:18 2025, MaxMem= 4026531840 cpu: 299.7 elap: 12.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.67146693D+00-9.40026722D+00-2.12025370D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000074649 -0.000000895 0.000016010 2 6 -0.000129894 -0.000097273 0.000045106 3 6 -0.000099351 0.000082925 -0.000033999 4 8 0.000014289 0.000046681 0.000104597 5 6 0.000176386 -0.000045505 -0.000073573 6 16 0.000062729 0.000083184 0.000104317 7 1 -0.000033097 0.000041326 -0.000026853 8 1 -0.000013753 -0.000017690 -0.000021706 9 1 -0.000014041 0.000014227 -0.000014936 10 1 -0.000018446 -0.000006617 -0.000020861 11 7 0.000140888 0.000001093 0.000218385 12 6 -0.000025270 0.000051852 -0.000119637 13 6 0.000001506 0.000007456 -0.000160647 14 8 -0.000035328 -0.000047262 0.000124399 15 6 0.000029382 -0.000066648 -0.000010904 16 16 -0.000087362 0.000276576 -0.000144043 17 1 -0.000102358 0.000000177 0.000011810 18 1 0.000010423 -0.000032217 0.000010821 19 1 0.000008390 -0.000002435 0.000001079 20 1 -0.000021964 0.000026333 0.000008548 21 7 0.000018652 0.000044161 0.000048833 22 6 -0.000030406 -0.000018892 -0.000052518 23 6 0.000108909 0.000085932 -0.000000005 24 8 -0.000002662 -0.000071029 -0.000037064 25 6 -0.000026763 -0.000065815 -0.000024399 26 6 0.000008117 0.000001974 0.000065244 27 7 -0.000011303 0.000012499 -0.000040285 28 6 -0.000040229 0.000040249 0.000002218 29 6 -0.000024397 0.000027472 0.000001691 30 7 0.000095778 -0.000178895 -0.000082197 31 1 -0.000020907 -0.000000153 -0.000042219 32 1 0.000030728 0.000044938 0.000035906 33 1 -0.000032309 0.000011398 0.000017284 34 1 0.000029612 -0.000001256 0.000011351 35 1 0.000012643 -0.000013118 0.000000867 36 1 0.000001110 -0.000014986 -0.000004377 37 1 0.000012913 0.000001845 0.000005063 38 7 0.000067456 -0.000017549 -0.000063596 39 6 0.000003140 0.000077454 0.000014001 40 6 -0.000135824 0.000195093 0.000012445 41 8 0.000067475 -0.000037848 -0.000012713 42 6 0.000035208 -0.000111763 0.000013634 43 6 -0.000059806 0.000040700 -0.000072421 44 7 0.000058114 -0.000017151 -0.000038362 45 6 -0.000063794 0.000061939 0.000035576 46 6 0.000000001 0.000048681 -0.000017350 47 7 -0.000132691 -0.000176647 0.000306457 48 1 -0.000010095 -0.000038132 0.000042341 49 1 -0.000006243 -0.000015977 -0.000026371 50 1 0.000022739 0.000002915 -0.000011771 51 1 -0.000016570 0.000000189 -0.000019033 52 1 -0.000012559 0.000002397 0.000014330 53 1 0.000008185 0.000003884 0.000006750 54 1 -0.000032379 0.000002495 0.000030829 55 30 0.000112222 -0.000061644 -0.000032621 56 6 0.000024529 -0.000070157 0.000020614 57 8 -0.000033904 0.000071371 -0.000024191 58 6 0.000015531 0.000014696 -0.000017104 59 1 -0.000000107 -0.000019249 0.000001069 60 1 -0.000009076 0.000000894 -0.000007183 61 1 -0.000001495 0.000004194 0.000022204 62 7 0.000011238 0.000006406 0.000030984 63 1 -0.000006561 0.000004796 -0.000000672 64 1 0.000011053 0.000005809 0.000000143 65 6 -0.000025623 -0.000013839 -0.000089645 66 8 0.000002561 -0.000024498 -0.000024615 67 6 0.000003919 0.000027791 -0.000012562 68 1 -0.000002484 -0.000006598 0.000015017 69 1 -0.000004419 -0.000002466 0.000002400 70 1 0.000002988 -0.000005513 0.000009864 71 7 0.000073327 0.000002931 0.000036061 72 1 0.000009562 -0.000037238 -0.000094167 73 1 0.000000389 -0.000009803 -0.000023474 74 6 0.000012545 0.000039132 0.000076195 75 8 0.000016853 -0.000023226 -0.000088801 76 6 -0.000011722 -0.000033213 -0.000069563 77 1 -0.000015020 -0.000005658 0.000029539 78 1 -0.000002915 0.000003938 -0.000005106 79 1 0.000026641 0.000004606 0.000017022 80 7 0.000009225 -0.000035489 0.000017244 81 1 -0.000031179 -0.000023310 -0.000004869 82 1 0.000008507 0.000008577 -0.000021395 83 6 -0.000008275 0.000048117 0.000049599 84 8 -0.000005162 0.000003619 -0.000008634 85 6 -0.000025503 -0.000012654 0.000019190 86 1 0.000006060 -0.000010286 0.000000857 87 1 -0.000029745 0.000017131 0.000010232 88 1 -0.000014938 0.000001042 0.000008379 89 7 0.000034914 -0.000125979 0.000018435 90 1 -0.000002335 -0.000002362 -0.000000894 91 1 -0.000011221 0.000015841 0.000002398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306457 RMS 0.000056787 Leave Link 716 at Sun Jan 5 00:22:18 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 0.000561626 RMS 0.000087477 Search for a local minimum. Step number 46 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .87477D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 DE= -1.69D-05 DEPred=-1.23D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 5.47D-02 DXNew= 1.1174D+00 1.6403D-01 Trust test= 1.37D+00 RLast= 5.47D-02 DXMaxT set to 6.64D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 ITU= 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00094 0.00124 0.00256 0.00318 0.00374 Eigenvalues --- 0.00412 0.00434 0.00457 0.00486 0.00489 Eigenvalues --- 0.00531 0.00548 0.00640 0.00660 0.00667 Eigenvalues --- 0.00720 0.00741 0.00795 0.00906 0.01123 Eigenvalues --- 0.01174 0.01320 0.01359 0.01407 0.01423 Eigenvalues --- 0.01438 0.01446 0.01473 0.01486 0.01525 Eigenvalues --- 0.01598 0.01801 0.01867 0.02006 0.02087 Eigenvalues --- 0.02099 0.02139 0.02142 0.02190 0.02227 Eigenvalues --- 0.02270 0.02281 0.02327 0.02370 0.02387 Eigenvalues --- 0.02398 0.02445 0.02452 0.02484 0.02520 Eigenvalues --- 0.02550 0.02551 0.02605 0.02810 0.02922 Eigenvalues --- 0.03148 0.03399 0.03544 0.03688 0.04096 Eigenvalues --- 0.04123 0.04400 0.04550 0.04587 0.04787 Eigenvalues --- 0.05020 0.05046 0.05116 0.05270 0.05382 Eigenvalues --- 0.05499 0.05555 0.05935 0.05956 0.06157 Eigenvalues --- 0.06336 0.06462 0.06570 0.06771 0.06909 Eigenvalues --- 0.06943 0.06949 0.06999 0.07060 0.07260 Eigenvalues --- 0.07488 0.07575 0.07592 0.07594 0.07685 Eigenvalues --- 0.09538 0.09671 0.09701 0.10362 0.11121 Eigenvalues --- 0.11407 0.11527 0.11958 0.12246 0.12950 Eigenvalues --- 0.13060 0.13415 0.14207 0.14746 0.14839 Eigenvalues --- 0.15277 0.15512 0.15666 0.15737 0.15831 Eigenvalues --- 0.15926 0.15936 0.15962 0.15977 0.15984 Eigenvalues --- 0.15994 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16005 Eigenvalues --- 0.16008 0.16012 0.16016 0.16023 0.16041 Eigenvalues --- 0.16059 0.16095 0.16136 0.16226 0.16646 Eigenvalues --- 0.16904 0.17417 0.17650 0.18190 0.18655 Eigenvalues --- 0.18743 0.19381 0.20202 0.20953 0.21591 Eigenvalues --- 0.21857 0.22032 0.22123 0.22151 0.22748 Eigenvalues --- 0.22753 0.22875 0.23464 0.23502 0.23682 Eigenvalues --- 0.23824 0.24081 0.24512 0.24689 0.24855 Eigenvalues --- 0.24962 0.24979 0.24998 0.25009 0.25040 Eigenvalues --- 0.25125 0.25171 0.25281 0.25383 0.25486 Eigenvalues --- 0.25677 0.26060 0.26408 0.27983 0.28941 Eigenvalues --- 0.28973 0.29192 0.29380 0.29407 0.29690 Eigenvalues --- 0.30376 0.31199 0.31502 0.31547 0.31566 Eigenvalues --- 0.31580 0.31995 0.32547 0.33169 0.33365 Eigenvalues --- 0.33483 0.33919 0.34732 0.34742 0.34793 Eigenvalues --- 0.34802 0.34810 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34816 0.34848 0.35278 Eigenvalues --- 0.35831 0.35928 0.35932 0.35973 0.36006 Eigenvalues --- 0.36021 0.36030 0.36046 0.36067 0.36095 Eigenvalues --- 0.36111 0.36122 0.36129 0.36238 0.36433 Eigenvalues --- 0.36456 0.37060 0.38513 0.41727 0.43139 Eigenvalues --- 0.44909 0.45726 0.45960 0.45968 0.45973 Eigenvalues --- 0.45976 0.45979 0.45984 0.46021 0.46428 Eigenvalues --- 0.47881 0.48252 0.50819 0.51245 0.51315 Eigenvalues --- 0.51374 0.51482 0.51633 0.53590 0.54074 Eigenvalues --- 0.54106 0.54593 0.54943 0.55426 0.55892 Eigenvalues --- 0.56161 0.56501 0.57622 0.58278 0.58395 Eigenvalues --- 0.61544 0.71501 0.91497 0.91536 0.91646 Eigenvalues --- 0.93100 0.97069 0.97394 0.97616 0.98088 Eigenvalues --- 2.42253 2.92642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.93804756D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.69D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4235925626D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.27D-05 Info= 0 Equed=N FErr= 4.49D-12 BErr= 6.71D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.04990 0.39479 0.16671 -1.01406 0.47105 RFO-DIIS coefs: -0.27614 0.47547 -0.28881 0.01580 0.00530 Iteration 1 RMS(Cart)= 0.00924059 RMS(Int)= 0.00002142 Iteration 2 RMS(Cart)= 0.00005402 RMS(Int)= 0.00000664 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000664 ITry= 1 IFail=0 DXMaxC= 4.14D-02 DCOld= 1.00D+10 DXMaxT= 6.64D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75499 0.00004 0.00021 -0.00008 0.00013 2.75512 R2 1.91125 0.00001 0.00007 -0.00002 0.00005 1.91131 R3 2.57498 -0.00000 0.00064 -0.00052 0.00012 2.57511 R4 2.89534 0.00014 0.00006 0.00006 0.00012 2.89546 R5 2.91996 -0.00014 -0.00026 -0.00021 -0.00047 2.91948 R6 2.06389 0.00002 -0.00022 0.00019 -0.00003 2.06386 R7 2.35193 0.00011 0.00002 0.00002 0.00005 2.35197 R8 2.53099 -0.00003 -0.00010 -0.00019 -0.00029 2.53070 R9 3.49874 0.00001 0.00053 -0.00012 0.00041 3.49915 R10 2.06684 -0.00002 0.00010 -0.00011 -0.00001 2.06683 R11 2.06667 -0.00002 -0.00019 0.00010 -0.00008 2.06659 R12 4.40917 -0.00006 0.00072 0.00022 0.00094 4.41011 R13 2.76241 -0.00007 -0.00095 0.00042 -0.00053 2.76189 R14 1.92210 -0.00008 0.00024 -0.00014 0.00010 1.92220 R15 2.57121 -0.00003 -0.00016 -0.00021 -0.00037 2.57084 R16 2.91844 -0.00004 -0.00058 0.00045 -0.00013 2.91831 R17 2.91342 -0.00011 0.00012 0.00028 0.00039 2.91381 R18 2.06072 -0.00002 -0.00027 0.00019 -0.00008 2.06064 R19 2.32753 0.00013 -0.00004 0.00015 0.00011 2.32764 R20 2.56124 0.00011 -0.00013 0.00010 -0.00003 2.56120 R21 3.50015 -0.00001 0.00065 -0.00031 0.00034 3.50049 R22 2.06875 -0.00001 -0.00016 0.00010 -0.00006 2.06869 R23 2.06331 -0.00003 0.00009 -0.00011 -0.00002 2.06329 R24 4.40614 -0.00005 -0.00102 0.00149 0.00047 4.40661 R25 2.74896 -0.00003 -0.00000 -0.00008 -0.00008 2.74889 R26 1.91190 -0.00002 0.00007 -0.00005 0.00002 1.91193 R27 2.58751 -0.00001 0.00017 -0.00027 -0.00010 2.58741 R28 2.91165 -0.00003 -0.00001 0.00011 0.00009 2.91174 R29 2.93634 -0.00010 -0.00009 -0.00007 -0.00016 2.93617 R30 2.06757 0.00003 -0.00009 0.00010 0.00001 2.06758 R31 2.33837 -0.00006 0.00005 -0.00010 -0.00004 2.33833 R32 2.53938 0.00003 0.00004 -0.00003 0.00001 2.53939 R33 2.82320 0.00003 -0.00009 0.00004 -0.00005 2.82315 R34 2.07337 -0.00001 0.00002 -0.00001 0.00000 2.07337 R35 2.06969 0.00000 -0.00007 0.00006 -0.00001 2.06968 R36 2.61725 0.00001 0.00006 -0.00009 -0.00003 2.61722 R37 2.59201 -0.00003 -0.00009 0.00016 0.00007 2.59208 R38 2.55249 0.00002 0.00018 -0.00014 0.00004 2.55252 R39 1.91294 0.00000 0.00004 -0.00002 0.00002 1.91296 R40 2.61269 -0.00002 0.00002 -0.00005 -0.00003 2.61265 R41 2.04114 0.00001 -0.00002 0.00004 0.00001 2.04115 R42 2.50544 -0.00001 0.00000 -0.00002 -0.00002 2.50543 R43 2.04029 0.00000 0.00000 0.00001 0.00001 2.04031 R44 4.02153 0.00006 0.00156 0.00043 0.00199 4.02352 R45 2.74400 0.00003 0.00051 -0.00030 0.00021 2.74421 R46 1.92892 0.00002 0.00010 0.00001 0.00011 1.92903 R47 2.58846 0.00011 0.00045 -0.00019 0.00026 2.58872 R48 2.91733 -0.00001 0.00001 -0.00011 -0.00010 2.91723 R49 2.93033 0.00006 -0.00006 -0.00005 -0.00011 2.93023 R50 2.06962 -0.00001 0.00009 -0.00006 0.00003 2.06965 R51 2.32823 -0.00000 -0.00005 0.00003 -0.00002 2.32821 R52 2.55060 0.00008 0.00004 0.00006 0.00010 2.55070 R53 2.82336 0.00002 -0.00009 0.00006 -0.00004 2.82332 R54 2.07101 0.00001 0.00004 0.00003 0.00007 2.07108 R55 2.06610 0.00002 -0.00011 0.00014 0.00003 2.06613 R56 2.61746 -0.00005 0.00026 -0.00017 0.00009 2.61755 R57 2.59165 0.00012 -0.00020 0.00020 0.00000 2.59166 R58 2.55442 -0.00006 0.00010 -0.00005 0.00005 2.55447 R59 1.91260 0.00000 0.00004 -0.00003 0.00001 1.91261 R60 2.61290 0.00002 -0.00026 0.00014 -0.00013 2.61277 R61 2.03906 0.00000 0.00001 0.00002 0.00004 2.03910 R62 2.50759 0.00004 -0.00009 0.00008 -0.00002 2.50757 R63 2.04007 -0.00001 0.00004 -0.00004 0.00000 2.04007 R64 4.00985 0.00007 0.00198 -0.00055 0.00143 4.01128 R65 2.32969 -0.00004 -0.00006 -0.00000 -0.00006 2.32963 R66 2.86990 0.00001 -0.00009 -0.00004 -0.00013 2.86977 R67 2.06862 -0.00001 -0.00007 -0.00002 -0.00008 2.06854 R68 2.06576 -0.00000 -0.00003 0.00005 0.00002 2.06578 R69 2.06864 0.00001 0.00009 0.00001 0.00009 2.06873 R70 1.90896 -0.00000 -0.00013 0.00012 -0.00002 1.90894 R71 1.91408 -0.00000 0.00000 0.00000 0.00000 1.91409 R72 2.33219 -0.00003 0.00014 -0.00007 0.00006 2.33225 R73 2.87371 0.00000 0.00031 -0.00026 0.00005 2.87376 R74 2.06872 0.00000 -0.00002 0.00000 -0.00002 2.06870 R75 2.06628 -0.00000 -0.00002 0.00005 0.00003 2.06631 R76 2.06923 -0.00001 0.00006 -0.00004 0.00002 2.06925 R77 1.92238 0.00009 0.00009 -0.00001 0.00008 1.92246 R78 1.91136 -0.00001 -0.00007 0.00004 -0.00003 1.91133 R79 2.32515 -0.00003 0.00002 -0.00003 -0.00001 2.32514 R80 2.86512 0.00002 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-0.00868 0.35068 D69 2.62735 -0.00002 -0.00847 0.00000 -0.00846 2.61889 D70 -1.84160 0.00003 -0.01007 0.00030 -0.00976 -1.85136 D71 2.06134 -0.00005 0.00021 0.00004 0.00025 2.06159 D72 -0.11001 0.00001 0.00076 -0.00110 -0.00034 -0.11035 D73 -2.19663 0.00002 0.00018 0.00005 0.00023 -2.19640 D74 -1.30917 -0.00003 -0.00059 0.00108 0.00049 -1.30868 D75 2.80267 0.00003 -0.00004 -0.00006 -0.00010 2.80257 D76 0.71605 0.00004 -0.00062 0.00109 0.00047 0.71652 D77 0.11660 0.00002 0.00136 -0.00071 0.00065 0.11725 D78 -3.04253 -0.00000 -0.00010 0.00115 0.00105 -3.04149 D79 3.02845 0.00004 0.00057 0.00034 0.00091 3.02936 D80 -0.13068 0.00001 -0.00089 0.00220 0.00131 -0.12937 D81 2.66993 0.00002 -0.00106 -0.00012 -0.00118 2.66875 D82 -0.52202 0.00004 -0.00034 -0.00157 -0.00191 -0.52393 D83 -1.46697 -0.00000 -0.00186 0.00100 -0.00086 -1.46783 D84 1.62427 0.00002 -0.00114 -0.00045 -0.00159 1.62268 D85 0.60520 -0.00001 -0.00122 0.00003 -0.00119 0.60401 D86 -2.58675 0.00001 -0.00050 -0.00142 -0.00192 -2.58866 D87 -3.08224 0.00003 -0.00028 0.00083 0.00056 -3.08168 D88 -0.94062 0.00001 0.00010 -0.00016 -0.00006 -0.94068 D89 1.07936 0.00000 -0.00017 0.00005 -0.00013 1.07923 D90 1.01385 0.00009 0.00107 -0.00079 0.00028 1.01413 D91 -3.12772 0.00007 0.00145 -0.00178 -0.00033 -3.12805 D92 -1.10774 0.00006 0.00118 -0.00158 -0.00040 -1.10814 D93 -1.00680 0.00005 0.00043 -0.00012 0.00031 -1.00650 D94 1.13482 0.00002 0.00080 -0.00111 -0.00031 1.13451 D95 -3.12839 0.00002 0.00053 -0.00091 -0.00038 -3.12877 D96 0.14385 0.00002 -0.00055 0.00112 0.00057 0.14442 D97 3.12797 0.00001 -0.00018 0.00076 0.00058 3.12855 D98 -3.05030 0.00004 0.00021 -0.00040 -0.00019 -3.05049 D99 -0.06618 0.00003 0.00058 -0.00076 -0.00018 -0.06636 D100 1.19224 0.00013 0.00468 -0.00345 0.00123 1.19347 D101 -1.93462 0.00011 0.00374 -0.00341 0.00033 -1.93428 D102 -0.92171 0.00009 0.00453 -0.00255 0.00198 -0.91973 D103 2.23462 0.00007 0.00359 -0.00251 0.00108 2.23570 D104 -2.95827 0.00010 0.00447 -0.00246 0.00202 -2.95625 D105 0.19806 0.00008 0.00354 -0.00242 0.00112 0.19918 D106 -3.11954 -0.00008 -0.00163 0.00111 -0.00052 -3.12005 D107 0.03014 -0.00002 0.00026 0.00004 0.00030 0.03044 D108 0.01059 -0.00006 -0.00090 0.00108 0.00018 0.01077 D109 -3.12291 0.00000 0.00099 0.00001 0.00099 -3.12192 D110 3.11660 0.00007 0.00133 -0.00062 0.00071 3.11731 D111 -0.01826 0.00003 0.00081 -0.00024 0.00057 -0.01769 D112 -0.01234 0.00005 0.00052 -0.00058 -0.00006 -0.01240 D113 3.13598 0.00001 0.00000 -0.00020 -0.00020 3.13578 D114 -0.00511 0.00006 0.00099 -0.00124 -0.00025 -0.00535 D115 -3.14135 0.00004 0.00074 -0.00049 0.00025 -3.14110 D116 3.12854 -0.00000 -0.00087 -0.00018 -0.00104 3.12749 D117 -0.00771 -0.00002 -0.00112 0.00057 -0.00055 -0.00826 D118 0.00955 -0.00001 0.00006 -0.00014 -0.00009 0.00946 D119 -2.94818 -0.00003 0.00030 -0.00047 -0.00017 -2.94835 D120 -3.13822 0.00002 0.00053 -0.00048 0.00004 -3.13817 D121 0.18724 0.00001 0.00077 -0.00081 -0.00004 0.18720 D122 -0.00263 -0.00003 -0.00064 0.00084 0.00020 -0.00242 D123 2.95904 -0.00002 -0.00100 0.00141 0.00041 2.95945 D124 3.13349 -0.00001 -0.00038 0.00007 -0.00031 3.13318 D125 -0.18804 0.00000 -0.00074 0.00064 -0.00010 -0.18813 D126 -0.70615 -0.00014 -0.00365 -0.00158 -0.00525 -0.71140 D127 -3.07692 0.00022 -0.00668 -0.00113 -0.00780 -3.08472 D128 1.18620 0.00027 -0.00318 -0.00171 -0.00489 1.18131 D129 2.65292 -0.00015 -0.00328 -0.00213 -0.00542 2.64750 D130 0.28215 0.00020 -0.00630 -0.00168 -0.00797 0.27418 D131 -1.73791 0.00025 -0.00281 -0.00226 -0.00506 -1.74298 D132 1.49072 -0.00002 0.00113 -0.00248 -0.00135 1.48937 D133 -0.68205 0.00001 0.00083 -0.00259 -0.00176 -0.68382 D134 -2.76443 -0.00004 0.00103 -0.00261 -0.00157 -2.76600 D135 -1.94586 0.00004 -0.00306 -0.00096 -0.00403 -1.94989 D136 2.16455 0.00007 -0.00336 -0.00108 -0.00444 2.16011 D137 0.08217 0.00002 -0.00316 -0.00109 -0.00425 0.07792 D138 0.13489 -0.00005 0.00205 -0.00117 0.00088 0.13578 D139 -3.03571 -0.00009 0.00052 -0.00020 0.00031 -3.03540 D140 2.98151 0.00002 -0.00205 0.00033 -0.00172 2.97980 D141 -0.18909 -0.00002 -0.00359 0.00130 -0.00229 -0.19138 D142 -3.01895 -0.00007 -0.00200 0.00459 0.00259 -3.01635 D143 0.14098 -0.00013 0.00129 -0.00173 -0.00044 0.14054 D144 -0.82023 0.00013 -0.00129 0.00438 0.00308 -0.81715 D145 2.33970 0.00006 0.00200 -0.00195 0.00005 2.33974 D146 1.23273 0.00002 -0.00094 0.00408 0.00314 1.23587 D147 -1.89053 -0.00004 0.00235 -0.00224 0.00011 -1.89042 D148 -1.03373 -0.00005 0.00260 -0.00261 -0.00001 -1.03374 D149 1.07602 0.00002 0.00247 -0.00239 0.00009 1.07610 D150 3.08982 0.00001 0.00216 -0.00250 -0.00035 3.08947 D151 3.02611 -0.00006 0.00221 -0.00261 -0.00040 3.02571 D152 -1.14733 0.00001 0.00208 -0.00239 -0.00031 -1.14764 D153 0.86647 -0.00001 0.00177 -0.00251 -0.00074 0.86573 D154 1.01405 0.00000 0.00162 -0.00213 -0.00051 1.01355 D155 3.12380 0.00007 0.00150 -0.00191 -0.00041 3.12339 D156 -1.14559 0.00006 0.00118 -0.00202 -0.00084 -1.14643 D157 -0.02296 0.00003 0.00035 0.00288 0.00324 -0.01972 D158 3.11205 0.00002 -0.00412 0.00429 0.00018 3.11223 D159 3.13764 -0.00003 0.00376 -0.00366 0.00009 3.13774 D160 -0.01053 -0.00005 -0.00071 -0.00226 -0.00297 -0.01350 D161 -1.52367 0.00019 -0.00099 0.00016 -0.00084 -1.52451 D162 1.58400 0.00021 -0.00169 0.00109 -0.00060 1.58340 D163 2.64590 0.00004 -0.00080 -0.00024 -0.00104 2.64486 D164 -0.52961 0.00005 -0.00150 0.00069 -0.00081 -0.53042 D165 0.60255 0.00007 -0.00049 -0.00003 -0.00052 0.60203 D166 -2.57296 0.00008 -0.00119 0.00090 -0.00029 -2.57325 D167 3.11919 -0.00001 -0.00026 0.00007 -0.00019 3.11900 D168 -0.03752 0.00003 -0.00092 0.00067 -0.00025 -0.03777 D169 0.00411 -0.00003 0.00030 -0.00067 -0.00037 0.00374 D170 3.13059 0.00001 -0.00037 -0.00006 -0.00043 3.13016 D171 -3.11552 -0.00004 0.00063 -0.00088 -0.00026 -3.11577 D172 0.00610 0.00002 -0.00020 0.00059 0.00039 0.00649 D173 -0.00289 -0.00003 0.00004 -0.00009 -0.00005 -0.00294 D174 3.11872 0.00003 -0.00079 0.00139 0.00060 3.11932 D175 -0.00396 0.00008 -0.00055 0.00122 0.00068 -0.00329 D176 3.13222 0.00001 0.00059 -0.00007 0.00052 3.13273 D177 -3.13059 0.00004 0.00011 0.00063 0.00074 -3.12986 D178 0.00559 -0.00003 0.00124 -0.00066 0.00058 0.00617 D179 0.00060 0.00008 -0.00036 0.00081 0.00045 0.00105 D180 -3.13438 0.00011 -0.00234 0.00317 0.00082 -3.13356 D181 -3.12242 0.00002 0.00041 -0.00056 -0.00015 -3.12258 D182 0.02578 0.00005 -0.00157 0.00179 0.00021 0.02600 D183 0.00207 -0.00009 0.00056 -0.00124 -0.00068 0.00138 D184 3.13698 -0.00012 0.00259 -0.00361 -0.00104 3.13594 D185 -3.13396 -0.00003 -0.00061 0.00009 -0.00052 -3.13448 D186 0.00095 -0.00005 0.00142 -0.00229 -0.00088 0.00007 D187 1.73951 0.00022 -0.00041 0.00202 0.00161 1.74112 D188 -2.18282 -0.00022 0.00203 0.00156 0.00358 -2.17924 D189 -0.26022 0.00022 0.00093 0.00314 0.00407 -0.25615 D190 -1.39411 0.00026 -0.00282 0.00486 0.00204 -1.39206 D191 0.96675 -0.00019 -0.00038 0.00440 0.00402 0.97077 D192 2.88935 0.00025 -0.00147 0.00597 0.00451 2.89385 D193 -2.12465 -0.00001 -0.00662 -0.00249 -0.00911 -2.13376 D194 -0.00324 -0.00000 -0.00625 -0.00252 -0.00877 -0.01201 D195 2.11946 -0.00002 -0.00648 -0.00257 -0.00905 2.11041 D196 1.01136 -0.00002 -0.00646 -0.00190 -0.00836 1.00300 D197 3.13277 -0.00001 -0.00609 -0.00193 -0.00802 3.12475 D198 -1.02771 -0.00002 -0.00632 -0.00199 -0.00831 -1.03602 D199 -2.15118 0.00000 -0.00299 -0.00087 -0.00386 -2.15504 D200 -0.02877 0.00000 -0.00307 -0.00083 -0.00390 -0.03267 D201 2.09264 0.00000 -0.00280 -0.00096 -0.00376 2.08888 D202 0.99782 0.00000 -0.00401 -0.00069 -0.00470 0.99312 D203 3.12022 -0.00000 -0.00408 -0.00065 -0.00474 3.11548 D204 -1.04156 0.00000 -0.00382 -0.00078 -0.00460 -1.04615 D205 -2.03510 -0.00001 -0.00584 -0.00398 -0.00982 -2.04491 D206 0.08421 0.00000 -0.00560 -0.00375 -0.00935 0.07486 D207 2.20811 -0.00001 -0.00574 -0.00396 -0.00970 2.19840 D208 1.08868 -0.00004 -0.00733 -0.00208 -0.00941 1.07927 D209 -3.07519 -0.00002 -0.00708 -0.00186 -0.00895 -3.08414 D210 -0.95130 -0.00004 -0.00723 -0.00207 -0.00930 -0.96060 D211 -1.89009 0.00003 0.00307 0.00038 0.00345 -1.88664 D212 0.22702 0.00002 0.00344 -0.00008 0.00336 0.23038 D213 2.35600 0.00003 0.00300 0.00037 0.00336 2.35936 D214 1.22270 -0.00001 0.00154 0.00136 0.00289 1.22559 D215 -2.94337 -0.00002 0.00191 0.00089 0.00280 -2.94058 D216 -0.81440 -0.00000 0.00146 0.00134 0.00280 -0.81160 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.041352 0.001800 NO RMS Displacement 0.009262 0.001200 NO Predicted change in Energy=-7.416863D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:22:18 2025, MaxMem= 4026531840 cpu: 3.5 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.250804 5.179130 -0.618849 2 6 0 2.009003 5.081106 -1.376432 3 6 0 1.494707 6.508912 -1.587476 4 8 0 1.351701 7.271776 -0.614520 5 6 0 0.970593 4.209898 -0.635153 6 16 0 -0.540389 3.889311 -1.656346 7 1 0 3.288618 5.866817 0.121845 8 1 0 2.256287 4.610067 -2.330245 9 1 0 1.459005 3.261370 -0.394386 10 1 0 0.700774 4.698014 0.305528 11 7 0 -0.742484 9.037733 0.608595 12 6 0 -1.443316 8.045515 1.421246 13 6 0 -0.568479 7.552291 2.594390 14 8 0 -0.960074 7.634834 3.759296 15 6 0 -1.940070 6.916806 0.495622 16 16 0 -2.765860 5.509934 1.373169 17 1 0 -0.019182 8.696294 -0.019827 18 1 0 -2.287576 8.557130 1.884435 19 1 0 -2.641054 7.364445 -0.216144 20 1 0 -1.098460 6.525153 -0.079206 21 7 0 -2.997558 -3.864318 1.853648 22 6 0 -3.288616 -2.444292 1.731946 23 6 0 -4.169841 -2.112708 0.512258 24 8 0 -4.897711 -1.112296 0.534960 25 6 0 -1.948818 -1.658250 1.696793 26 6 0 -2.095772 -0.172153 1.654321 27 7 0 -2.583552 0.586941 2.705032 28 6 0 -1.828427 0.734893 0.660709 29 6 0 -2.609332 1.882814 2.324850 30 7 0 -2.158055 2.008915 1.084595 31 1 0 -2.035164 -4.172059 1.801416 32 1 0 -3.878339 -2.130787 2.598564 33 1 0 -1.374628 -1.955831 2.583110 34 1 0 -1.370604 -1.968187 0.819790 35 1 0 -2.868551 0.242601 3.613298 36 1 0 -1.428512 0.554503 -0.326313 37 1 0 -2.948072 2.688077 2.959297 38 7 0 -7.351278 0.359130 -0.258029 39 6 0 -7.731403 0.615887 -1.635851 40 6 0 -8.679223 -0.441555 -2.241291 41 8 0 -8.967374 -0.407312 -3.438666 42 6 0 -6.493572 0.771564 -2.556680 43 6 0 -5.576288 1.881317 -2.157691 44 7 0 -5.713545 3.195670 -2.572746 45 6 0 -4.486425 1.889775 -1.325228 46 6 0 -4.734620 3.933832 -2.003451 47 7 0 -3.969083 3.168822 -1.235658 48 1 0 -6.557939 -0.259196 -0.083921 49 1 0 -8.298259 1.552928 -1.625024 50 1 0 -5.925728 -0.165737 -2.543846 51 1 0 -6.856162 0.907764 -3.579120 52 1 0 -6.417930 3.549610 -3.207518 53 1 0 -4.060891 1.061635 -0.779847 54 1 0 -4.610094 4.993255 -2.169486 55 30 0 -2.278159 3.771965 -0.103065 56 6 0 4.307572 4.344816 -0.828809 57 8 0 4.293792 3.463158 -1.690350 58 6 0 5.512199 4.575893 0.066558 59 1 0 6.385636 4.776878 -0.561866 60 1 0 5.382894 5.402691 0.769904 61 1 0 5.716386 3.659223 0.629096 62 7 0 1.247439 6.892023 -2.846647 63 1 0 1.313177 6.248188 -3.622273 64 1 0 0.866708 7.813908 -3.023061 65 6 0 -1.011743 10.370234 0.660609 66 8 0 -1.867402 10.860745 1.402516 67 6 0 -0.182650 11.233713 -0.277273 68 1 0 0.336959 11.997623 0.309950 69 1 0 0.553305 10.668179 -0.855340 70 1 0 -0.854168 11.753177 -0.968824 71 7 0 0.637653 7.034697 2.256359 72 1 0 0.988705 7.034102 1.301525 73 1 0 1.260312 6.748292 3.000172 74 6 0 -3.955296 -4.736424 2.297345 75 8 0 -5.114172 -4.369007 2.486887 76 6 0 -3.504925 -6.167879 2.513630 77 1 0 -4.057370 -6.820777 1.830011 78 1 0 -2.433642 -6.316800 2.356012 79 1 0 -3.761781 -6.467534 3.534205 80 7 0 -4.046066 -2.920477 -0.554490 81 1 0 -3.501254 -3.770274 -0.505089 82 1 0 -4.610198 -2.753510 -1.377309 83 6 0 -7.780378 1.163581 0.764385 84 8 0 -8.614981 2.056053 0.603561 85 6 0 -7.184971 0.854365 2.126310 86 1 0 -7.956613 0.396802 2.756083 87 1 0 -6.325148 0.183203 2.071283 88 1 0 -6.889832 1.794360 2.601863 89 7 0 -9.164341 -1.361772 -1.381207 90 1 0 -8.899729 -1.356218 -0.406843 91 1 0 -9.810094 -2.063871 -1.715608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0687369 0.0267576 0.0230837 Leave Link 202 at Sun Jan 5 00:22:18 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7551.3236457302 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6837 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.23D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 469 GePol: Fraction of low-weight points (<1% of avg) = 6.86% GePol: Cavity surface area = 861.620 Ang**2 GePol: Cavity volume = 968.024 Ang**3 Leave Link 301 at Sun Jan 5 00:22:18 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26770 LenP2D= 82237. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 785 785 785 785 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:22:19 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:22:19 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.000646 0.001615 -0.000726 Rot= 1.000000 0.000057 0.000065 -0.000098 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39244816643 Leave Link 401 at Sun Jan 5 00:22:22 2025, MaxMem= 4026531840 cpu: 67.1 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 140233707. Iteration 1 A*A^-1 deviation from unit magnitude is 1.53D-14 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 5.44D-15 for 6247 564. Iteration 1 A^-1*A deviation from unit magnitude is 1.51D-14 for 567. Iteration 1 A^-1*A deviation from orthogonality is 8.65D-15 for 4825 4818. E= -3298.68866875062 DIIS: error= 3.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68866875062 IErMin= 1 ErrMin= 3.04D-04 ErrMax= 3.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-04 BMatP= 2.47D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.764 Goal= None Shift= 0.000 RMSDP=3.11D-05 MaxDP=2.11D-03 OVMax= 2.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.11D-05 CP: 1.00D+00 E= -3298.68910477880 Delta-E= -0.000436028175 Rises=F Damp=F DIIS: error= 4.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68910477880 IErMin= 2 ErrMin= 4.94D-05 ErrMax= 4.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-06 BMatP= 2.47D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-01 0.107D+01 Coeff: -0.709D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.47D-06 MaxDP=2.25D-04 DE=-4.36D-04 OVMax= 4.64D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.63D-06 CP: 1.00D+00 1.08D+00 E= -3298.68910917322 Delta-E= -0.000004394426 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68910917322 IErMin= 3 ErrMin= 3.24D-05 ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 3.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-01 0.514D+00 0.524D+00 Coeff: -0.379D-01 0.514D+00 0.524D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=1.78D-04 DE=-4.39D-06 OVMax= 3.01D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 1.10D+00 6.82D-01 E= -3298.68911009568 Delta-E= -0.000000922462 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68911009568 IErMin= 4 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-07 BMatP= 1.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.133D+00 0.348D+00 0.530D+00 Coeff: -0.107D-01 0.133D+00 0.348D+00 0.530D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.96D-07 MaxDP=8.39D-05 DE=-9.22D-07 OVMax= 1.36D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.32D-07 CP: 1.00D+00 1.10D+00 7.57D-01 6.69D-01 E= -3298.68911043256 Delta-E= -0.000000336875 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68911043256 IErMin= 5 ErrMin= 3.41D-06 ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 4.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-02 0.198D-01 0.119D+00 0.240D+00 0.623D+00 Coeff: -0.207D-02 0.198D-01 0.119D+00 0.240D+00 0.623D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=2.15D-05 DE=-3.37D-07 OVMax= 3.52D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.10D+00 7.73D-01 7.24D-01 7.48D-01 E= -3298.68911044577 Delta-E= -0.000000013211 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68911044577 IErMin= 6 ErrMin= 1.85D-06 ErrMax= 1.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-09 BMatP= 1.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.563D-03-0.118D-01 0.133D-01 0.571D-01 0.387D+00 0.554D+00 Coeff: 0.563D-03-0.118D-01 0.133D-01 0.571D-01 0.387D+00 0.554D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.51D-08 MaxDP=7.91D-06 DE=-1.32D-08 OVMax= 1.53D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.81D-08 CP: 1.00D+00 1.10D+00 7.83D-01 7.19D-01 8.08D-01 CP: 6.86D-01 E= -3298.68911044957 Delta-E= -0.000000003800 Rises=F Damp=F DIIS: error= 4.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68911044957 IErMin= 7 ErrMin= 4.24D-07 ErrMax= 4.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-10 BMatP= 5.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-03-0.790D-02-0.738D-03 0.155D-01 0.173D+00 0.311D+00 Coeff-Com: 0.509D+00 Coeff: 0.449D-03-0.790D-02-0.738D-03 0.155D-01 0.173D+00 0.311D+00 Coeff: 0.509D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=3.18D-06 DE=-3.80D-09 OVMax= 3.30D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 1.10D+00 7.81D-01 7.27D-01 8.22D-01 CP: 6.77D-01 7.82D-01 E= -3298.68911044958 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68911044958 IErMin= 8 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-11 BMatP= 4.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-03-0.203D-02-0.203D-02-0.407D-03 0.283D-01 0.713D-01 Coeff-Com: 0.242D+00 0.662D+00 Coeff: 0.132D-03-0.203D-02-0.203D-02-0.407D-03 0.283D-01 0.713D-01 Coeff: 0.242D+00 0.662D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.98D-09 MaxDP=8.58D-07 DE=-7.28D-12 OVMax= 1.26D-06 Error on total polarization charges = 0.01295 SCF Done: E(RB3LYP) = -3298.68911045 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0283 KE= 3.207783388936D+03 PE=-2.287160577272D+04 EE= 8.813809627607D+03 Leave Link 502 at Sun Jan 5 00:23:26 2025, MaxMem= 4026531840 cpu: 1423.6 elap: 64.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:23:26 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= 42778 NPrTT= 267116 LenC2= 26770 LenP2D= 82237. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 309 Leave Link 701 at Sun Jan 5 00:23:29 2025, MaxMem= 4026531840 cpu: 71.7 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:23:29 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:23:42 2025, MaxMem= 4026531840 cpu: 300.2 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.69896476D+00-9.39351162D+00-2.10007921D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000126861 -0.000033233 -0.000016422 2 6 -0.000138815 -0.000097171 0.000062414 3 6 0.000170667 0.000104138 0.000062592 4 8 -0.000115544 0.000072134 0.000099626 5 6 0.000012824 -0.000038849 -0.000078808 6 16 0.000029094 0.000059085 0.000110413 7 1 -0.000063455 0.000032648 -0.000041545 8 1 0.000003810 0.000008330 -0.000040620 9 1 -0.000017333 0.000011747 -0.000025329 10 1 -0.000010230 0.000011248 -0.000011555 11 7 0.000258603 -0.000086359 0.000118087 12 6 -0.000131782 -0.000122728 -0.000095657 13 6 -0.000133910 -0.000176449 -0.000072934 14 8 0.000023046 0.000028860 0.000076051 15 6 0.000038904 -0.000063479 0.000080659 16 16 0.000000029 0.000295775 -0.000165326 17 1 -0.000088998 0.000031731 0.000043623 18 1 -0.000000957 -0.000010225 0.000010664 19 1 0.000007291 -0.000001021 -0.000023195 20 1 -0.000037381 0.000027213 -0.000016597 21 7 0.000047820 0.000023700 0.000049050 22 6 -0.000106020 -0.000020148 -0.000037437 23 6 0.000209940 0.000178817 0.000007085 24 8 -0.000093506 -0.000036052 -0.000045362 25 6 -0.000009030 -0.000069883 0.000011722 26 6 0.000060970 0.000030722 0.000029723 27 7 -0.000033858 0.000000590 -0.000031796 28 6 -0.000040613 0.000014951 0.000015741 29 6 0.000021103 0.000027848 0.000031967 30 7 0.000038078 -0.000141020 -0.000099826 31 1 -0.000025837 0.000014920 -0.000034862 32 1 0.000004553 0.000031658 0.000022772 33 1 -0.000005975 0.000013327 0.000004126 34 1 0.000006476 0.000000414 -0.000001774 35 1 -0.000004532 -0.000005166 -0.000006076 36 1 -0.000001552 -0.000000060 -0.000001988 37 1 0.000005745 0.000007332 -0.000003778 38 7 0.000077238 0.000005500 -0.000061109 39 6 -0.000080687 0.000198462 0.000092964 40 6 0.000171343 -0.000116425 -0.000028370 41 8 -0.000057656 0.000068613 0.000010888 42 6 0.000069512 -0.000169120 -0.000074090 43 6 -0.000060210 0.000076070 -0.000062230 44 7 0.000027308 -0.000021924 0.000018119 45 6 -0.000008286 0.000001589 0.000032325 46 6 0.000016870 0.000021224 -0.000103733 47 7 -0.000080466 -0.000088610 0.000358778 48 1 -0.000031762 -0.000019891 0.000011072 49 1 0.000015487 0.000003538 -0.000039241 50 1 0.000002968 0.000014343 0.000007845 51 1 -0.000020993 0.000020134 -0.000007556 52 1 -0.000025749 -0.000001805 0.000034336 53 1 -0.000016371 0.000007264 0.000006880 54 1 -0.000021531 -0.000000861 0.000016915 55 30 0.000072989 -0.000113950 -0.000017235 56 6 -0.000020335 -0.000032040 0.000026676 57 8 -0.000034749 0.000041948 -0.000042697 58 6 0.000043491 0.000023930 0.000008803 59 1 -0.000001965 -0.000014173 -0.000000443 60 1 -0.000006129 -0.000005698 -0.000007222 61 1 -0.000004681 0.000004797 0.000021127 62 7 -0.000034537 -0.000000272 -0.000071228 63 1 -0.000009291 -0.000010700 0.000003291 64 1 -0.000015679 -0.000006566 0.000019045 65 6 0.000007689 0.000201365 -0.000039891 66 8 -0.000008537 -0.000070702 -0.000031975 67 6 0.000004665 0.000013895 -0.000011739 68 1 -0.000003762 -0.000011127 0.000008095 69 1 -0.000017682 -0.000000887 -0.000003443 70 1 0.000002316 -0.000003983 -0.000000201 71 7 0.000080917 0.000065472 -0.000033198 72 1 0.000055875 -0.000002183 -0.000066499 73 1 0.000003995 -0.000008998 0.000001638 74 6 -0.000004341 -0.000014926 0.000016933 75 8 0.000011288 0.000014657 -0.000069290 76 6 -0.000000965 -0.000048589 -0.000053336 77 1 -0.000010894 0.000001414 0.000026726 78 1 -0.000009249 -0.000000345 -0.000003323 79 1 0.000028904 0.000002764 0.000019763 80 7 0.000000377 -0.000066068 0.000010629 81 1 -0.000038365 -0.000030237 -0.000002329 82 1 0.000013213 -0.000009156 -0.000011825 83 6 -0.000046288 0.000026974 0.000040316 84 8 0.000018477 -0.000033202 -0.000046068 85 6 0.000020920 -0.000010827 0.000021809 86 1 0.000010841 -0.000020276 0.000008041 87 1 -0.000028490 0.000003139 0.000029998 88 1 -0.000015554 -0.000004910 0.000010103 89 7 -0.000022512 -0.000027678 0.000021800 90 1 -0.000010768 0.000005243 0.000013291 91 1 -0.000014686 0.000018448 0.000004633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358778 RMS 0.000064075 Leave Link 716 at Sun Jan 5 00:23:42 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 0.000578077 RMS 0.000077670 Search for a local minimum. Step number 47 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .77670D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 DE= -7.89D-06 DEPred=-7.42D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 1.1174D+00 1.5986D-01 Trust test= 1.06D+00 RLast= 5.33D-02 DXMaxT set to 6.64D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 ITU= -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 ITU= 0 1 1 0 0 1 0 Eigenvalues --- 0.00077 0.00111 0.00265 0.00318 0.00360 Eigenvalues --- 0.00410 0.00427 0.00459 0.00484 0.00490 Eigenvalues --- 0.00533 0.00547 0.00632 0.00660 0.00667 Eigenvalues --- 0.00716 0.00749 0.00778 0.00907 0.01115 Eigenvalues --- 0.01190 0.01320 0.01366 0.01409 0.01420 Eigenvalues --- 0.01431 0.01446 0.01481 0.01522 0.01548 Eigenvalues --- 0.01667 0.01827 0.01895 0.02014 0.02082 Eigenvalues --- 0.02100 0.02123 0.02161 0.02184 0.02222 Eigenvalues --- 0.02270 0.02285 0.02325 0.02371 0.02391 Eigenvalues --- 0.02404 0.02438 0.02473 0.02493 0.02518 Eigenvalues --- 0.02551 0.02556 0.02616 0.02807 0.02926 Eigenvalues --- 0.03182 0.03383 0.03565 0.03802 0.04111 Eigenvalues --- 0.04122 0.04419 0.04581 0.04600 0.04788 Eigenvalues --- 0.05014 0.05081 0.05124 0.05320 0.05382 Eigenvalues --- 0.05505 0.05553 0.05940 0.05953 0.06168 Eigenvalues --- 0.06336 0.06490 0.06551 0.06728 0.06907 Eigenvalues --- 0.06943 0.06950 0.06997 0.07065 0.07224 Eigenvalues --- 0.07427 0.07578 0.07589 0.07594 0.07664 Eigenvalues --- 0.09498 0.09569 0.09687 0.10377 0.11116 Eigenvalues --- 0.11402 0.11523 0.11983 0.12238 0.12951 Eigenvalues --- 0.13062 0.13327 0.14174 0.14740 0.14828 Eigenvalues --- 0.15284 0.15411 0.15527 0.15670 0.15861 Eigenvalues --- 0.15924 0.15931 0.15970 0.15981 0.15984 Eigenvalues --- 0.15993 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16006 Eigenvalues --- 0.16008 0.16015 0.16016 0.16023 0.16043 Eigenvalues --- 0.16062 0.16114 0.16132 0.16243 0.16515 Eigenvalues --- 0.16729 0.17429 0.17609 0.18159 0.18468 Eigenvalues --- 0.18966 0.19418 0.20156 0.20952 0.21683 Eigenvalues --- 0.21858 0.22027 0.22100 0.22172 0.22614 Eigenvalues --- 0.22757 0.22842 0.23465 0.23517 0.23691 Eigenvalues --- 0.23916 0.23996 0.24370 0.24681 0.24857 Eigenvalues --- 0.24954 0.24972 0.24999 0.25016 0.25050 Eigenvalues --- 0.25104 0.25159 0.25243 0.25404 0.25464 Eigenvalues --- 0.25666 0.26030 0.26729 0.28058 0.28932 Eigenvalues --- 0.29049 0.29199 0.29391 0.29405 0.29723 Eigenvalues --- 0.30417 0.31227 0.31531 0.31549 0.31567 Eigenvalues --- 0.31597 0.32008 0.32419 0.33214 0.33365 Eigenvalues --- 0.33445 0.34661 0.34735 0.34752 0.34802 Eigenvalues --- 0.34808 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34827 0.34880 0.35301 Eigenvalues --- 0.35841 0.35930 0.35934 0.35977 0.36005 Eigenvalues --- 0.36026 0.36030 0.36045 0.36077 0.36096 Eigenvalues --- 0.36111 0.36126 0.36130 0.36283 0.36454 Eigenvalues --- 0.36518 0.37062 0.39316 0.41724 0.43281 Eigenvalues --- 0.44912 0.45708 0.45963 0.45968 0.45973 Eigenvalues --- 0.45975 0.45980 0.45986 0.46031 0.46356 Eigenvalues --- 0.47883 0.48246 0.50817 0.51245 0.51318 Eigenvalues --- 0.51374 0.51481 0.51607 0.53735 0.54075 Eigenvalues --- 0.54128 0.54636 0.54945 0.55427 0.55925 Eigenvalues --- 0.56156 0.56487 0.57821 0.58305 0.58389 Eigenvalues --- 0.63038 0.71628 0.91499 0.91558 0.91643 Eigenvalues --- 0.93076 0.97004 0.97395 0.97589 0.98055 Eigenvalues --- 2.36944 2.89241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.60610504D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -7.89D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4253669193D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 5.69D-06 Info= 0 Equed=N FErr= 5.40D-12 BErr= 5.54D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.54716 -0.10043 -0.41741 0.25587 -0.59092 RFO-DIIS coefs: 0.57606 -0.32033 0.18187 -0.13139 -0.00047 Iteration 1 RMS(Cart)= 0.00986682 RMS(Int)= 0.00002374 Iteration 2 RMS(Cart)= 0.00008644 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000606 ITry= 1 IFail=0 DXMaxC= 4.46D-02 DCOld= 1.00D+10 DXMaxT= 6.64D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75512 0.00002 0.00030 -0.00010 0.00020 2.75532 R2 1.91131 -0.00001 0.00006 -0.00002 0.00004 1.91135 R3 2.57511 -0.00003 0.00038 -0.00027 0.00010 2.57521 R4 2.89546 0.00013 0.00007 0.00006 0.00013 2.89559 R5 2.91948 -0.00007 -0.00060 0.00016 -0.00045 2.91904 R6 2.06386 0.00003 -0.00010 0.00015 0.00005 2.06391 R7 2.35197 0.00014 0.00009 -0.00000 0.00009 2.35206 R8 2.53070 0.00005 -0.00032 0.00014 -0.00018 2.53052 R9 3.49915 -0.00007 0.00053 -0.00043 0.00010 3.49925 R10 2.06683 -0.00002 -0.00000 -0.00005 -0.00005 2.06678 R11 2.06659 -0.00000 -0.00012 0.00004 -0.00007 2.06651 R12 4.41011 -0.00012 0.00149 -0.00055 0.00094 4.41105 R13 2.76189 0.00009 -0.00101 0.00064 -0.00037 2.76152 R14 1.92220 -0.00010 0.00014 -0.00013 0.00001 1.92221 R15 2.57084 0.00012 -0.00045 0.00027 -0.00018 2.57066 R16 2.91831 -0.00003 -0.00037 0.00021 -0.00016 2.91815 R17 2.91381 -0.00016 0.00034 -0.00016 0.00018 2.91399 R18 2.06064 0.00000 -0.00023 0.00013 -0.00010 2.06054 R19 2.32764 0.00007 0.00009 0.00002 0.00011 2.32775 R20 2.56120 0.00013 -0.00023 0.00026 0.00003 2.56124 R21 3.50049 -0.00008 0.00042 -0.00040 0.00002 3.50051 R22 2.06869 0.00001 -0.00016 0.00009 -0.00007 2.06862 R23 2.06329 -0.00003 -0.00001 -0.00004 -0.00005 2.06324 R24 4.40661 -0.00009 0.00023 0.00013 0.00036 4.40697 R25 2.74889 0.00000 -0.00013 0.00009 -0.00004 2.74885 R26 1.91193 -0.00003 0.00003 -0.00004 -0.00001 1.91192 R27 2.58741 0.00001 -0.00001 -0.00003 -0.00003 2.58737 R28 2.91174 -0.00001 0.00014 -0.00025 -0.00012 2.91162 R29 2.93617 -0.00004 -0.00023 0.00006 -0.00017 2.93600 R30 2.06758 0.00003 -0.00004 0.00007 0.00003 2.06761 R31 2.33833 0.00003 -0.00000 -0.00001 -0.00002 2.33831 R32 2.53939 0.00006 -0.00003 0.00007 0.00004 2.53943 R33 2.82315 0.00000 -0.00006 0.00009 0.00003 2.82319 R34 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07337 R35 2.06968 0.00000 -0.00005 0.00003 -0.00003 2.06965 R36 2.61722 0.00001 -0.00002 -0.00002 -0.00003 2.61718 R37 2.59208 -0.00005 0.00001 0.00008 0.00009 2.59217 R38 2.55252 -0.00000 0.00008 -0.00007 0.00001 2.55254 R39 1.91296 -0.00000 0.00004 -0.00001 0.00002 1.91298 R40 2.61265 -0.00004 -0.00004 -0.00001 -0.00005 2.61260 R41 2.04115 0.00000 0.00001 -0.00000 0.00001 2.04116 R42 2.50543 -0.00002 0.00002 -0.00001 0.00001 2.50544 R43 2.04031 0.00000 0.00001 0.00001 0.00002 2.04032 R44 4.02352 -0.00001 0.00210 0.00006 0.00216 4.02568 R45 2.74421 0.00001 0.00026 -0.00018 0.00008 2.74429 R46 1.92903 -0.00001 0.00019 -0.00012 0.00007 1.92910 R47 2.58872 0.00003 0.00044 -0.00022 0.00022 2.58894 R48 2.91723 -0.00001 -0.00017 0.00004 -0.00013 2.91710 R49 2.93023 0.00002 -0.00027 0.00009 -0.00017 2.93006 R50 2.06965 -0.00001 0.00010 -0.00007 0.00002 2.06967 R51 2.32821 0.00001 -0.00005 0.00003 -0.00002 2.32819 R52 2.55070 0.00004 0.00009 0.00003 0.00012 2.55082 R53 2.82332 -0.00001 -0.00006 0.00003 -0.00003 2.82329 R54 2.07108 -0.00001 0.00012 -0.00006 0.00006 2.07114 R55 2.06613 0.00002 -0.00004 0.00008 0.00004 2.06617 R56 2.61755 -0.00005 0.00023 -0.00021 0.00002 2.61757 R57 2.59166 0.00004 -0.00011 0.00014 0.00003 2.59169 R58 2.55447 -0.00002 0.00008 -0.00007 0.00001 2.55448 R59 1.91261 -0.00000 0.00003 -0.00002 0.00000 1.91261 R60 2.61277 0.00000 -0.00029 0.00015 -0.00015 2.61262 R61 2.03910 -0.00001 0.00004 -0.00005 -0.00001 2.03909 R62 2.50757 0.00006 -0.00002 0.00009 0.00007 2.50764 R63 2.04007 -0.00001 0.00002 -0.00003 -0.00001 2.04006 R64 4.01128 -0.00005 0.00152 -0.00092 0.00060 4.01188 R65 2.32963 -0.00000 -0.00004 -0.00000 -0.00004 2.32959 R66 2.86977 0.00005 -0.00011 0.00009 -0.00001 2.86976 R67 2.06854 -0.00001 -0.00010 -0.00002 -0.00012 2.06842 R68 2.06578 -0.00001 -0.00001 0.00001 -0.00000 2.06578 R69 2.06873 0.00001 0.00013 0.00001 0.00014 2.06887 R70 1.90894 0.00000 -0.00006 0.00004 -0.00002 1.90892 R71 1.91409 -0.00001 0.00001 -0.00001 -0.00000 1.91409 R72 2.33225 -0.00004 0.00011 -0.00007 0.00004 2.33229 R73 2.87376 0.00000 0.00026 -0.00018 0.00008 2.87384 R74 2.06870 -0.00001 -0.00003 -0.00003 -0.00006 2.06864 R75 2.06631 -0.00001 0.00000 0.00000 0.00000 2.06631 R76 2.06925 -0.00000 0.00005 -0.00001 0.00004 2.06929 R77 1.92246 0.00008 0.00007 -0.00001 0.00007 1.92253 R78 1.91133 0.00001 -0.00006 0.00004 -0.00001 1.91131 R79 2.32514 -0.00001 -0.00001 -0.00001 -0.00002 2.32513 R80 2.86509 0.00004 0.00011 -0.00004 0.00007 2.86516 R81 2.06906 -0.00001 -0.00009 -0.00005 -0.00013 2.06893 R82 2.06549 -0.00001 -0.00000 -0.00001 -0.00002 2.06547 R83 2.06780 0.00001 0.00013 0.00002 0.00016 2.06795 R84 1.90985 0.00000 0.00001 -0.00002 -0.00000 1.90985 R85 1.91148 -0.00000 0.00002 -0.00001 0.00001 1.91149 R86 2.32899 -0.00003 0.00005 -0.00007 -0.00002 2.32897 R87 2.86900 0.00005 -0.00013 0.00013 0.00000 2.86900 R88 2.07131 0.00000 -0.00003 0.00004 0.00001 2.07131 R89 2.06386 -0.00003 -0.00008 0.00009 0.00002 2.06387 R90 2.06737 -0.00000 0.00000 -0.00004 -0.00003 2.06734 R91 1.90800 0.00001 -0.00005 0.00004 -0.00001 1.90799 R92 1.91018 -0.00000 0.00001 -0.00002 -0.00001 1.91017 A1 2.04665 -0.00009 0.00023 -0.00052 -0.00028 2.04636 A2 2.14041 0.00003 -0.00022 0.00012 -0.00009 2.14031 A3 2.09454 0.00006 0.00000 0.00033 0.00034 2.09488 A4 1.87006 -0.00001 -0.00075 0.00006 -0.00069 1.86937 A5 1.94023 0.00003 0.00011 -0.00020 -0.00009 1.94014 A6 1.86497 -0.00001 0.00026 0.00007 0.00032 1.86530 A7 1.94547 -0.00008 0.00035 0.00005 0.00040 1.94587 A8 1.93651 0.00004 0.00046 -0.00030 0.00016 1.93667 A9 1.90500 0.00003 -0.00043 0.00032 -0.00011 1.90488 A10 2.09678 0.00005 -0.00123 0.00070 -0.00053 2.09624 A11 2.04662 -0.00005 0.00098 -0.00061 0.00036 2.04698 A12 2.13941 -0.00001 0.00021 -0.00005 0.00015 2.13956 A13 1.96221 0.00011 -0.00128 0.00076 -0.00052 1.96169 A14 1.86976 0.00011 0.00076 -0.00039 0.00036 1.87012 A15 1.90378 -0.00017 0.00062 -0.00034 0.00027 1.90405 A16 1.91309 -0.00007 0.00040 -0.00030 0.00010 1.91319 A17 1.92872 -0.00001 -0.00031 0.00002 -0.00030 1.92842 A18 1.88380 0.00002 -0.00012 0.00024 0.00012 1.88392 A19 1.82272 -0.00039 0.00248 -0.00080 0.00168 1.82440 A20 2.04498 -0.00003 -0.00091 0.00057 -0.00038 2.04460 A21 2.15171 0.00005 0.00034 -0.00005 0.00025 2.15196 A22 2.08649 -0.00003 0.00068 -0.00052 0.00012 2.08661 A23 1.94719 -0.00011 0.00076 -0.00085 -0.00009 1.94711 A24 1.89405 0.00019 -0.00012 0.00065 0.00053 1.89458 A25 1.86390 -0.00001 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0.00073 -0.00111 2.97869 D141 -0.19138 -0.00001 -0.00215 0.00132 -0.00083 -0.19221 D142 -3.01635 -0.00008 -0.00052 -0.00049 -0.00101 -3.01736 D143 0.14054 -0.00002 0.00020 0.00014 0.00034 0.14088 D144 -0.81715 0.00001 0.00003 -0.00108 -0.00105 -0.81820 D145 2.33974 0.00007 0.00075 -0.00045 0.00030 2.34004 D146 1.23587 -0.00005 0.00021 -0.00110 -0.00089 1.23498 D147 -1.89042 0.00001 0.00094 -0.00048 0.00046 -1.88996 D148 -1.03374 -0.00007 0.00114 -0.00050 0.00064 -1.03310 D149 1.07610 -0.00004 0.00139 -0.00079 0.00060 1.07670 D150 3.08947 -0.00003 0.00073 -0.00040 0.00033 3.08980 D151 3.02571 -0.00002 0.00078 -0.00003 0.00075 3.02646 D152 -1.14764 0.00001 0.00103 -0.00032 0.00070 -1.14693 D153 0.86573 0.00002 0.00037 0.00007 0.00044 0.86617 D154 1.01355 0.00000 0.00040 0.00007 0.00046 1.01401 D155 3.12339 0.00003 0.00065 -0.00023 0.00042 3.12381 D156 -1.14643 0.00004 -0.00001 0.00016 0.00015 -1.14627 D157 -0.01972 -0.00002 0.00156 -0.00064 0.00092 -0.01880 D158 3.11223 -0.00005 -0.00168 -0.00041 -0.00209 3.11014 D159 3.13774 0.00004 0.00231 0.00001 0.00232 3.14005 D160 -0.01350 0.00001 -0.00093 0.00024 -0.00069 -0.01419 D161 -1.52451 0.00006 -0.00184 -0.00032 -0.00216 -1.52667 D162 1.58340 0.00007 -0.00183 -0.00011 -0.00194 1.58146 D163 2.64486 0.00001 -0.00218 -0.00003 -0.00221 2.64265 D164 -0.53042 0.00002 -0.00217 0.00017 -0.00199 -0.53241 D165 0.60203 0.00001 -0.00156 -0.00032 -0.00187 0.60016 D166 -2.57325 0.00001 -0.00155 -0.00011 -0.00166 -2.57490 D167 3.11900 0.00004 -0.00008 0.00054 0.00046 3.11947 D168 -0.03777 0.00003 -0.00026 0.00055 0.00029 -0.03748 D169 0.00374 0.00003 -0.00008 0.00038 0.00030 0.00404 D170 3.13016 0.00002 -0.00026 0.00038 0.00012 3.13028 D171 -3.11577 -0.00005 0.00005 -0.00040 -0.00035 -3.11612 D172 0.00649 -0.00000 0.00057 -0.00024 0.00033 0.00682 D173 -0.00294 -0.00004 0.00007 -0.00023 -0.00016 -0.00310 D174 3.11932 0.00001 0.00059 -0.00007 0.00052 3.11984 D175 -0.00329 -0.00000 0.00006 -0.00040 -0.00034 -0.00363 D176 3.13273 -0.00002 0.00062 -0.00038 0.00024 3.13297 D177 -3.12986 0.00000 0.00023 -0.00041 -0.00017 -3.13003 D178 0.00617 -0.00001 0.00080 -0.00039 0.00041 0.00658 D179 0.00105 0.00004 -0.00004 -0.00000 -0.00004 0.00101 D180 -3.13356 0.00008 0.00017 0.00134 0.00151 -3.13205 D181 -3.12258 -0.00000 -0.00053 -0.00015 -0.00068 -3.12326 D182 0.02600 0.00004 -0.00032 0.00119 0.00088 0.02687 D183 0.00138 -0.00002 -0.00001 0.00025 0.00024 0.00162 D184 3.13594 -0.00006 -0.00021 -0.00110 -0.00131 3.13463 D185 -3.13448 -0.00001 -0.00059 0.00023 -0.00036 -3.13484 D186 0.00007 -0.00005 -0.00079 -0.00112 -0.00191 -0.00184 D187 1.74112 0.00017 0.00139 -0.00026 0.00113 1.74225 D188 -2.17924 -0.00024 0.00261 -0.00126 0.00135 -2.17789 D189 -0.25615 0.00005 0.00347 0.00000 0.00347 -0.25268 D190 -1.39206 0.00022 0.00164 0.00136 0.00299 -1.38907 D191 0.97077 -0.00019 0.00285 0.00036 0.00321 0.97398 D192 2.89385 0.00009 0.00371 0.00162 0.00533 2.89918 D193 -2.13376 -0.00001 -0.01075 -0.00118 -0.01193 -2.14570 D194 -0.01201 -0.00000 -0.01031 -0.00117 -0.01147 -0.02349 D195 2.11041 -0.00002 -0.01066 -0.00131 -0.01197 2.09844 D196 1.00300 -0.00001 -0.01020 -0.00054 -0.01074 0.99226 D197 3.12475 -0.00001 -0.00975 -0.00053 -0.01028 3.11447 D198 -1.03602 -0.00002 -0.01010 -0.00067 -0.01077 -1.04679 D199 -2.15504 -0.00000 -0.00570 0.00009 -0.00561 -2.16064 D200 -0.03267 -0.00000 -0.00574 0.00020 -0.00554 -0.03822 D201 2.08888 -0.00001 -0.00549 -0.00011 -0.00560 2.08328 D202 0.99312 0.00002 -0.00611 0.00068 -0.00542 0.98769 D203 3.11548 0.00002 -0.00614 0.00078 -0.00536 3.11012 D204 -1.04615 0.00001 -0.00589 0.00048 -0.00541 -1.05157 D205 -2.04491 -0.00002 -0.01090 -0.00283 -0.01373 -2.05864 D206 0.07486 -0.00000 -0.01039 -0.00271 -0.01311 0.06176 D207 2.19840 -0.00002 -0.01077 -0.00288 -0.01365 2.18475 D208 1.07927 -0.00003 -0.01089 -0.00098 -0.01187 1.06740 D209 -3.08414 -0.00001 -0.01038 -0.00087 -0.01125 -3.09539 D210 -0.96060 -0.00003 -0.01075 -0.00104 -0.01180 -0.97239 D211 -1.88664 0.00002 0.00386 0.00090 0.00476 -1.88187 D212 0.23038 0.00001 0.00394 0.00050 0.00443 0.23481 D213 2.35936 0.00003 0.00376 0.00082 0.00458 2.36394 D214 1.22559 -0.00001 0.00355 0.00148 0.00503 1.23063 D215 -2.94058 -0.00002 0.00363 0.00108 0.00471 -2.93587 D216 -0.81160 0.00000 0.00345 0.00140 0.00485 -0.80675 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.044633 0.001800 NO RMS Displacement 0.009896 0.001200 NO Predicted change in Energy=-7.201399D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:23:42 2025, MaxMem= 4026531840 cpu: 3.5 elap: 0.3 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.249615 5.175198 -0.622636 2 6 0 2.006880 5.082256 -1.379534 3 6 0 1.495068 6.512121 -1.583044 4 8 0 1.354654 7.269993 -0.605759 5 6 0 0.968272 4.209156 -0.641258 6 16 0 -0.544941 3.897789 -1.662097 7 1 0 3.288785 5.859578 0.121074 8 1 0 2.252309 4.615269 -2.335843 9 1 0 1.454893 3.258242 -0.406478 10 1 0 0.700621 4.692599 0.302405 11 7 0 -0.735751 9.038874 0.619543 12 6 0 -1.443326 8.045695 1.424796 13 6 0 -0.574204 7.542658 2.597908 14 8 0 -0.967697 7.624032 3.762320 15 6 0 -1.942385 6.923441 0.492429 16 16 0 -2.781047 5.518735 1.361222 17 1 0 -0.010438 8.697403 -0.006552 18 1 0 -2.286775 8.558468 1.888058 19 1 0 -2.637260 7.378023 -0.220873 20 1 0 -1.100446 6.528711 -0.079756 21 7 0 -2.994705 -3.857254 1.857157 22 6 0 -3.286177 -2.437597 1.732419 23 6 0 -4.168818 -2.109453 0.512902 24 8 0 -4.897536 -1.109635 0.534052 25 6 0 -1.946640 -1.651428 1.694293 26 6 0 -2.093792 -0.165378 1.650251 27 7 0 -2.576620 0.595145 2.702192 28 6 0 -1.830623 0.740393 0.654297 29 6 0 -2.603380 1.890600 2.320628 30 7 0 -2.157785 2.015033 1.078147 31 1 0 -2.032315 -4.164990 1.804922 32 1 0 -3.874927 -2.121827 2.598898 33 1 0 -1.371613 -1.947578 2.580547 34 1 0 -1.369157 -1.962506 0.817232 35 1 0 -2.857015 0.252025 3.612363 36 1 0 -1.435278 0.558419 -0.334278 37 1 0 -2.938567 2.696907 2.955650 38 7 0 -7.352051 0.355576 -0.259525 39 6 0 -7.732163 0.608689 -1.638067 40 6 0 -8.677167 -0.452198 -2.241705 41 8 0 -8.965800 -0.420567 -3.439026 42 6 0 -6.494409 0.765282 -2.558693 43 6 0 -5.579059 1.877239 -2.161475 44 7 0 -5.716758 3.190293 -2.580518 45 6 0 -4.490534 1.889039 -1.327276 46 6 0 -4.739131 3.930804 -2.012033 47 7 0 -3.974283 3.168647 -1.240659 48 1 0 -6.557242 -0.260449 -0.083750 49 1 0 -8.301084 1.544512 -1.629175 50 1 0 -5.924787 -0.170952 -2.544209 51 1 0 -6.856934 0.898933 -3.581516 52 1 0 -6.420460 3.541874 -3.217357 53 1 0 -4.064900 1.062756 -0.779175 54 1 0 -4.615320 4.989873 -2.180804 55 30 0 -2.284235 3.778758 -0.109901 56 6 0 4.304738 4.339808 -0.836906 57 8 0 4.288798 3.462464 -1.702774 58 6 0 5.509398 4.563092 0.060381 59 1 0 6.386041 4.753719 -0.566694 60 1 0 5.385834 5.393356 0.760669 61 1 0 5.703935 3.646655 0.626847 62 7 0 1.247858 6.902546 -2.839875 63 1 0 1.311788 6.262853 -3.619058 64 1 0 0.870288 7.826670 -3.011293 65 6 0 -1.006843 10.371002 0.669066 66 8 0 -1.868456 10.860971 1.404449 67 6 0 -0.172037 11.235116 -0.263216 68 1 0 0.337835 12.003307 0.326893 69 1 0 0.572395 10.670981 -0.831721 70 1 0 -0.838675 11.749167 -0.963516 71 7 0 0.629197 7.018089 2.260829 72 1 0 0.982994 7.019913 1.306972 73 1 0 1.248755 6.726217 3.005097 74 6 0 -3.952364 -4.728793 2.302083 75 8 0 -5.111398 -4.361285 2.490417 76 6 0 -3.501176 -6.159222 2.523644 77 1 0 -4.062038 -6.816367 1.851151 78 1 0 -2.431818 -6.310459 2.355568 79 1 0 -3.746863 -6.451187 3.549274 80 7 0 -4.045259 -2.919447 -0.552207 81 1 0 -3.500217 -3.769010 -0.501359 82 1 0 -4.610051 -2.754501 -1.374989 83 6 0 -7.783321 1.161468 0.760995 84 8 0 -8.619171 2.052298 0.597649 85 6 0 -7.188253 0.856059 2.123928 86 1 0 -7.958200 0.393958 2.752468 87 1 0 -6.324521 0.189810 2.070272 88 1 0 -6.899315 1.797760 2.599873 89 7 0 -9.160811 -1.371603 -1.379823 90 1 0 -8.897442 -1.362736 -0.405151 91 1 0 -9.806174 -2.074779 -1.712700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0687316 0.0267615 0.0230941 Leave Link 202 at Sun Jan 5 00:23:42 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7551.5334943275 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6835 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.21D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 477 GePol: Fraction of low-weight points (<1% of avg) = 6.98% GePol: Cavity surface area = 861.603 Ang**2 GePol: Cavity volume = 967.922 Ang**3 Leave Link 301 at Sun Jan 5 00:23:42 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26774 LenP2D= 82239. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 785 785 785 785 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:23:43 2025, MaxMem= 4026531840 cpu: 23.9 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:23:44 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.001267 0.002539 -0.002215 Rot= 1.000000 0.000022 0.000016 -0.000112 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39244181215 Leave Link 401 at Sun Jan 5 00:23:46 2025, MaxMem= 4026531840 cpu: 67.0 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 140151675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.02D-14 for 3410. Iteration 1 A*A^-1 deviation from orthogonality is 1.26D-14 for 5278 851. Iteration 1 A^-1*A deviation from unit magnitude is 2.02D-14 for 3410. Iteration 1 A^-1*A deviation from orthogonality is 8.01D-15 for 6137 273. E= -3298.68872059611 DIIS: error= 3.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68872059611 IErMin= 1 ErrMin= 3.19D-04 ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 2.18D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.764 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=2.01D-03 OVMax= 3.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.97D-05 CP: 1.00D+00 E= -3298.68911449132 Delta-E= -0.000393895205 Rises=F Damp=F DIIS: error= 3.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68911449132 IErMin= 2 ErrMin= 3.68D-05 ErrMax= 3.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 2.18D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-01 0.107D+01 Coeff: -0.724D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=2.14D-04 DE=-3.94D-04 OVMax= 4.76D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.46D-06 CP: 1.00D+00 1.09D+00 E= -3298.68911850093 Delta-E= -0.000004009609 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68911850093 IErMin= 3 ErrMin= 3.22D-05 ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 2.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-01 0.507D+00 0.531D+00 Coeff: -0.377D-01 0.507D+00 0.531D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=1.65D-04 DE=-4.01D-06 OVMax= 2.93D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 1.10D+00 7.03D-01 E= -3298.68911923343 Delta-E= -0.000000732503 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68911923343 IErMin= 4 ErrMin= 1.89D-05 ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-07 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.129D+00 0.347D+00 0.534D+00 Coeff: -0.104D-01 0.129D+00 0.347D+00 0.534D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.86D-07 MaxDP=8.01D-05 DE=-7.33D-07 OVMax= 1.27D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.35D-07 CP: 1.00D+00 1.10D+00 7.49D-01 7.25D-01 E= -3298.68911947789 Delta-E= -0.000000244456 Rises=F Damp=F DIIS: error= 2.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68911947789 IErMin= 5 ErrMin= 2.87D-06 ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 3.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02 0.143D-01 0.118D+00 0.247D+00 0.622D+00 Coeff: -0.167D-02 0.143D-01 0.118D+00 0.247D+00 0.622D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=2.35D-05 DE=-2.44D-07 OVMax= 2.61D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.10D+00 7.72D-01 7.70D-01 7.63D-01 E= -3298.68911948966 Delta-E= -0.000000011774 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68911948966 IErMin= 6 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-03-0.117D-01 0.195D-01 0.712D-01 0.379D+00 0.542D+00 Coeff: 0.558D-03-0.117D-01 0.195D-01 0.712D-01 0.379D+00 0.542D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.62D-08 MaxDP=9.24D-06 DE=-1.18D-08 OVMax= 9.72D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.40D-08 CP: 1.00D+00 1.10D+00 7.81D-01 7.68D-01 8.07D-01 CP: 6.75D-01 E= -3298.68911949285 Delta-E= -0.000000003192 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68911949285 IErMin= 7 ErrMin= 4.17D-07 ErrMax= 4.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 4.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-03-0.736D-02 0.186D-02 0.199D-01 0.157D+00 0.294D+00 Coeff-Com: 0.534D+00 Coeff: 0.421D-03-0.736D-02 0.186D-02 0.199D-01 0.157D+00 0.294D+00 Coeff: 0.534D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=3.01D-06 DE=-3.19D-09 OVMax= 3.51D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 1.10D+00 7.79D-01 7.77D-01 8.18D-01 CP: 6.70D-01 8.23D-01 E= -3298.68911949294 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68911949294 IErMin= 8 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03-0.204D-02-0.151D-02 0.534D-03 0.263D-01 0.741D-01 Coeff-Com: 0.277D+00 0.626D+00 Coeff: 0.134D-03-0.204D-02-0.151D-02 0.534D-03 0.263D-01 0.741D-01 Coeff: 0.277D+00 0.626D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.01D-09 MaxDP=7.96D-07 DE=-8.37D-11 OVMax= 1.30D-06 Error on total polarization charges = 0.01294 SCF Done: E(RB3LYP) = -3298.68911949 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0283 KE= 3.207783486084D+03 PE=-2.287202611699D+04 EE= 8.814020017083D+03 Leave Link 502 at Sun Jan 5 00:24:50 2025, MaxMem= 4026531840 cpu: 1419.8 elap: 63.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:24:50 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 26774 LenP2D= 82239. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 309 Leave Link 701 at Sun Jan 5 00:24:53 2025, MaxMem= 4026531840 cpu: 71.0 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:24:53 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:25:06 2025, MaxMem= 4026531840 cpu: 299.9 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.73695280D+00-9.39140555D+00-2.07061566D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000149316 -0.000086643 -0.000066170 2 6 -0.000053930 -0.000025527 0.000053697 3 6 0.000182666 0.000064291 0.000166901 4 8 -0.000142392 0.000090612 0.000073976 5 6 -0.000152034 -0.000014618 -0.000063613 6 16 -0.000033361 0.000000658 0.000063914 7 1 -0.000056110 0.000016652 -0.000044042 8 1 0.000029932 0.000031304 -0.000030864 9 1 -0.000002849 0.000007770 -0.000025408 10 1 0.000010522 0.000016955 0.000003236 11 7 0.000336423 -0.000147864 0.000062509 12 6 -0.000208064 -0.000280110 -0.000074255 13 6 -0.000172516 -0.000106168 0.000062547 14 8 0.000055401 0.000007997 0.000011506 15 6 0.000068284 -0.000029982 0.000151013 16 16 0.000054661 0.000235573 -0.000178160 17 1 -0.000064097 0.000056856 0.000031326 18 1 -0.000013765 0.000030687 0.000003063 19 1 -0.000012371 -0.000006189 -0.000044789 20 1 -0.000038545 0.000030506 -0.000042067 21 7 0.000036563 -0.000009537 0.000025417 22 6 -0.000142750 -0.000032049 -0.000016678 23 6 0.000243020 0.000153409 -0.000013017 24 8 -0.000066861 -0.000021895 -0.000029797 25 6 0.000015654 -0.000035413 0.000030200 26 6 0.000081182 0.000041411 -0.000010611 27 7 -0.000015603 -0.000002665 -0.000003917 28 6 -0.000029527 -0.000011038 0.000030999 29 6 0.000004318 0.000029348 0.000035302 30 7 -0.000001456 -0.000067823 -0.000066992 31 1 -0.000019076 0.000018486 -0.000023680 32 1 -0.000005367 0.000001253 0.000019051 33 1 0.000013457 0.000013213 -0.000011962 34 1 -0.000008297 -0.000008148 -0.000011115 35 1 -0.000011538 -0.000000032 -0.000012160 36 1 0.000002911 0.000018270 -0.000001888 37 1 -0.000004827 0.000006418 -0.000009124 38 7 0.000027011 0.000055631 0.000004199 39 6 -0.000016871 0.000189571 0.000157248 40 6 -0.000059688 -0.000037512 0.000048230 41 8 0.000023916 0.000032712 -0.000024635 42 6 0.000108818 -0.000201354 -0.000137523 43 6 -0.000063391 0.000101176 -0.000023666 44 7 0.000048594 -0.000042172 0.000008372 45 6 0.000025408 -0.000039795 0.000020172 46 6 -0.000028970 0.000017530 -0.000063854 47 7 -0.000014276 0.000001418 0.000280090 48 1 -0.000070360 -0.000033935 -0.000014138 49 1 -0.000002975 -0.000017982 -0.000067016 50 1 -0.000014104 0.000024511 0.000019182 51 1 -0.000019811 0.000030939 0.000003102 52 1 -0.000020386 -0.000000085 0.000032990 53 1 -0.000035628 0.000006834 0.000011997 54 1 -0.000011260 0.000000894 0.000012917 55 30 0.000077564 -0.000157747 -0.000019754 56 6 -0.000100961 -0.000006192 0.000067745 57 8 0.000005744 0.000015942 -0.000049992 58 6 0.000052783 0.000024949 -0.000002155 59 1 0.000002576 -0.000006045 0.000002043 60 1 0.000000065 -0.000001280 -0.000007135 61 1 -0.000015669 0.000004502 0.000007477 62 7 -0.000024830 0.000014597 -0.000112047 63 1 -0.000001038 -0.000019817 0.000004622 64 1 -0.000033694 -0.000012622 0.000029904 65 6 -0.000054495 0.000301724 -0.000064243 66 8 0.000022608 -0.000086024 -0.000018413 67 6 0.000007691 -0.000006774 0.000024064 68 1 0.000005819 -0.000005645 -0.000004715 69 1 -0.000015225 0.000001159 -0.000006940 70 1 -0.000003233 -0.000005613 0.000004062 71 7 0.000082478 0.000048655 -0.000105776 72 1 0.000066623 0.000014902 -0.000041281 73 1 0.000004546 -0.000006632 0.000018396 74 6 0.000044106 -0.000005632 0.000123548 75 8 -0.000017067 0.000008211 -0.000094464 76 6 -0.000015161 -0.000038330 -0.000075714 77 1 -0.000004436 -0.000005771 0.000021577 78 1 -0.000008112 -0.000006400 -0.000011594 79 1 0.000024101 0.000016645 0.000013084 80 7 -0.000022501 -0.000033462 -0.000003359 81 1 -0.000025347 -0.000017686 0.000002424 82 1 0.000007327 -0.000020943 -0.000003788 83 6 0.000059976 0.000035344 -0.000061975 84 8 -0.000020442 -0.000051988 -0.000028316 85 6 0.000016907 -0.000009907 0.000018703 86 1 0.000017130 -0.000030306 0.000025898 87 1 -0.000039463 -0.000017634 0.000030526 88 1 -0.000027243 -0.000003091 -0.000002331 89 7 0.000034590 -0.000010230 -0.000009125 90 1 0.000000828 -0.000006942 0.000013735 91 1 -0.000009546 0.000011731 0.000003297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336423 RMS 0.000069044 Leave Link 716 at Sun Jan 5 00:25:06 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 0.000649390 RMS 0.000082767 Search for a local minimum. Step number 48 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .82767D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 DE= -9.04D-06 DEPred=-7.20D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.24D-02 DXNew= 1.1174D+00 1.8710D-01 Trust test= 1.26D+00 RLast= 6.24D-02 DXMaxT set to 6.64D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 ITU= 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 ITU= 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00056 0.00116 0.00266 0.00317 0.00336 Eigenvalues --- 0.00407 0.00434 0.00459 0.00484 0.00489 Eigenvalues --- 0.00513 0.00557 0.00619 0.00660 0.00668 Eigenvalues --- 0.00709 0.00755 0.00781 0.00913 0.01114 Eigenvalues --- 0.01174 0.01319 0.01365 0.01388 0.01416 Eigenvalues --- 0.01428 0.01444 0.01504 0.01522 0.01544 Eigenvalues --- 0.01678 0.01825 0.01877 0.02016 0.02082 Eigenvalues --- 0.02099 0.02126 0.02179 0.02185 0.02235 Eigenvalues --- 0.02270 0.02319 0.02358 0.02387 0.02393 Eigenvalues --- 0.02401 0.02439 0.02482 0.02514 0.02545 Eigenvalues --- 0.02551 0.02569 0.02634 0.02871 0.02928 Eigenvalues --- 0.03163 0.03341 0.03572 0.03868 0.04107 Eigenvalues --- 0.04121 0.04443 0.04593 0.04622 0.04784 Eigenvalues --- 0.05000 0.05105 0.05233 0.05361 0.05383 Eigenvalues --- 0.05511 0.05545 0.05933 0.05958 0.06159 Eigenvalues --- 0.06341 0.06513 0.06551 0.06676 0.06909 Eigenvalues --- 0.06944 0.06949 0.06981 0.07036 0.07224 Eigenvalues --- 0.07341 0.07574 0.07587 0.07593 0.07665 Eigenvalues --- 0.09421 0.09557 0.09688 0.10431 0.11109 Eigenvalues --- 0.11413 0.11556 0.11970 0.12293 0.12952 Eigenvalues --- 0.13065 0.13365 0.14117 0.14764 0.14880 Eigenvalues --- 0.15256 0.15365 0.15521 0.15675 0.15871 Eigenvalues --- 0.15924 0.15926 0.15972 0.15982 0.15984 Eigenvalues --- 0.15993 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16006 Eigenvalues --- 0.16009 0.16019 0.16025 0.16028 0.16044 Eigenvalues --- 0.16067 0.16098 0.16165 0.16335 0.16373 Eigenvalues --- 0.16824 0.17447 0.17611 0.18180 0.18306 Eigenvalues --- 0.18995 0.19416 0.20154 0.20935 0.21698 Eigenvalues --- 0.21939 0.21991 0.22083 0.22160 0.22357 Eigenvalues --- 0.22772 0.22844 0.23471 0.23516 0.23684 Eigenvalues --- 0.23862 0.24128 0.24551 0.24692 0.24894 Eigenvalues --- 0.24963 0.24981 0.25003 0.25030 0.25051 Eigenvalues --- 0.25138 0.25165 0.25286 0.25452 0.25511 Eigenvalues --- 0.25739 0.26025 0.26902 0.27997 0.28963 Eigenvalues --- 0.29181 0.29231 0.29397 0.29640 0.29746 Eigenvalues --- 0.30427 0.31232 0.31515 0.31531 0.31560 Eigenvalues --- 0.31608 0.32006 0.32312 0.33186 0.33367 Eigenvalues --- 0.33441 0.34685 0.34733 0.34778 0.34801 Eigenvalues --- 0.34809 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34816 0.34838 0.34992 0.35286 Eigenvalues --- 0.35845 0.35928 0.35936 0.35985 0.36005 Eigenvalues --- 0.36022 0.36030 0.36045 0.36089 0.36095 Eigenvalues --- 0.36111 0.36127 0.36136 0.36232 0.36456 Eigenvalues --- 0.36489 0.37381 0.40160 0.41751 0.43635 Eigenvalues --- 0.44922 0.45758 0.45966 0.45968 0.45973 Eigenvalues --- 0.45976 0.45980 0.46003 0.46030 0.46333 Eigenvalues --- 0.47885 0.48225 0.50815 0.51245 0.51324 Eigenvalues --- 0.51378 0.51496 0.51617 0.53699 0.54075 Eigenvalues --- 0.54180 0.54680 0.55015 0.55426 0.55916 Eigenvalues --- 0.56151 0.56470 0.57860 0.58326 0.58587 Eigenvalues --- 0.62857 0.73238 0.91503 0.91585 0.91672 Eigenvalues --- 0.93062 0.96980 0.97411 0.97577 0.98084 Eigenvalues --- 2.27808 2.87882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.68897653D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -9.04D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5779100734D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.09D-06 Info= 0 Equed=N FErr= 6.85D-12 BErr= 4.74D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.65306 -0.09297 -0.21241 -0.46130 0.24526 RFO-DIIS coefs: -0.29430 0.37920 -0.21256 0.11716 -0.12114 Iteration 1 RMS(Cart)= 0.01684411 RMS(Int)= 0.00005501 Iteration 2 RMS(Cart)= 0.00021209 RMS(Int)= 0.00000943 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000943 ITry= 1 IFail=0 DXMaxC= 8.32D-02 DCOld= 1.00D+10 DXMaxT= 6.64D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75532 -0.00000 0.00035 -0.00012 0.00023 2.75556 R2 1.91135 -0.00002 0.00007 -0.00003 0.00003 1.91138 R3 2.57521 -0.00007 0.00021 -0.00019 0.00002 2.57523 R4 2.89559 0.00010 0.00015 0.00000 0.00015 2.89574 R5 2.91904 -0.00000 -0.00072 0.00032 -0.00039 2.91864 R6 2.06391 0.00002 0.00001 0.00006 0.00007 2.06397 R7 2.35206 0.00013 0.00016 -0.00005 0.00011 2.35217 R8 2.53052 0.00008 -0.00039 0.00022 -0.00017 2.53035 R9 3.49925 -0.00007 0.00039 -0.00035 0.00005 3.49930 R10 2.06678 -0.00001 -0.00007 0.00000 -0.00007 2.06671 R11 2.06651 0.00001 -0.00011 0.00005 -0.00006 2.06645 R12 4.41105 -0.00019 0.00181 -0.00082 0.00099 4.41204 R13 2.76152 0.00018 -0.00085 0.00059 -0.00026 2.76126 R14 1.92221 -0.00008 0.00006 -0.00008 -0.00001 1.92220 R15 2.57066 0.00020 -0.00050 0.00038 -0.00012 2.57054 R16 2.91815 -0.00001 -0.00029 0.00019 -0.00010 2.91805 R17 2.91399 -0.00019 0.00034 -0.00032 0.00002 2.91401 R18 2.06054 0.00003 -0.00019 0.00012 -0.00007 2.06047 R19 2.32775 -0.00001 0.00018 -0.00010 0.00008 2.32783 R20 2.56124 0.00014 -0.00012 0.00026 0.00015 2.56138 R21 3.50051 -0.00008 0.00017 -0.00034 -0.00016 3.50035 R22 2.06862 0.00004 -0.00014 0.00012 -0.00002 2.06860 R23 2.06324 -0.00002 -0.00008 0.00001 -0.00007 2.06317 R24 4.40697 -0.00014 0.00079 -0.00050 0.00029 4.40726 R25 2.74885 0.00002 -0.00014 0.00010 -0.00004 2.74881 R26 1.91192 -0.00002 0.00001 -0.00002 -0.00002 1.91190 R27 2.58737 0.00000 -0.00009 0.00001 -0.00007 2.58730 R28 2.91162 -0.00003 0.00003 -0.00015 -0.00012 2.91150 R29 2.93600 -0.00002 -0.00031 0.00022 -0.00009 2.93591 R30 2.06761 0.00002 0.00001 0.00005 0.00006 2.06767 R31 2.33831 0.00002 -0.00002 0.00001 -0.00001 2.33830 R32 2.53943 0.00004 0.00001 0.00002 0.00003 2.53946 R33 2.82319 0.00002 -0.00001 0.00007 0.00006 2.82324 R34 2.07337 -0.00001 0.00000 -0.00001 -0.00001 2.07336 R35 2.06965 0.00000 -0.00005 0.00002 -0.00003 2.06962 R36 2.61718 0.00003 -0.00006 0.00004 -0.00002 2.61716 R37 2.59217 -0.00005 0.00009 -0.00001 0.00009 2.59225 R38 2.55254 0.00000 0.00003 -0.00002 0.00001 2.55255 R39 1.91298 -0.00001 0.00004 -0.00002 0.00002 1.91301 R40 2.61260 -0.00003 -0.00007 -0.00004 -0.00011 2.61250 R41 2.04116 -0.00000 0.00002 -0.00001 0.00001 2.04117 R42 2.50544 -0.00001 0.00002 -0.00000 0.00002 2.50545 R43 2.04032 0.00000 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0.00783 -1.87405 D212 0.23481 0.00002 0.00605 0.00116 0.00721 0.24203 D213 2.36394 0.00004 0.00618 0.00141 0.00759 2.37153 D214 1.23063 -0.00002 0.00663 0.00011 0.00674 1.23736 D215 -2.93587 -0.00004 0.00631 -0.00018 0.00612 -2.92975 D216 -0.80675 -0.00001 0.00643 0.00007 0.00650 -0.80025 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.083201 0.001800 NO RMS Displacement 0.016906 0.001200 NO Predicted change in Energy=-7.465398D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:25:06 2025, MaxMem= 4026531840 cpu: 2.9 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.246226 5.167078 -0.628578 2 6 0 2.002296 5.084599 -1.384962 3 6 0 1.496319 6.518321 -1.576156 4 8 0 1.360459 7.268370 -0.592143 5 6 0 0.961462 4.209630 -0.652491 6 16 0 -0.554062 3.912238 -1.674115 7 1 0 3.288515 5.846508 0.119511 8 1 0 2.244902 4.624345 -2.345288 9 1 0 1.444603 3.255011 -0.425864 10 1 0 0.696505 4.686517 0.295223 11 7 0 -0.725526 9.040471 0.635842 12 6 0 -1.444737 8.045812 1.428606 13 6 0 -0.585982 7.527805 2.602767 14 8 0 -0.984595 7.605198 3.765752 15 6 0 -1.946085 6.933768 0.485281 16 16 0 -2.804188 5.532390 1.340168 17 1 0 0.002635 8.699013 0.013066 18 1 0 -2.287446 8.560632 1.890856 19 1 0 -2.631286 7.398688 -0.230695 20 1 0 -1.103314 6.534735 -0.082613 21 7 0 -2.987038 -3.845389 1.864097 22 6 0 -3.280213 -2.426555 1.734297 23 6 0 -4.166087 -2.104348 0.515622 24 8 0 -4.897199 -1.106251 0.535076 25 6 0 -1.941522 -1.639357 1.690149 26 6 0 -2.089886 -0.153498 1.642854 27 7 0 -2.566082 0.609435 2.696055 28 6 0 -1.833568 0.749924 0.642924 29 6 0 -2.595532 1.903970 2.311562 30 7 0 -2.158247 2.025450 1.065830 31 1 0 -2.024495 -4.152462 1.810966 32 1 0 -3.867044 -2.107597 2.600948 33 1 0 -1.364081 -1.932486 2.575832 34 1 0 -1.365884 -1.952374 0.812584 35 1 0 -2.839702 0.268483 3.609113 36 1 0 -1.444669 0.565457 -0.347749 37 1 0 -2.926354 2.711955 2.946760 38 7 0 -7.354013 0.350190 -0.262272 39 6 0 -7.734538 0.598365 -1.641584 40 6 0 -8.676862 -0.466500 -2.242267 41 8 0 -8.965888 -0.438692 -3.439576 42 6 0 -6.497125 0.755132 -2.562482 43 6 0 -5.584255 1.870452 -2.169014 44 7 0 -5.722440 3.181139 -2.595228 45 6 0 -4.497541 1.887820 -1.332522 46 6 0 -4.746873 3.925685 -2.028505 47 7 0 -3.982950 3.168380 -1.251365 48 1 0 -6.557986 -0.263738 -0.084440 49 1 0 -8.305642 1.532884 -1.635554 50 1 0 -5.925240 -0.179704 -2.545029 51 1 0 -6.859948 0.884499 -3.585780 52 1 0 -6.425201 3.528674 -3.235321 53 1 0 -4.071925 1.064801 -0.779546 54 1 0 -4.624104 4.984065 -2.202256 55 30 0 -2.295052 3.789347 -0.123334 56 6 0 4.296871 4.327399 -0.848087 57 8 0 4.276453 3.456267 -1.720104 58 6 0 5.501818 4.536979 0.052125 59 1 0 6.383572 4.709691 -0.572815 60 1 0 5.388752 5.373030 0.747288 61 1 0 5.679709 3.621028 0.624998 62 7 0 1.249569 6.920502 -2.829269 63 1 0 1.309741 6.287162 -3.613912 64 1 0 0.876749 7.848020 -2.992562 65 6 0 -0.995899 10.372688 0.685161 66 8 0 -1.864260 10.862176 1.412927 67 6 0 -0.150957 11.238007 -0.236861 68 1 0 0.346655 12.009827 0.358866 69 1 0 0.604130 10.675569 -0.792866 70 1 0 -0.809268 11.747380 -0.948420 71 7 0 0.614429 6.994428 2.268549 72 1 0 0.974333 7.001883 1.316975 73 1 0 1.228256 6.694310 3.014289 74 6 0 -3.943353 -4.716342 2.312920 75 8 0 -5.102864 -4.349567 2.499743 76 6 0 -3.490155 -6.145056 2.541560 77 1 0 -4.063858 -6.808523 1.886493 78 1 0 -2.424050 -6.299592 2.356704 79 1 0 -3.717828 -6.425599 3.574625 80 7 0 -4.042820 -2.917420 -0.547195 81 1 0 -3.496275 -3.765909 -0.494687 82 1 0 -4.609502 -2.756160 -1.369419 83 6 0 -7.787730 1.157800 0.755937 84 8 0 -8.625477 2.046316 0.589768 85 6 0 -7.193854 0.856218 2.120263 86 1 0 -7.961624 0.387066 2.746279 87 1 0 -6.324745 0.196822 2.068325 88 1 0 -6.913922 1.799764 2.597840 89 7 0 -9.157169 -1.385631 -1.378150 90 1 0 -8.894479 -1.372949 -0.403342 91 1 0 -9.801458 -2.090751 -1.708982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0686985 0.0267722 0.0231126 Leave Link 202 at Sun Jan 5 00:25:06 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7551.8334443177 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6837 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.22D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 479 GePol: Fraction of low-weight points (<1% of avg) = 7.01% GePol: Cavity surface area = 861.614 Ang**2 GePol: Cavity volume = 967.851 Ang**3 Leave Link 301 at Sun Jan 5 00:25:06 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 26775 LenP2D= 82252. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:25:07 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:25:07 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.002459 0.003999 -0.004074 Rot= 1.000000 0.000046 0.000002 -0.000167 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39246047743 Leave Link 401 at Sun Jan 5 00:25:10 2025, MaxMem= 4026531840 cpu: 67.1 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 140233707. Iteration 1 A*A^-1 deviation from unit magnitude is 1.67D-14 for 4259. Iteration 1 A*A^-1 deviation from orthogonality is 4.82D-15 for 6043 272. Iteration 1 A^-1*A deviation from unit magnitude is 1.67D-14 for 4259. Iteration 1 A^-1*A deviation from orthogonality is 6.13D-15 for 6268 552. E= -3298.68818896887 DIIS: error= 4.95D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68818896887 IErMin= 1 ErrMin= 4.95D-04 ErrMax= 4.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-04 BMatP= 5.13D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.763 Goal= None Shift= 0.000 RMSDP=4.50D-05 MaxDP=2.41D-03 OVMax= 4.63D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.50D-05 CP: 1.00D+00 E= -3298.68911658432 Delta-E= -0.000927615452 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68911658432 IErMin= 2 ErrMin= 4.98D-05 ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-06 BMatP= 5.13D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.728D-01 0.107D+01 Coeff: -0.728D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.60D-06 MaxDP=3.30D-04 DE=-9.28D-04 OVMax= 6.97D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.33D-06 CP: 1.00D+00 1.09D+00 E= -3298.68912608890 Delta-E= -0.000009504573 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68912608890 IErMin= 2 ErrMin= 4.98D-05 ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 5.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-01 0.485D+00 0.551D+00 Coeff: -0.361D-01 0.485D+00 0.551D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=2.44D-04 DE=-9.50D-06 OVMax= 4.75D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.10D+00 7.01D-01 E= -3298.68912761559 Delta-E= -0.000001526692 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68912761559 IErMin= 4 ErrMin= 3.27D-05 ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-07 BMatP= 2.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.127D+00 0.360D+00 0.523D+00 Coeff: -0.103D-01 0.127D+00 0.360D+00 0.523D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.30D-04 DE=-1.53D-06 OVMax= 2.13D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.17D-07 CP: 1.00D+00 1.10D+00 7.46D-01 7.35D-01 E= -3298.68912816737 Delta-E= -0.000000551778 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68912816737 IErMin= 5 ErrMin= 4.83D-06 ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-08 BMatP= 7.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-02 0.122D-01 0.124D+00 0.255D+00 0.611D+00 Coeff: -0.151D-02 0.122D-01 0.124D+00 0.255D+00 0.611D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=4.03D-05 DE=-5.52D-07 OVMax= 4.09D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 1.00D+00 1.10D+00 7.73D-01 7.70D-01 7.57D-01 E= -3298.68912819958 Delta-E= -0.000000032211 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68912819958 IErMin= 6 ErrMin= 2.19D-06 ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-09 BMatP= 3.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-03-0.120D-01 0.215D-01 0.756D-01 0.354D+00 0.560D+00 Coeff: 0.592D-03-0.120D-01 0.215D-01 0.756D-01 0.354D+00 0.560D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=1.46D-05 DE=-3.22D-08 OVMax= 1.28D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.85D-08 CP: 1.00D+00 1.10D+00 7.81D-01 7.73D-01 7.97D-01 CP: 6.77D-01 E= -3298.68912820619 Delta-E= -0.000000006614 Rises=F Damp=F DIIS: error= 6.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68912820619 IErMin= 7 ErrMin= 6.46D-07 ErrMax= 6.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-10 BMatP= 7.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-03-0.723D-02 0.207D-02 0.206D-01 0.139D+00 0.296D+00 Coeff-Com: 0.549D+00 Coeff: 0.422D-03-0.723D-02 0.207D-02 0.206D-01 0.139D+00 0.296D+00 Coeff: 0.549D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.58D-08 MaxDP=4.13D-06 DE=-6.61D-09 OVMax= 5.59D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.70D-08 CP: 1.00D+00 1.10D+00 7.80D-01 7.82D-01 8.06D-01 CP: 6.82D-01 8.39D-01 E= -3298.68912820647 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68912820647 IErMin= 8 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-11 BMatP= 6.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-03-0.197D-02-0.164D-02 0.329D-03 0.214D-01 0.737D-01 Coeff-Com: 0.288D+00 0.620D+00 Coeff: 0.132D-03-0.197D-02-0.164D-02 0.329D-03 0.214D-01 0.737D-01 Coeff: 0.288D+00 0.620D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=1.27D-06 DE=-2.78D-10 OVMax= 2.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.10D-09 CP: 1.00D+00 1.10D+00 7.80D-01 7.81D-01 8.13D-01 CP: 7.07D-01 8.88D-01 8.51D-01 E= -3298.68912820672 Delta-E= -0.000000000247 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68912820672 IErMin= 9 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 7.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-04-0.104D-03-0.122D-02-0.273D-02-0.769D-02-0.132D-03 Coeff-Com: 0.834D-01 0.347D+00 0.581D+00 Coeff: 0.168D-04-0.104D-03-0.122D-02-0.273D-02-0.769D-02-0.132D-03 Coeff: 0.834D-01 0.347D+00 0.581D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.00D-09 MaxDP=5.78D-07 DE=-2.47D-10 OVMax= 9.21D-07 Error on total polarization charges = 0.01292 SCF Done: E(RB3LYP) = -3298.68912821 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0283 KE= 3.207783185333D+03 PE=-2.287262908611D+04 EE= 8.814323328256D+03 Leave Link 502 at Sun Jan 5 00:26:19 2025, MaxMem= 4026531840 cpu: 1545.3 elap: 69.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:26:19 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= 42778 NPrTT= 267116 LenC2= 26775 LenP2D= 82252. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 309 Leave Link 701 at Sun Jan 5 00:26:22 2025, MaxMem= 4026531840 cpu: 71.5 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:26:22 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:26:35 2025, MaxMem= 4026531840 cpu: 299.5 elap: 12.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.79410772D+00-9.38519670D+00-2.02908382D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000113536 -0.000102966 -0.000063866 2 6 0.000067685 0.000036903 0.000011230 3 6 0.000176335 0.000017271 0.000288536 4 8 -0.000162313 0.000091610 0.000051150 5 6 -0.000281724 -0.000001609 -0.000024805 6 16 -0.000080577 -0.000035703 -0.000011611 7 1 -0.000038788 -0.000002752 -0.000027843 8 1 0.000025223 0.000041801 -0.000035134 9 1 0.000008837 -0.000001154 -0.000022029 10 1 0.000029852 0.000012539 0.000012635 11 7 0.000364572 -0.000200659 -0.000030564 12 6 -0.000233517 -0.000336953 -0.000027215 13 6 -0.000226853 -0.000107511 0.000203105 14 8 0.000081382 0.000009561 -0.000059731 15 6 0.000096897 0.000002790 0.000221480 16 16 0.000098754 0.000151909 -0.000212121 17 1 -0.000032154 0.000065520 0.000000989 18 1 -0.000024157 0.000061223 -0.000001431 19 1 -0.000028882 -0.000004944 -0.000045992 20 1 -0.000028481 0.000029025 -0.000055401 21 7 0.000041905 -0.000038366 0.000022566 22 6 -0.000149466 -0.000015460 0.000040296 23 6 0.000233917 0.000115104 -0.000024544 24 8 -0.000035819 0.000006602 -0.000024200 25 6 0.000045454 -0.000003493 0.000043473 26 6 0.000093523 0.000031052 -0.000038489 27 7 -0.000008360 -0.000004685 0.000024131 28 6 -0.000011548 -0.000032704 0.000035982 29 6 -0.000001512 0.000017962 0.000035237 30 7 -0.000081865 0.000064764 -0.000010617 31 1 -0.000003506 0.000023391 0.000002781 32 1 -0.000016728 -0.000021779 -0.000004616 33 1 0.000027660 0.000008276 -0.000026380 34 1 -0.000020472 -0.000014120 -0.000018113 35 1 -0.000018118 0.000007267 -0.000015812 36 1 0.000005697 0.000030082 -0.000002296 37 1 -0.000014922 0.000003802 -0.000015069 38 7 0.000001076 0.000085551 0.000053121 39 6 -0.000021935 0.000239569 0.000202677 40 6 -0.000038928 -0.000125648 0.000059018 41 8 0.000003363 0.000056079 -0.000033974 42 6 0.000137563 -0.000231018 -0.000223832 43 6 -0.000052092 0.000107499 0.000002499 44 7 0.000032770 -0.000044909 0.000010196 45 6 0.000038008 -0.000057881 0.000027795 46 6 -0.000065777 -0.000019868 -0.000028857 47 7 0.000048715 0.000089471 0.000192852 48 1 -0.000088415 -0.000013691 -0.000029779 49 1 -0.000002623 -0.000020526 -0.000065895 50 1 -0.000031281 0.000029588 0.000026813 51 1 -0.000008368 0.000034578 0.000017293 52 1 -0.000016614 0.000007941 0.000030516 53 1 -0.000046756 0.000003319 0.000018762 54 1 0.000003433 0.000001128 0.000008509 55 30 0.000109049 -0.000209990 -0.000032465 56 6 -0.000103686 0.000063152 0.000019897 57 8 0.000007313 -0.000019098 -0.000025202 58 6 0.000045594 0.000010941 0.000014748 59 1 -0.000005457 0.000002724 -0.000001708 60 1 0.000004293 0.000000973 -0.000002614 61 1 -0.000019034 0.000002869 0.000001068 62 7 -0.000027407 0.000024129 -0.000150966 63 1 0.000008448 -0.000023160 0.000008612 64 1 -0.000045448 -0.000018341 0.000036204 65 6 -0.000056342 0.000396614 0.000007178 66 8 0.000022960 -0.000111033 -0.000033402 67 6 -0.000003758 -0.000035561 0.000028856 68 1 0.000011519 -0.000008000 -0.000009985 69 1 -0.000010923 0.000001984 -0.000011075 70 1 -0.000005270 -0.000000165 0.000002101 71 7 0.000094039 0.000051457 -0.000204427 72 1 0.000075931 0.000008221 -0.000008392 73 1 0.000005576 -0.000003013 0.000025902 74 6 0.000006719 -0.000057703 -0.000021166 75 8 -0.000023099 0.000029796 -0.000023268 76 6 -0.000001610 -0.000011175 -0.000028671 77 1 -0.000003673 0.000011331 0.000012713 78 1 -0.000003954 -0.000006801 -0.000012585 79 1 0.000025763 0.000010491 0.000011966 80 7 -0.000028193 -0.000013693 -0.000012177 81 1 -0.000015923 -0.000014417 0.000004074 82 1 0.000003899 -0.000033213 0.000005712 83 6 0.000017551 -0.000055459 -0.000080210 84 8 -0.000001706 -0.000030227 -0.000035575 85 6 0.000054148 0.000008295 0.000008731 86 1 0.000011138 -0.000029138 0.000024355 87 1 -0.000047116 -0.000021942 0.000025907 88 1 -0.000027421 -0.000001242 -0.000004397 89 7 0.000034085 0.000039188 -0.000026316 90 1 -0.000005252 -0.000007754 0.000017390 91 1 -0.000006359 0.000004180 0.000005762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396614 RMS 0.000080275 Leave Link 716 at Sun Jan 5 00:26:35 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 0.001063231 RMS 0.000106623 Search for a local minimum. Step number 49 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10662D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 DE= -8.71D-06 DEPred=-7.47D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 8.95D-02 DXNew= 1.1174D+00 2.6855D-01 Trust test= 1.17D+00 RLast= 8.95D-02 DXMaxT set to 6.64D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 ITU= 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 ITU= -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00034 0.00118 0.00268 0.00309 0.00349 Eigenvalues --- 0.00405 0.00435 0.00461 0.00487 0.00489 Eigenvalues --- 0.00507 0.00554 0.00610 0.00660 0.00668 Eigenvalues --- 0.00706 0.00767 0.00780 0.00904 0.01110 Eigenvalues --- 0.01191 0.01318 0.01363 0.01382 0.01417 Eigenvalues --- 0.01428 0.01446 0.01511 0.01536 0.01566 Eigenvalues --- 0.01688 0.01841 0.01897 0.02021 0.02088 Eigenvalues --- 0.02106 0.02121 0.02179 0.02188 0.02232 Eigenvalues --- 0.02272 0.02317 0.02350 0.02383 0.02389 Eigenvalues --- 0.02404 0.02444 0.02485 0.02519 0.02529 Eigenvalues --- 0.02551 0.02568 0.02629 0.02926 0.02946 Eigenvalues --- 0.03173 0.03317 0.03594 0.03859 0.04099 Eigenvalues --- 0.04124 0.04435 0.04592 0.04624 0.04785 Eigenvalues --- 0.04996 0.05091 0.05215 0.05331 0.05382 Eigenvalues --- 0.05501 0.05558 0.05926 0.05969 0.06120 Eigenvalues --- 0.06344 0.06479 0.06581 0.06703 0.06910 Eigenvalues --- 0.06922 0.06946 0.06950 0.07009 0.07251 Eigenvalues --- 0.07480 0.07574 0.07587 0.07594 0.07698 Eigenvalues --- 0.09355 0.09560 0.09689 0.10456 0.11117 Eigenvalues --- 0.11422 0.11582 0.11946 0.12306 0.12970 Eigenvalues --- 0.13063 0.13441 0.14078 0.14771 0.14860 Eigenvalues --- 0.15166 0.15513 0.15533 0.15697 0.15891 Eigenvalues --- 0.15922 0.15926 0.15972 0.15983 0.15984 Eigenvalues --- 0.15992 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16011 0.16019 0.16028 0.16037 0.16053 Eigenvalues --- 0.16080 0.16089 0.16171 0.16286 0.16440 Eigenvalues --- 0.17017 0.17442 0.17630 0.18118 0.18274 Eigenvalues --- 0.19010 0.19443 0.20284 0.20894 0.21461 Eigenvalues --- 0.21791 0.22001 0.22062 0.22157 0.22222 Eigenvalues --- 0.22762 0.22845 0.23475 0.23513 0.23689 Eigenvalues --- 0.23845 0.24133 0.24664 0.24703 0.24917 Eigenvalues --- 0.24965 0.24983 0.25006 0.25033 0.25056 Eigenvalues --- 0.25132 0.25169 0.25321 0.25449 0.25607 Eigenvalues --- 0.25806 0.26011 0.26797 0.27950 0.28960 Eigenvalues --- 0.29189 0.29302 0.29401 0.29684 0.29939 Eigenvalues --- 0.30417 0.31211 0.31499 0.31533 0.31562 Eigenvalues --- 0.31612 0.31991 0.32241 0.33178 0.33367 Eigenvalues --- 0.33446 0.34642 0.34732 0.34768 0.34799 Eigenvalues --- 0.34809 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34816 0.34837 0.34940 0.35287 Eigenvalues --- 0.35842 0.35933 0.35936 0.35994 0.36005 Eigenvalues --- 0.36021 0.36030 0.36046 0.36084 0.36096 Eigenvalues --- 0.36112 0.36125 0.36143 0.36188 0.36450 Eigenvalues --- 0.36468 0.37504 0.40435 0.41843 0.43548 Eigenvalues --- 0.44924 0.45781 0.45961 0.45968 0.45973 Eigenvalues --- 0.45976 0.45979 0.46010 0.46022 0.46367 Eigenvalues --- 0.47891 0.48231 0.50804 0.51245 0.51323 Eigenvalues --- 0.51380 0.51504 0.51661 0.53661 0.54076 Eigenvalues --- 0.54168 0.54694 0.55055 0.55429 0.55917 Eigenvalues --- 0.56163 0.56457 0.57840 0.58324 0.58699 Eigenvalues --- 0.62061 0.73645 0.91512 0.91588 0.91653 Eigenvalues --- 0.93080 0.97091 0.97473 0.97618 0.98108 Eigenvalues --- 2.21809 2.93228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.92091835D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -8.71D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8190550720D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.24D-06 Info= 0 Equed=N FErr= 1.23D-11 BErr= 9.99D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.77712 0.02536 -0.62252 -0.19652 -0.20938 RFO-DIIS coefs: 0.12771 0.18195 0.01781 -0.01824 -0.08330 Iteration 1 RMS(Cart)= 0.02706694 RMS(Int)= 0.00012117 Iteration 2 RMS(Cart)= 0.00046442 RMS(Int)= 0.00000979 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000979 ITry= 1 IFail=0 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 6.64D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75556 -0.00003 0.00029 -0.00015 0.00014 2.75569 R2 1.91138 -0.00002 0.00004 -0.00001 0.00002 1.91141 R3 2.57523 -0.00009 -0.00015 -0.00001 -0.00017 2.57507 R4 2.89574 0.00007 0.00023 -0.00022 0.00001 2.89575 R5 2.91864 0.00003 -0.00059 0.00062 0.00003 2.91868 R6 2.06397 0.00002 0.00018 -0.00004 0.00013 2.06411 R7 2.35217 0.00011 0.00019 -0.00010 0.00010 2.35226 R8 2.53035 0.00010 -0.00029 0.00020 -0.00009 2.53025 R9 3.49930 -0.00007 -0.00004 -0.00012 -0.00015 3.49914 R10 2.06671 0.00000 -0.00014 0.00008 -0.00006 2.06665 R11 2.06645 0.00001 -0.00005 0.00001 -0.00003 2.06642 R12 4.41204 -0.00026 0.00141 -0.00049 0.00092 4.41296 R13 2.76126 0.00025 -0.00014 0.00026 0.00011 2.76137 R14 1.92220 -0.00004 -0.00009 0.00007 -0.00001 1.92218 R15 2.57054 0.00025 -0.00024 0.00038 0.00014 2.57068 R16 2.91805 -0.00001 -0.00001 0.00001 -0.00000 2.91805 R17 2.91401 -0.00022 0.00006 -0.00034 -0.00029 2.91373 R18 2.06047 0.00005 -0.00003 0.00006 0.00002 2.06050 R19 2.32783 -0.00008 0.00018 -0.00019 -0.00001 2.32782 R20 2.56138 0.00018 0.00023 0.00015 0.00038 2.56177 R21 3.50035 -0.00007 -0.00041 -0.00014 -0.00055 3.49980 R22 2.06860 0.00005 -0.00001 0.00009 0.00008 2.06868 R23 2.06317 -0.00000 -0.00014 0.00005 -0.00009 2.06308 R24 4.40726 -0.00021 0.00097 -0.00090 0.00007 4.40733 R25 2.74881 0.00004 -0.00007 0.00006 -0.00000 2.74881 R26 1.91190 -0.00001 -0.00005 0.00003 -0.00002 1.91188 R27 2.58730 0.00000 -0.00016 0.00008 -0.00008 2.58722 R28 2.91150 -0.00004 -0.00020 0.00002 -0.00018 2.91132 R29 2.93591 -0.00001 -0.00021 0.00029 0.00008 2.93599 R30 2.06767 0.00000 0.00011 -0.00005 0.00006 2.06772 R31 2.33830 0.00003 -0.00003 0.00007 0.00004 2.33835 R32 2.53946 0.00003 0.00006 0.00000 0.00006 2.53952 R33 2.82324 0.00002 0.00009 -0.00001 0.00008 2.82333 R34 2.07336 -0.00001 -0.00001 -0.00002 -0.00003 2.07334 R35 2.06962 0.00001 -0.00002 0.00000 -0.00002 2.06961 R36 2.61716 0.00005 -0.00008 0.00011 0.00004 2.61720 R37 2.59225 -0.00006 0.00019 -0.00011 0.00007 2.59232 R38 2.55255 0.00002 -0.00006 0.00006 -0.00001 2.55254 R39 1.91301 -0.00001 0.00003 -0.00001 0.00002 1.91302 R40 2.61250 -0.00002 -0.00013 -0.00003 -0.00016 2.61234 R41 2.04117 -0.00000 0.00002 -0.00002 0.00001 2.04118 R42 2.50545 0.00000 0.00002 0.00002 0.00004 2.50549 R43 2.04034 -0.00000 0.00003 -0.00001 0.00002 2.04037 R44 4.02834 -0.00008 0.00352 -0.00083 0.00269 4.03102 R45 2.74426 -0.00006 -0.00016 0.00005 -0.00010 2.74416 R46 1.92918 -0.00007 0.00011 -0.00011 0.00000 1.92918 R47 2.58906 -0.00013 0.00011 -0.00019 -0.00008 2.58898 R48 2.91700 0.00003 -0.00020 0.00022 0.00002 2.91703 R49 2.92988 0.00014 -0.00028 0.00030 0.00001 2.92990 R50 2.06968 -0.00002 -0.00001 -0.00002 -0.00003 2.06965 R51 2.32817 0.00003 -0.00002 0.00002 0.00000 2.32817 R52 2.55092 -0.00004 0.00017 -0.00014 0.00003 2.55095 R53 2.82328 0.00007 -0.00003 0.00012 0.00008 2.82337 R54 2.07119 -0.00004 0.00008 -0.00007 0.00001 2.07120 R55 2.06622 -0.00001 0.00013 -0.00010 0.00003 2.06625 R56 2.61756 -0.00009 -0.00008 0.00000 -0.00009 2.61748 R57 2.59173 0.00015 0.00008 -0.00004 0.00004 2.59177 R58 2.55446 -0.00011 -0.00003 -0.00002 -0.00005 2.55440 R59 1.91262 -0.00001 -0.00001 0.00001 0.00000 1.91262 R60 2.61249 0.00014 -0.00016 0.00008 -0.00007 2.61242 R61 2.03906 -0.00001 -0.00003 -0.00002 -0.00005 2.03901 R62 2.50774 0.00001 0.00019 -0.00005 0.00014 2.50788 R63 2.04006 -0.00000 -0.00003 0.00002 -0.00001 2.04004 R64 4.01186 -0.00005 -0.00081 -0.00045 -0.00126 4.01060 R65 2.32958 0.00003 -0.00001 0.00003 0.00003 2.32961 R66 2.86977 0.00004 0.00003 0.00005 0.00008 2.86985 R67 2.06825 -0.00000 -0.00024 -0.00001 -0.00025 2.06801 R68 2.06579 0.00000 0.00001 0.00001 0.00002 2.06581 R69 2.06905 -0.00000 0.00026 -0.00002 0.00025 2.06930 R70 1.90891 0.00001 0.00003 -0.00005 -0.00001 1.90889 R71 1.91409 -0.00001 0.00000 -0.00000 -0.00000 1.91409 R72 2.33233 -0.00008 0.00003 -0.00002 0.00001 2.33234 R73 2.87389 -0.00003 -0.00001 0.00001 -0.00000 2.87389 R74 2.06855 -0.00001 -0.00014 -0.00001 -0.00015 2.06841 R75 2.06632 -0.00000 0.00001 0.00000 0.00001 2.06634 R76 2.06936 0.00000 0.00010 0.00002 0.00012 2.06948 R77 1.92259 0.00003 0.00016 -0.00015 0.00001 1.92259 R78 1.91132 0.00002 0.00002 0.00001 0.00003 1.91135 R79 2.32512 0.00003 -0.00002 0.00006 0.00004 2.32516 R80 2.86522 -0.00000 0.00007 -0.00005 0.00002 2.86524 R81 2.06874 -0.00001 -0.00026 -0.00003 -0.00029 2.06845 R82 2.06546 -0.00000 -0.00002 0.00001 -0.00002 2.06544 R83 2.06816 0.00001 0.00029 0.00001 0.00030 2.06846 R84 1.90984 0.00000 -0.00003 0.00002 -0.00001 1.90983 R85 1.91151 -0.00001 0.00004 -0.00004 0.00000 1.91151 R86 2.32896 -0.00002 -0.00001 -0.00003 -0.00003 2.32893 R87 2.86904 0.00005 0.00002 0.00012 0.00014 2.86918 R88 2.07136 0.00002 0.00006 0.00005 0.00011 2.07147 R89 2.06392 -0.00003 0.00011 -0.00004 0.00007 2.06398 R90 2.06726 -0.00001 -0.00011 -0.00002 -0.00013 2.06713 R91 1.90798 0.00001 0.00001 -0.00001 0.00000 1.90799 R92 1.91017 -0.00000 -0.00002 0.00001 -0.00000 1.91016 A1 2.04577 -0.00007 -0.00107 0.00006 -0.00101 2.04476 A2 2.14039 0.00007 0.00011 0.00013 0.00024 2.14063 A3 2.09532 0.00000 0.00074 -0.00018 0.00056 2.09588 A4 1.86866 0.00009 -0.00101 0.00034 -0.00066 1.86800 A5 1.94006 0.00006 -0.00020 -0.00005 -0.00025 1.93981 A6 1.86547 -0.00007 0.00041 -0.00003 0.00038 1.86585 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0.00004 -0.00020 0.00060 0.00041 2.95926 D124 3.13246 0.00000 -0.00044 0.00023 -0.00021 3.13225 D125 -0.18906 0.00005 -0.00060 0.00098 0.00037 -0.18869 D126 -0.72637 -0.00014 -0.01303 0.00178 -0.01125 -0.73762 D127 -3.10251 0.00041 -0.01404 0.00249 -0.01154 -3.11406 D128 1.16767 0.00019 -0.01189 0.00182 -0.01006 1.15761 D129 2.63329 -0.00020 -0.01236 0.00086 -0.01150 2.62179 D130 0.25715 0.00035 -0.01336 0.00157 -0.01179 0.24536 D131 -1.75585 0.00013 -0.01121 0.00090 -0.01031 -1.76616 D132 1.48903 -0.00003 -0.00118 0.00065 -0.00053 1.48850 D133 -0.68395 0.00001 -0.00095 0.00068 -0.00027 -0.68422 D134 -2.76610 -0.00006 -0.00091 0.00049 -0.00042 -2.76652 D135 -1.94988 0.00004 0.00100 0.00081 0.00181 -1.94807 D136 2.16033 0.00008 0.00124 0.00083 0.00207 2.16240 D137 0.07818 0.00001 0.00128 0.00065 0.00192 0.08010 D138 0.13444 -0.00004 -0.00204 0.00026 -0.00178 0.13266 D139 -3.03756 -0.00007 -0.00254 0.00004 -0.00250 -3.04005 D140 2.97884 0.00002 0.00017 0.00037 0.00054 2.97938 D141 -0.19315 -0.00000 -0.00032 0.00015 -0.00017 -0.19333 D142 -3.01794 -0.00006 -0.00056 -0.00098 -0.00154 -3.01948 D143 0.13950 -0.00005 -0.00101 -0.00057 -0.00158 0.13792 D144 -0.81882 0.00006 -0.00083 -0.00092 -0.00176 -0.82057 D145 2.33863 0.00007 -0.00128 -0.00052 -0.00180 2.33683 D146 1.23431 -0.00003 -0.00094 -0.00105 -0.00199 1.23232 D147 -1.89143 -0.00002 -0.00139 -0.00064 -0.00203 -1.89347 D148 -1.03332 -0.00013 -0.00081 -0.00089 -0.00170 -1.03501 D149 1.07653 -0.00005 -0.00080 -0.00089 -0.00169 1.07484 D150 3.08939 -0.00004 -0.00115 -0.00059 -0.00174 3.08765 D151 3.02626 -0.00007 -0.00064 -0.00090 -0.00154 3.02472 D152 -1.14708 0.00001 -0.00064 -0.00089 -0.00153 -1.14861 D153 0.86578 0.00003 -0.00098 -0.00059 -0.00158 0.86420 D154 1.01383 -0.00003 -0.00063 -0.00061 -0.00124 1.01259 D155 3.12368 0.00006 -0.00063 -0.00061 -0.00123 3.12245 D156 -1.14665 0.00007 -0.00097 -0.00031 -0.00128 -1.14793 D157 -0.01670 -0.00000 0.00200 -0.00041 0.00159 -0.01511 D158 3.10905 -0.00001 -0.00108 -0.00048 -0.00156 3.10748 D159 3.14132 0.00001 0.00154 0.00001 0.00155 -3.14032 D160 -0.01612 -0.00000 -0.00154 -0.00006 -0.00160 -0.01773 D161 -1.53004 0.00014 -0.00481 -0.00076 -0.00557 -1.53561 D162 1.57850 0.00015 -0.00432 -0.00098 -0.00529 1.57320 D163 2.63918 0.00004 -0.00496 -0.00049 -0.00546 2.63372 D164 -0.53547 0.00006 -0.00447 -0.00071 -0.00518 -0.54065 D165 0.59693 0.00002 -0.00454 -0.00096 -0.00550 0.59143 D166 -2.57772 0.00003 -0.00405 -0.00117 -0.00522 -2.58294 D167 3.11976 0.00002 0.00062 -0.00044 0.00018 3.11994 D168 -0.03700 0.00003 0.00076 -0.00006 0.00071 -0.03629 D169 0.00402 0.00000 0.00025 -0.00027 -0.00003 0.00399 D170 3.13044 0.00002 0.00039 0.00011 0.00050 3.13094 D171 -3.11635 -0.00004 -0.00061 0.00038 -0.00024 -3.11659 D172 0.00703 -0.00001 0.00056 -0.00065 -0.00009 0.00694 D173 -0.00298 -0.00004 -0.00019 0.00019 0.00001 -0.00297 D174 3.12041 0.00000 0.00099 -0.00084 0.00015 3.12056 D175 -0.00372 0.00003 -0.00022 0.00027 0.00005 -0.00367 D176 3.13343 -0.00001 0.00033 0.00016 0.00049 3.13392 D177 -3.13030 0.00002 -0.00036 -0.00011 -0.00048 -3.13078 D178 0.00685 -0.00002 0.00019 -0.00023 -0.00003 0.00682 D179 0.00083 0.00006 0.00006 -0.00004 0.00002 0.00085 D180 -3.13056 0.00008 0.00197 -0.00050 0.00149 -3.12907 D181 -3.12384 0.00002 -0.00104 0.00093 -0.00011 -3.12396 D182 0.02795 0.00005 0.00087 0.00047 0.00136 0.02931 D183 0.00178 -0.00006 0.00010 -0.00014 -0.00004 0.00174 D184 3.13314 -0.00008 -0.00182 0.00031 -0.00148 3.13165 D185 -3.13524 -0.00001 -0.00047 -0.00003 -0.00050 -3.13574 D186 -0.00388 -0.00003 -0.00239 0.00043 -0.00194 -0.00583 D187 1.74541 0.00031 0.00622 0.00043 0.00665 1.75207 D188 -2.17512 -0.00020 0.00467 0.00130 0.00597 -2.16915 D189 -0.24663 0.00001 0.01009 -0.00000 0.01008 -0.23655 D190 -1.38392 0.00034 0.00852 -0.00012 0.00840 -1.37552 D191 0.97873 -0.00017 0.00697 0.00075 0.00772 0.98645 D192 2.90722 0.00003 0.01238 -0.00055 0.01183 2.91905 D193 -2.16311 -0.00000 -0.02496 -0.00013 -0.02509 -2.18819 D194 -0.04021 -0.00000 -0.02404 -0.00010 -0.02414 -0.06435 D195 2.08098 -0.00001 -0.02503 -0.00016 -0.02519 2.05580 D196 0.97569 -0.00000 -0.02337 0.00006 -0.02331 0.95238 D197 3.09858 0.00000 -0.02245 0.00009 -0.02236 3.07622 D198 -1.06341 -0.00001 -0.02344 0.00003 -0.02341 -1.08682 D199 -2.16903 0.00000 -0.01358 0.00105 -0.01253 -2.18156 D200 -0.04636 0.00001 -0.01317 0.00111 -0.01206 -0.05842 D201 2.07490 -0.00001 -0.01362 0.00102 -0.01260 2.06230 D202 0.97896 0.00002 -0.01293 0.00086 -0.01206 0.96689 D203 3.10163 0.00002 -0.01251 0.00092 -0.01159 3.09004 D204 -1.06030 0.00001 -0.01296 0.00083 -0.01213 -1.07243 D205 -2.07817 -0.00002 -0.02770 -0.00150 -0.02920 -2.10737 D206 0.04315 -0.00002 -0.02640 -0.00155 -0.02795 0.01520 D207 2.16533 -0.00003 -0.02753 -0.00156 -0.02909 2.13624 D208 1.04849 -0.00001 -0.02535 -0.00134 -0.02669 1.02179 D209 -3.11338 -0.00001 -0.02405 -0.00140 -0.02545 -3.13882 D210 -0.99119 -0.00002 -0.02518 -0.00141 -0.02659 -1.01778 D211 -1.87405 0.00002 0.01063 -0.00007 0.01056 -1.86348 D212 0.24203 -0.00001 0.00958 -0.00011 0.00947 0.25149 D213 2.37153 0.00003 0.01031 -0.00004 0.01027 2.38180 D214 1.23736 -0.00001 0.01014 -0.00029 0.00985 1.24721 D215 -2.92975 -0.00003 0.00909 -0.00034 0.00875 -2.92099 D216 -0.80025 -0.00000 0.00982 -0.00026 0.00956 -0.79069 Item Value Threshold Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.132764 0.001800 NO RMS Displacement 0.027173 0.001200 NO Predicted change in Energy=-8.928463D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:26:35 2025, MaxMem= 4026531840 cpu: 2.8 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.238020 5.153743 -0.636011 2 6 0 1.993862 5.088559 -1.393848 3 6 0 1.497527 6.528023 -1.566302 4 8 0 1.369301 7.266817 -0.572732 5 6 0 0.947433 4.211068 -0.672414 6 16 0 -0.569843 3.934302 -1.697082 7 1 0 3.283859 5.824887 0.119331 8 1 0 2.233699 4.639294 -2.360135 9 1 0 1.424902 3.250986 -0.457278 10 1 0 0.685308 4.678069 0.280973 11 7 0 -0.709526 9.041652 0.659844 12 6 0 -1.447039 8.044938 1.433083 13 6 0 -0.604629 7.504152 2.608811 14 8 0 -1.011965 7.573335 3.769283 15 6 0 -1.951183 6.949177 0.472597 16 16 0 -2.836780 5.552023 1.305446 17 1 0 0.021918 8.700303 0.040880 18 1 0 -2.288652 8.563237 1.893467 19 1 0 -2.622559 7.429740 -0.246209 20 1 0 -1.107514 6.544964 -0.090183 21 7 0 -2.972189 -3.826156 1.875206 22 6 0 -3.269069 -2.408920 1.736685 23 6 0 -4.159552 -2.097139 0.518776 24 8 0 -4.894206 -1.101548 0.534261 25 6 0 -1.932144 -1.619254 1.682712 26 6 0 -2.083576 -0.133863 1.629424 27 7 0 -2.552057 0.632883 2.683341 28 6 0 -1.837724 0.765556 0.623226 29 6 0 -2.586759 1.925690 2.293522 30 7 0 -2.160686 2.042318 1.043429 31 1 0 -2.009131 -4.131420 1.821153 32 1 0 -3.853636 -2.085160 2.603123 33 1 0 -1.350245 -1.906840 2.567276 34 1 0 -1.359638 -1.935389 0.804228 35 1 0 -2.816663 0.295543 3.600398 36 1 0 -1.457114 0.577326 -0.369959 37 1 0 -2.913000 2.736231 2.927854 38 7 0 -7.356523 0.342313 -0.266305 39 6 0 -7.739046 0.583643 -1.646221 40 6 0 -8.679265 -0.486156 -2.241445 41 8 0 -8.970726 -0.463045 -3.438264 42 6 0 -6.502885 0.739245 -2.569010 43 6 0 -5.593178 1.859743 -2.182826 44 7 0 -5.731884 3.166289 -2.621259 45 6 0 -4.509077 1.886222 -1.343153 46 6 0 -4.759212 3.917385 -2.058285 47 7 0 -3.996577 3.168172 -1.271965 48 1 0 -6.559055 -0.269203 -0.086609 49 1 0 -8.312468 1.516738 -1.644077 50 1 0 -5.928057 -0.193684 -2.546593 51 1 0 -6.866969 0.861571 -3.592745 52 1 0 -6.433378 3.507140 -3.266320 53 1 0 -4.084014 1.068769 -0.781608 54 1 0 -4.637709 4.974415 -2.240878 55 30 0 -2.312657 3.805075 -0.148133 56 6 0 4.281247 4.306504 -0.861234 57 8 0 4.254976 3.444588 -1.742226 58 6 0 5.484713 4.493770 0.045922 59 1 0 6.374797 4.639435 -0.573849 60 1 0 5.387063 5.337569 0.734040 61 1 0 5.635766 3.578412 0.627630 62 7 0 1.249783 6.946950 -2.813665 63 1 0 1.303309 6.322592 -3.605941 64 1 0 0.882160 7.878633 -2.964555 65 6 0 -0.974439 10.374852 0.714017 66 8 0 -1.849940 10.863796 1.433558 67 6 0 -0.114181 11.242007 -0.191976 68 1 0 0.369291 12.015740 0.412706 69 1 0 0.653041 10.681303 -0.732932 70 1 0 -0.760010 11.748786 -0.916802 71 7 0 0.592567 6.960541 2.278755 72 1 0 0.962573 6.978567 1.331202 73 1 0 1.197766 6.648613 3.026720 74 6 0 -3.925789 -4.696528 2.330754 75 8 0 -5.086046 -4.331339 2.516176 76 6 0 -3.468277 -6.121834 2.571816 77 1 0 -4.059956 -6.795563 1.944035 78 1 0 -2.407431 -6.281068 2.362383 79 1 0 -3.668719 -6.384029 3.615456 80 7 0 -4.037499 -2.916989 -0.539003 81 1 0 -3.488993 -3.763946 -0.482454 82 1 0 -4.607550 -2.763001 -1.360294 83 6 0 -7.792681 1.151578 0.749490 84 8 0 -8.632967 2.037146 0.580556 85 6 0 -7.198721 0.854899 2.114938 86 1 0 -7.962511 0.375691 2.738303 87 1 0 -6.322370 0.205005 2.064171 88 1 0 -6.930862 1.800758 2.594703 89 7 0 -9.154962 -1.404046 -1.373443 90 1 0 -8.891461 -1.386681 -0.398925 91 1 0 -9.798756 -2.111354 -1.700539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0686515 0.0267952 0.0231462 Leave Link 202 at Sun Jan 5 00:26:35 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7552.8407131463 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6836 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.71D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 470 GePol: Fraction of low-weight points (<1% of avg) = 6.88% GePol: Cavity surface area = 861.711 Ang**2 GePol: Cavity volume = 968.008 Ang**3 Leave Link 301 at Sun Jan 5 00:26:35 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26776 LenP2D= 82252. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:26:36 2025, MaxMem= 4026531840 cpu: 22.0 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:26:36 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.003966 0.005823 -0.008176 Rot= 1.000000 0.000041 -0.000059 -0.000233 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39246262292 Leave Link 401 at Sun Jan 5 00:26:39 2025, MaxMem= 4026531840 cpu: 67.0 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 140192688. Iteration 1 A*A^-1 deviation from unit magnitude is 2.00D-14 for 2564. Iteration 1 A*A^-1 deviation from orthogonality is 6.06D-15 for 4234 2565. Iteration 1 A^-1*A deviation from unit magnitude is 1.80D-14 for 2564. Iteration 1 A^-1*A deviation from orthogonality is 4.97D-15 for 4919 1416. E= -3298.68704038627 DIIS: error= 6.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68704038627 IErMin= 1 ErrMin= 6.53D-04 ErrMax= 6.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 1.14D-03 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= 0.762 Goal= None Shift= 0.000 RMSDP=6.70D-05 MaxDP=3.19D-03 OVMax= 6.76D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.70D-05 CP: 1.00D+00 E= -3298.68911700307 Delta-E= -0.002076616795 Rises=F Damp=F DIIS: error= 7.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68911700307 IErMin= 2 ErrMin= 7.36D-05 ErrMax= 7.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 1.14D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.726D-01 0.107D+01 Coeff: -0.726D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=5.23D-04 DE=-2.08D-03 OVMax= 9.80D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.21D-06 CP: 1.00D+00 1.09D+00 E= -3298.68913761083 Delta-E= -0.000020607758 Rises=F Damp=F DIIS: error= 9.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68913761083 IErMin= 2 ErrMin= 7.36D-05 ErrMax= 9.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-06 BMatP= 1.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-01 0.502D+00 0.535D+00 Coeff: -0.374D-01 0.502D+00 0.535D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=4.43D-04 DE=-2.06D-05 OVMax= 8.37D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.30D-06 CP: 1.00D+00 1.10D+00 6.75D-01 E= -3298.68914163535 Delta-E= -0.000004024520 Rises=F Damp=F DIIS: error= 5.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68914163535 IErMin= 4 ErrMin= 5.53D-05 ErrMax= 5.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-06 BMatP= 6.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.132D+00 0.352D+00 0.527D+00 Coeff: -0.107D-01 0.132D+00 0.352D+00 0.527D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=2.16D-04 DE=-4.02D-06 OVMax= 3.50D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 1.10D+00 7.26D-01 7.16D-01 E= -3298.68914300654 Delta-E= -0.000001371196 Rises=F Damp=F DIIS: error= 9.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68914300654 IErMin= 5 ErrMin= 9.17D-06 ErrMax= 9.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-08 BMatP= 1.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02 0.116D-01 0.121D+00 0.260D+00 0.609D+00 Coeff: -0.149D-02 0.116D-01 0.121D+00 0.260D+00 0.609D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.44D-07 MaxDP=6.97D-05 DE=-1.37D-06 OVMax= 6.36D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.64D-07 CP: 1.00D+00 1.10D+00 7.54D-01 7.52D-01 7.59D-01 E= -3298.68914308880 Delta-E= -0.000000082257 Rises=F Damp=F DIIS: error= 2.90D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68914308880 IErMin= 6 ErrMin= 2.90D-06 ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 9.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.627D-03-0.124D-01 0.203D-01 0.748D-01 0.335D+00 0.581D+00 Coeff: 0.627D-03-0.124D-01 0.203D-01 0.748D-01 0.335D+00 0.581D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=1.62D-05 DE=-8.23D-08 OVMax= 1.81D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.10D+00 7.60D-01 7.61D-01 7.94D-01 CP: 6.86D-01 E= -3298.68914310238 Delta-E= -0.000000013581 Rises=F Damp=F DIIS: error= 6.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68914310238 IErMin= 7 ErrMin= 6.93D-07 ErrMax= 6.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-03-0.717D-02 0.153D-02 0.192D-01 0.125D+00 0.297D+00 Coeff-Com: 0.563D+00 Coeff: 0.426D-03-0.717D-02 0.153D-02 0.192D-01 0.125D+00 0.297D+00 Coeff: 0.563D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.31D-08 MaxDP=5.37D-06 DE=-1.36D-08 OVMax= 7.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.21D-08 CP: 1.00D+00 1.10D+00 7.60D-01 7.66D-01 8.05D-01 CP: 6.96D-01 8.28D-01 E= -3298.68914310310 Delta-E= -0.000000000720 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68914310310 IErMin= 8 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03-0.195D-02-0.174D-02-0.340D-04 0.180D-01 0.734D-01 Coeff-Com: 0.299D+00 0.613D+00 Coeff: 0.133D-03-0.195D-02-0.174D-02-0.340D-04 0.180D-01 0.734D-01 Coeff: 0.299D+00 0.613D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=1.92D-06 DE=-7.20D-10 OVMax= 2.89D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.10D+00 7.60D-01 7.66D-01 8.11D-01 CP: 7.21D-01 8.88D-01 8.16D-01 E= -3298.68914310314 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68914310314 IErMin= 9 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-04-0.123D-03-0.127D-02-0.282D-02-0.768D-02 0.918D-04 Coeff-Com: 0.937D-01 0.359D+00 0.559D+00 Coeff: 0.186D-04-0.123D-03-0.127D-02-0.282D-02-0.768D-02 0.918D-04 Coeff: 0.937D-01 0.359D+00 0.559D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.74D-09 MaxDP=7.92D-07 DE=-4.00D-11 OVMax= 9.38D-07 Error on total polarization charges = 0.01289 SCF Done: E(RB3LYP) = -3298.68914310 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0283 KE= 3.207782533847D+03 PE=-2.287464748499D+04 EE= 8.815335094895D+03 Leave Link 502 at Sun Jan 5 00:27:48 2025, MaxMem= 4026531840 cpu: 1546.8 elap: 69.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:27:48 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= 42778 NPrTT= 267116 LenC2= 26776 LenP2D= 82252. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 313 Leave Link 701 at Sun Jan 5 00:27:51 2025, MaxMem= 4026531840 cpu: 71.0 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:27:51 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:28:04 2025, MaxMem= 4026531840 cpu: 300.2 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.86604793D+00-9.37671133D+00-1.97020535D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000020660 -0.000074993 -0.000037713 2 6 0.000173112 0.000099184 -0.000029669 3 6 0.000081723 -0.000029612 0.000308045 4 8 -0.000146490 0.000071953 0.000049320 5 6 -0.000292602 -0.000007089 0.000029645 6 16 -0.000102660 -0.000038807 -0.000121923 7 1 0.000005428 -0.000009249 -0.000010349 8 1 -0.000002664 0.000020005 -0.000023459 9 1 0.000017828 -0.000010355 -0.000014929 10 1 0.000039704 -0.000001302 0.000015710 11 7 0.000282125 -0.000163901 -0.000077147 12 6 -0.000157525 -0.000247700 0.000021538 13 6 -0.000174777 -0.000078576 0.000288746 14 8 0.000078173 -0.000013579 -0.000137149 15 6 0.000054960 0.000051766 0.000230613 16 16 0.000095964 0.000047705 -0.000268444 17 1 -0.000003158 0.000047899 -0.000025894 18 1 -0.000020540 0.000053904 -0.000005990 19 1 -0.000026119 -0.000000851 -0.000023184 20 1 -0.000002682 0.000001606 -0.000037035 21 7 0.000021792 -0.000062595 -0.000035239 22 6 -0.000060340 0.000021058 0.000078937 23 6 0.000071362 0.000004703 -0.000007501 24 8 0.000049820 0.000037196 -0.000044381 25 6 0.000060570 0.000028598 0.000038232 26 6 0.000051913 -0.000003566 -0.000047187 27 7 0.000014882 0.000001757 0.000045665 28 6 0.000053561 -0.000035272 0.000041442 29 6 -0.000021887 -0.000007369 0.000016952 30 7 -0.000207900 0.000248984 0.000091329 31 1 0.000008657 0.000019160 0.000029217 32 1 -0.000018332 -0.000035709 -0.000030861 33 1 0.000026148 -0.000004366 -0.000028942 34 1 -0.000025496 -0.000014649 -0.000012001 35 1 -0.000013010 0.000014896 -0.000011553 36 1 0.000004580 0.000027085 -0.000003992 37 1 -0.000020367 -0.000002471 -0.000017445 38 7 -0.000002512 0.000036125 0.000061551 39 6 0.000001090 0.000241456 0.000179630 40 6 -0.000070422 -0.000101876 0.000060599 41 8 0.000004835 0.000034282 -0.000028547 42 6 0.000134226 -0.000218516 -0.000250494 43 6 -0.000037591 0.000073767 0.000052966 44 7 -0.000008345 -0.000017327 -0.000006958 45 6 0.000048128 -0.000054757 0.000034739 46 6 -0.000088471 -0.000079398 0.000003965 47 7 0.000057741 0.000159735 0.000116333 48 1 -0.000082378 0.000007671 -0.000033012 49 1 0.000000001 -0.000016047 -0.000036973 50 1 -0.000034912 0.000020973 0.000023243 51 1 -0.000003931 0.000021298 0.000034639 52 1 -0.000007756 0.000026440 0.000021130 53 1 -0.000032114 -0.000004311 0.000013124 54 1 0.000019168 0.000002158 0.000001002 55 30 0.000195910 -0.000275239 -0.000060491 56 6 -0.000063488 0.000041685 0.000008549 57 8 0.000003646 -0.000017128 -0.000016241 58 6 0.000031292 0.000000948 0.000015210 59 1 -0.000010005 0.000015108 -0.000003394 60 1 0.000004446 0.000005193 -0.000000810 61 1 -0.000019705 0.000000967 -0.000006682 62 7 -0.000021055 0.000028463 -0.000144744 63 1 0.000007731 -0.000007441 0.000015735 64 1 -0.000037661 -0.000016995 0.000027086 65 6 -0.000089351 0.000346259 0.000035393 66 8 0.000038351 -0.000106556 -0.000027575 67 6 -0.000005357 -0.000051048 0.000027205 68 1 0.000021110 -0.000007532 -0.000008609 69 1 -0.000001370 0.000001624 -0.000005512 70 1 -0.000006933 0.000005005 0.000006462 71 7 0.000080130 0.000048586 -0.000217654 72 1 0.000063416 -0.000023131 0.000015469 73 1 0.000011614 -0.000011007 0.000021777 74 6 -0.000020722 -0.000065265 0.000003586 75 8 -0.000017025 0.000033211 -0.000016421 76 6 0.000002959 0.000004387 -0.000025505 77 1 -0.000000898 0.000014961 0.000004662 78 1 0.000002595 -0.000001405 -0.000018613 79 1 0.000025387 0.000008423 0.000005917 80 7 -0.000013945 0.000028513 -0.000030333 81 1 0.000001874 -0.000002948 0.000006004 82 1 -0.000004959 -0.000025882 0.000010427 83 6 0.000016182 -0.000070623 -0.000069982 84 8 -0.000018557 -0.000002209 -0.000024074 85 6 0.000040658 -0.000010619 0.000000494 86 1 0.000002242 -0.000013244 0.000015101 87 1 -0.000046688 -0.000004707 0.000009595 88 1 -0.000013515 0.000001311 -0.000009945 89 7 0.000040016 0.000057173 -0.000042918 90 1 -0.000010447 -0.000007280 0.000011258 91 1 -0.000001046 -0.000008677 0.000009232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346259 RMS 0.000078672 Leave Link 716 at Sun Jan 5 00:28:04 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 0.001280907 RMS 0.000119179 Search for a local minimum. Step number 50 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11918D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 DE= -1.49D-05 DEPred=-8.93D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.1174D+00 3.7780D-01 Trust test= 1.67D+00 RLast= 1.26D-01 DXMaxT set to 6.64D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 ITU= -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 ITU= 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00003 0.00120 0.00265 0.00310 0.00368 Eigenvalues --- 0.00409 0.00431 0.00460 0.00484 0.00496 Eigenvalues --- 0.00509 0.00548 0.00599 0.00660 0.00670 Eigenvalues --- 0.00706 0.00769 0.00789 0.00913 0.01127 Eigenvalues --- 0.01227 0.01305 0.01375 0.01384 0.01416 Eigenvalues --- 0.01430 0.01450 0.01511 0.01536 0.01575 Eigenvalues --- 0.01775 0.01857 0.01888 0.02061 0.02100 Eigenvalues --- 0.02108 0.02135 0.02182 0.02186 0.02237 Eigenvalues --- 0.02273 0.02324 0.02349 0.02381 0.02400 Eigenvalues --- 0.02430 0.02464 0.02485 0.02519 0.02532 Eigenvalues --- 0.02557 0.02574 0.02689 0.02929 0.02978 Eigenvalues --- 0.03168 0.03324 0.03613 0.03816 0.04104 Eigenvalues --- 0.04125 0.04429 0.04610 0.04631 0.04793 Eigenvalues --- 0.04933 0.05096 0.05240 0.05288 0.05383 Eigenvalues --- 0.05491 0.05591 0.05925 0.05969 0.06119 Eigenvalues --- 0.06341 0.06515 0.06574 0.06740 0.06905 Eigenvalues --- 0.06927 0.06947 0.06950 0.07014 0.07256 Eigenvalues --- 0.07567 0.07587 0.07594 0.07630 0.08541 Eigenvalues --- 0.09300 0.09562 0.09691 0.10493 0.11170 Eigenvalues --- 0.11454 0.11609 0.12083 0.12305 0.12986 Eigenvalues --- 0.13111 0.13633 0.14100 0.14761 0.14875 Eigenvalues --- 0.15045 0.15512 0.15678 0.15828 0.15916 Eigenvalues --- 0.15924 0.15943 0.15973 0.15980 0.15983 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16008 Eigenvalues --- 0.16016 0.16019 0.16026 0.16033 0.16048 Eigenvalues --- 0.16080 0.16151 0.16170 0.16256 0.16631 Eigenvalues --- 0.17152 0.17470 0.17614 0.18181 0.18742 Eigenvalues --- 0.19290 0.19726 0.20676 0.21157 0.21730 Eigenvalues --- 0.21825 0.22060 0.22126 0.22175 0.22518 Eigenvalues --- 0.22808 0.22924 0.23479 0.23589 0.23740 Eigenvalues --- 0.23839 0.24138 0.24679 0.24761 0.24953 Eigenvalues --- 0.24972 0.24998 0.25019 0.25036 0.25061 Eigenvalues --- 0.25125 0.25195 0.25412 0.25475 0.25629 Eigenvalues --- 0.25789 0.26480 0.27264 0.27917 0.29019 Eigenvalues --- 0.29184 0.29300 0.29409 0.29643 0.30250 Eigenvalues --- 0.30585 0.31187 0.31471 0.31553 0.31585 Eigenvalues --- 0.31642 0.32013 0.32209 0.33345 0.33391 Eigenvalues --- 0.33455 0.34299 0.34743 0.34755 0.34798 Eigenvalues --- 0.34808 0.34810 0.34811 0.34813 0.34813 Eigenvalues --- 0.34814 0.34816 0.34826 0.34846 0.35547 Eigenvalues --- 0.35835 0.35932 0.35976 0.35995 0.36011 Eigenvalues --- 0.36024 0.36031 0.36054 0.36075 0.36096 Eigenvalues --- 0.36113 0.36125 0.36132 0.36168 0.36451 Eigenvalues --- 0.36616 0.37934 0.41446 0.43224 0.43609 Eigenvalues --- 0.44938 0.45872 0.45961 0.45968 0.45973 Eigenvalues --- 0.45977 0.45980 0.45996 0.46143 0.46854 Eigenvalues --- 0.47932 0.48464 0.50960 0.51251 0.51342 Eigenvalues --- 0.51385 0.51507 0.51957 0.53642 0.54082 Eigenvalues --- 0.54130 0.54748 0.55041 0.55436 0.55927 Eigenvalues --- 0.56214 0.56436 0.57768 0.58308 0.58563 Eigenvalues --- 0.63140 0.74335 0.91512 0.91566 0.91674 Eigenvalues --- 0.93150 0.97326 0.97549 0.98018 0.98107 Eigenvalues --- 2.17244 2.93589 Eigenvalue 1 is 3.30D-05 Eigenvector: D205 D207 D206 D70 D69 1 -0.22631 -0.22544 -0.21676 -0.21651 -0.21502 D208 D210 D68 D209 D195 1 -0.21032 -0.20946 -0.20900 -0.20078 -0.19882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-7.05614381D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.49D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2755158661D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 3.25D-07 Info= 0 Equed=N FErr= 5.04D-10 BErr= 7.13D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 4.88D-07 Info= 0 Equed=N FErr= 4.08D-10 BErr= 1.04D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.97D-06 Info= 0 Equed=N FErr= 7.96D-11 BErr= 5.55D-17 RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.27030 0.53420 -0.71083 -1.12800 -0.37426 RFO-DIIS coefs: 0.32335 0.09989 -0.01465 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07809173 RMS(Int)= 0.00103028 Iteration 2 RMS(Cart)= 0.00390282 RMS(Int)= 0.00002238 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00002234 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002234 ITry= 1 IFail=0 DXMaxC= 3.92D-01 DCOld= 1.00D+10 DXMaxT= 6.64D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75569 -0.00004 0.00069 -0.00020 0.00050 2.75619 R2 1.91141 -0.00001 0.00011 -0.00003 0.00009 1.91149 R3 2.57507 -0.00007 -0.00030 -0.00012 -0.00042 2.57465 R4 2.89575 0.00005 0.00038 -0.00026 0.00012 2.89587 R5 2.91868 0.00002 -0.00076 0.00059 -0.00018 2.91850 R6 2.06411 0.00001 0.00042 -0.00003 0.00039 2.06450 R7 2.35226 0.00010 0.00043 -0.00013 0.00030 2.35257 R8 2.53025 0.00011 -0.00054 0.00020 -0.00034 2.52991 R9 3.49914 -0.00004 -0.00036 -0.00000 -0.00036 3.49878 R10 2.06665 0.00001 -0.00028 0.00009 -0.00019 2.06647 R11 2.06642 0.00000 -0.00017 0.00005 -0.00012 2.06630 R12 4.41296 -0.00027 0.00347 -0.00050 0.00297 4.41594 R13 2.76137 0.00022 -0.00032 0.00047 0.00014 2.76151 R14 1.92218 -0.00000 -0.00012 0.00007 -0.00004 1.92214 R15 2.57068 0.00019 -0.00006 0.00032 0.00027 2.57094 R16 2.91805 0.00002 -0.00016 0.00008 -0.00008 2.91796 R17 2.91373 -0.00018 -0.00035 -0.00034 -0.00069 2.91303 R18 2.06050 0.00004 -0.00011 0.00012 0.00001 2.06051 R19 2.32782 -0.00016 0.00024 -0.00020 0.00004 2.32786 R20 2.56177 0.00017 0.00092 0.00012 0.00104 2.56281 R21 3.49980 -0.00005 -0.00134 -0.00014 -0.00147 3.49833 R22 2.06868 0.00003 0.00008 0.00012 0.00019 2.06887 R23 2.06308 0.00002 -0.00031 0.00003 -0.00028 2.06280 R24 4.40733 -0.00027 0.00117 -0.00076 0.00041 4.40774 R25 2.74881 0.00004 -0.00007 0.00004 -0.00003 2.74878 R26 1.91188 0.00000 -0.00009 0.00004 -0.00005 1.91184 R27 2.58722 -0.00000 -0.00028 0.00002 -0.00026 2.58696 R28 2.91132 -0.00001 -0.00072 0.00021 -0.00051 2.91082 R29 2.93599 -0.00004 -0.00020 0.00033 0.00013 2.93612 R30 2.06772 -0.00002 0.00025 -0.00007 0.00017 2.06790 R31 2.33835 -0.00000 0.00004 0.00006 0.00010 2.33844 R32 2.53952 0.00000 0.00020 -0.00003 0.00018 2.53970 R33 2.82333 0.00001 0.00028 -0.00003 0.00025 2.82358 R34 2.07334 -0.00001 -0.00005 -0.00003 -0.00007 2.07326 R35 2.06961 -0.00000 -0.00008 0.00002 -0.00006 2.06954 R36 2.61720 0.00007 -0.00005 0.00013 0.00008 2.61728 R37 2.59232 -0.00008 0.00036 -0.00013 0.00023 2.59256 R38 2.55254 0.00004 -0.00005 0.00003 -0.00001 2.55253 R39 1.91302 -0.00001 0.00008 -0.00002 0.00006 1.91309 R40 2.61234 -0.00001 -0.00043 -0.00005 -0.00048 2.61186 R41 2.04118 -0.00000 0.00003 -0.00001 0.00002 2.04120 R42 2.50549 0.00001 0.00010 0.00001 0.00010 2.50559 R43 2.04037 -0.00000 0.00008 -0.00001 0.00007 2.04044 R44 4.03102 -0.00015 0.00942 -0.00098 0.00844 4.03946 R45 2.74416 -0.00007 -0.00023 -0.00005 -0.00028 2.74388 R46 1.92918 -0.00007 0.00016 -0.00011 0.00005 1.92924 R47 2.58898 -0.00011 0.00013 -0.00026 -0.00013 2.58886 R48 2.91703 0.00004 -0.00019 0.00017 -0.00002 2.91701 R49 2.92990 0.00015 -0.00036 0.00030 -0.00006 2.92984 R50 2.06965 -0.00002 -0.00006 -0.00002 -0.00008 2.06957 R51 2.32817 0.00003 -0.00003 0.00002 -0.00001 2.32816 R52 2.55095 -0.00005 0.00032 -0.00018 0.00015 2.55109 R53 2.82337 0.00009 0.00004 0.00019 0.00023 2.82359 R54 2.07120 -0.00003 0.00012 -0.00006 0.00006 2.07126 R55 2.06625 -0.00003 0.00021 -0.00009 0.00012 2.06637 R56 2.61748 -0.00006 -0.00023 0.00001 -0.00023 2.61725 R57 2.59177 0.00017 0.00017 -0.00002 0.00015 2.59192 R58 2.55440 -0.00011 -0.00012 -0.00004 -0.00016 2.55424 R59 1.91262 0.00000 0.00000 0.00001 0.00001 1.91263 R60 2.61242 0.00016 -0.00042 0.00017 -0.00025 2.61217 R61 2.03901 -0.00000 -0.00014 0.00001 -0.00013 2.03888 R62 2.50788 -0.00002 0.00050 -0.00009 0.00041 2.50830 R63 2.04004 0.00000 -0.00006 0.00002 -0.00004 2.04000 R64 4.01060 -0.00002 -0.00238 -0.00068 -0.00306 4.00753 R65 2.32961 0.00002 0.00002 0.00004 0.00006 2.32967 R66 2.86985 0.00002 0.00018 0.00003 0.00020 2.87006 R67 2.06801 -0.00001 -0.00071 -0.00001 -0.00073 2.06728 R68 2.06581 0.00000 0.00003 0.00002 0.00005 2.06586 R69 2.06930 -0.00001 0.00075 -0.00002 0.00073 2.07003 R70 1.90889 -0.00001 -0.00003 -0.00001 -0.00004 1.90885 R71 1.91409 -0.00001 0.00000 -0.00001 -0.00000 1.91408 R72 2.33234 -0.00009 0.00010 -0.00005 0.00005 2.33240 R73 2.87389 -0.00003 0.00006 -0.00004 0.00002 2.87391 R74 2.06841 -0.00000 -0.00040 -0.00001 -0.00042 2.06799 R75 2.06634 0.00000 0.00003 0.00002 0.00004 2.06638 R76 2.06948 0.00001 0.00032 0.00003 0.00035 2.06983 R77 1.92259 0.00001 0.00022 -0.00017 0.00005 1.92264 R78 1.91135 0.00002 0.00005 0.00003 0.00009 1.91144 R79 2.32516 0.00002 0.00003 0.00007 0.00009 2.32526 R80 2.86524 -0.00002 0.00019 -0.00010 0.00009 2.86533 R81 2.06845 -0.00001 -0.00081 -0.00003 -0.00084 2.06761 R82 2.06544 0.00000 -0.00007 0.00002 -0.00005 2.06539 R83 2.06846 0.00000 0.00087 0.00001 0.00088 2.06934 R84 1.90983 0.00000 -0.00003 -0.00000 -0.00003 1.90980 R85 1.91151 -0.00001 0.00004 -0.00002 0.00002 1.91153 R86 2.32893 0.00001 -0.00009 0.00000 -0.00009 2.32884 R87 2.86918 0.00001 0.00034 0.00003 0.00037 2.86955 R88 2.07147 0.00001 0.00025 0.00005 0.00030 2.07177 R89 2.06398 -0.00004 0.00022 -0.00001 0.00021 2.06419 R90 2.06713 -0.00001 -0.00034 -0.00002 -0.00037 2.06677 R91 1.90799 0.00001 -0.00000 0.00001 0.00000 1.90799 R92 1.91016 0.00000 -0.00002 0.00001 -0.00002 1.91015 A1 2.04476 -0.00002 -0.00298 0.00008 -0.00293 2.04183 A2 2.14063 0.00004 0.00037 0.00026 0.00061 2.14124 A3 2.09588 -0.00003 0.00203 -0.00032 0.00169 2.09756 A4 1.86800 0.00012 -0.00272 0.00059 -0.00212 1.86587 A5 1.93981 0.00009 -0.00063 -0.00007 -0.00070 1.93912 A6 1.86585 -0.00008 0.00129 -0.00018 0.00111 1.86696 A7 1.94638 -0.00035 0.00120 -0.00061 0.00059 1.94697 A8 1.93685 0.00010 0.00027 -0.00015 0.00012 1.93697 A9 1.90531 0.00012 0.00054 0.00043 0.00096 1.90627 A10 2.09564 0.00013 -0.00111 0.00047 -0.00065 2.09499 A11 2.04731 -0.00009 0.00059 -0.00033 0.00026 2.04757 A12 2.13986 -0.00003 0.00054 -0.00011 0.00043 2.14029 A13 1.96233 0.00021 0.00092 0.00098 0.00190 1.96423 A14 1.87010 0.00020 -0.00002 -0.00042 -0.00044 1.86966 A15 1.90395 -0.00034 -0.00011 -0.00039 -0.00050 1.90345 A16 1.91282 -0.00010 -0.00061 -0.00024 -0.00086 1.91196 A17 1.92824 0.00001 -0.00045 0.00032 -0.00013 1.92811 A18 1.88395 0.00002 0.00027 -0.00032 -0.00006 1.88390 A19 1.82632 -0.00128 0.00417 -0.00198 0.00219 1.82851 A20 2.04433 0.00008 -0.00060 0.00049 -0.00030 2.04403 A21 2.15211 -0.00006 0.00048 -0.00050 -0.00020 2.15191 A22 2.08651 -0.00002 -0.00029 0.00002 -0.00047 2.08605 A23 1.94598 -0.00006 -0.00194 -0.00033 -0.00226 1.94371 A24 1.89667 0.00008 0.00381 -0.00032 0.00350 1.90016 A25 1.86373 -0.00002 -0.00027 -0.00038 -0.00065 1.86308 A26 1.98645 -0.00013 -0.00133 0.00044 -0.00089 1.98556 A27 1.84011 0.00010 0.00045 0.00017 0.00062 1.84073 A28 1.92672 0.00003 -0.00085 0.00040 -0.00045 1.92627 A29 2.11440 0.00012 0.00076 0.00037 0.00113 2.11553 A30 2.02288 -0.00019 0.00003 -0.00045 -0.00043 2.02246 A31 2.14590 0.00007 -0.00079 0.00009 -0.00070 2.14520 A32 1.99582 0.00004 -0.00494 0.00008 -0.00486 1.99096 A33 1.87296 0.00019 0.00061 0.00010 0.00071 1.87367 A34 1.90876 -0.00017 0.00225 0.00003 0.00228 1.91104 A35 1.91048 -0.00006 0.00014 -0.00014 -0.00001 1.91047 A36 1.89867 0.00003 0.00241 0.00014 0.00256 1.90123 A37 1.87339 -0.00002 -0.00027 -0.00023 -0.00050 1.87288 A38 1.74908 -0.00049 0.00658 0.00093 0.00751 1.75659 A39 2.07506 -0.00003 0.00037 -0.00014 0.00021 2.07528 A40 2.10473 0.00003 -0.00002 -0.00009 -0.00012 2.10461 A41 2.08171 -0.00000 0.00106 -0.00001 0.00104 2.08275 A42 1.97189 0.00005 -0.00039 0.00034 -0.00005 1.97184 A43 1.89957 0.00005 -0.00056 0.00001 -0.00055 1.89902 A44 1.89855 -0.00003 0.00094 -0.00043 0.00052 1.89907 A45 1.94664 -0.00017 0.00077 -0.00044 0.00033 1.94697 A46 1.83103 0.00005 0.00043 -0.00009 0.00034 1.83138 A47 1.91435 0.00006 -0.00118 0.00061 -0.00057 1.91379 A48 2.08990 0.00003 0.00040 -0.00006 0.00034 2.09024 A49 2.03341 -0.00002 -0.00015 0.00016 0.00001 2.03342 A50 2.15871 -0.00001 -0.00010 -0.00012 -0.00023 2.15848 A51 2.00352 -0.00003 0.00032 -0.00006 0.00026 2.00377 A52 1.87041 0.00009 -0.00072 0.00048 -0.00024 1.87017 A53 1.90813 -0.00008 0.00108 -0.00051 0.00058 1.90871 A54 1.92103 -0.00002 -0.00174 0.00039 -0.00135 1.91967 A55 1.88742 0.00005 0.00107 -0.00020 0.00086 1.88828 A56 1.86899 -0.00001 -0.00003 -0.00011 -0.00014 1.86885 A57 2.16224 0.00008 -0.00140 0.00007 -0.00133 2.16091 A58 2.29142 -0.00005 0.00133 -0.00007 0.00126 2.29268 A59 1.82948 -0.00002 0.00008 -0.00000 0.00007 1.82955 A60 1.89542 -0.00000 -0.00008 -0.00001 -0.00009 1.89534 A61 2.20593 0.00002 -0.00018 0.00011 -0.00007 2.20586 A62 2.18176 -0.00001 0.00022 -0.00010 0.00012 2.18188 A63 1.91848 0.00005 -0.00015 0.00001 -0.00014 1.91835 A64 2.24379 0.00000 -0.00042 0.00022 -0.00020 2.24359 A65 2.12089 -0.00005 0.00058 -0.00024 0.00034 2.12124 A66 1.92628 -0.00002 -0.00002 -0.00008 -0.00010 1.92618 A67 2.16122 0.00002 0.00096 0.00009 0.00104 2.16226 A68 2.19567 0.00000 -0.00094 -0.00001 -0.00094 2.19473 A69 1.85504 -0.00000 0.00019 0.00007 0.00026 1.85531 A70 2.22696 -0.00007 0.00832 -0.00018 0.00815 2.23510 A71 2.18521 0.00009 -0.00866 0.00033 -0.00833 2.17688 A72 2.06302 0.00001 0.00036 -0.00019 0.00017 2.06318 A73 2.12061 -0.00006 0.00087 0.00016 0.00102 2.12164 A74 2.06236 0.00006 0.00037 0.00005 0.00042 2.06278 A75 1.99511 -0.00012 0.00013 -0.00012 0.00001 1.99512 A76 1.95221 0.00022 -0.00020 0.00002 -0.00019 1.95202 A77 1.85214 -0.00001 0.00077 0.00037 0.00115 1.85329 A78 1.90253 -0.00009 -0.00048 0.00004 -0.00044 1.90209 A79 1.84658 0.00004 -0.00000 -0.00033 -0.00033 1.84625 A80 1.91039 -0.00004 -0.00017 0.00001 -0.00016 1.91023 A81 2.10097 -0.00004 -0.00030 -0.00010 -0.00040 2.10057 A82 2.02411 0.00000 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-0.01773 0.00000 -0.00515 -0.00006 -0.00522 -0.02294 D161 -1.53561 0.00016 -0.01653 0.00083 -0.01570 -1.55131 D162 1.57320 0.00017 -0.01566 0.00114 -0.01452 1.55869 D163 2.63372 0.00005 -0.01643 0.00092 -0.01551 2.61821 D164 -0.54065 0.00007 -0.01556 0.00123 -0.01433 -0.55498 D165 0.59143 0.00003 -0.01591 0.00049 -0.01543 0.57600 D166 -2.58294 0.00004 -0.01505 0.00080 -0.01425 -2.59719 D167 3.11994 0.00001 0.00122 -0.00054 0.00068 3.12062 D168 -0.03629 0.00003 0.00231 -0.00014 0.00217 -0.03412 D169 0.00399 -0.00001 0.00057 -0.00079 -0.00023 0.00376 D170 3.13094 0.00001 0.00166 -0.00039 0.00127 3.13221 D171 -3.11659 -0.00004 -0.00103 0.00027 -0.00076 -3.11735 D172 0.00694 -0.00000 0.00061 -0.00069 -0.00007 0.00687 D173 -0.00297 -0.00003 -0.00028 0.00053 0.00026 -0.00271 D174 3.12056 0.00001 0.00137 -0.00043 0.00095 3.12151 D175 -0.00367 0.00004 -0.00068 0.00079 0.00012 -0.00356 D176 3.13392 -0.00001 0.00144 0.00007 0.00153 3.13545 D177 -3.13078 0.00003 -0.00176 0.00039 -0.00137 -3.13215 D178 0.00682 -0.00003 0.00036 -0.00032 0.00005 0.00686 D179 0.00085 0.00005 -0.00012 -0.00007 -0.00019 0.00066 D180 -3.12907 0.00007 0.00634 -0.00132 0.00507 -3.12400 D181 -3.12396 0.00002 -0.00165 0.00082 -0.00083 -3.12479 D182 0.02931 0.00003 0.00482 -0.00042 0.00443 0.03374 D183 0.00174 -0.00006 0.00049 -0.00044 0.00004 0.00178 D184 3.13165 -0.00007 -0.00590 0.00080 -0.00506 3.12659 D185 -3.13574 -0.00000 -0.00169 0.00029 -0.00141 -3.13715 D186 -0.00583 -0.00001 -0.00808 0.00153 -0.00652 -0.01234 D187 1.75207 0.00036 0.01763 0.00043 0.01805 1.77012 D188 -2.16915 -0.00013 0.01437 0.00175 0.01611 -2.15304 D189 -0.23655 -0.00006 0.02825 0.00033 0.02859 -0.20796 D190 -1.37552 0.00037 0.02534 -0.00106 0.02427 -1.35124 D191 0.98645 -0.00012 0.02208 0.00026 0.02233 1.00878 D192 2.91905 -0.00005 0.03596 -0.00116 0.03481 2.95386 D193 -2.18819 0.00001 -0.07286 -0.00083 -0.07369 -2.26189 D194 -0.06435 0.00000 -0.07006 -0.00084 -0.07090 -0.13525 D195 2.05580 -0.00000 -0.07314 -0.00085 -0.07399 1.98181 D196 0.95238 0.00000 -0.06846 0.00006 -0.06840 0.88398 D197 3.07622 -0.00000 -0.06565 0.00005 -0.06560 3.01061 D198 -1.08682 -0.00000 -0.06873 0.00003 -0.06870 -1.15552 D199 -2.18156 0.00001 -0.03665 0.00027 -0.03638 -2.21794 D200 -0.05842 0.00001 -0.03541 0.00034 -0.03506 -0.09348 D201 2.06230 0.00000 -0.03678 0.00022 -0.03656 2.02573 D202 0.96689 0.00001 -0.03607 0.00090 -0.03516 0.93173 D203 3.09004 0.00002 -0.03483 0.00097 -0.03385 3.05619 D204 -1.07243 0.00001 -0.03620 0.00085 -0.03535 -1.10778 D205 -2.10737 -0.00001 -0.08331 -0.00248 -0.08579 -2.19316 D206 0.01520 -0.00002 -0.07952 -0.00258 -0.08210 -0.06690 D207 2.13624 -0.00002 -0.08292 -0.00255 -0.08547 2.05076 D208 1.02179 -0.00001 -0.07785 -0.00038 -0.07823 0.94356 D209 -3.13882 -0.00001 -0.07406 -0.00048 -0.07454 3.06982 D210 -1.01778 -0.00002 -0.07746 -0.00045 -0.07791 -1.09570 D211 -1.86348 0.00001 0.03125 -0.00018 0.03106 -1.83242 D212 0.25149 -0.00001 0.02834 -0.00044 0.02791 0.27940 D213 2.38180 0.00001 0.03034 -0.00019 0.03015 2.41195 D214 1.24721 -0.00001 0.02797 0.00160 0.02957 1.27678 D215 -2.92099 -0.00002 0.02507 0.00135 0.02642 -2.89458 D216 -0.79069 -0.00001 0.02706 0.00160 0.02866 -0.76202 Item Value Threshold Converged? Maximum Force 0.001281 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.391801 0.001800 NO RMS Displacement 0.079177 0.001200 NO Predicted change in Energy=-2.526701D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:28:04 2025, MaxMem= 4026531840 cpu: 3.6 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.217374 5.111847 -0.663330 2 6 0 1.972272 5.096522 -1.422770 3 6 0 1.503847 6.550885 -1.540007 4 8 0 1.397529 7.255481 -0.519184 5 6 0 0.910690 4.212447 -0.732383 6 16 0 -0.612091 3.996173 -1.763075 7 1 0 3.273833 5.758252 0.112649 8 1 0 2.203463 4.679592 -2.405746 9 1 0 1.371737 3.237460 -0.551723 10 1 0 0.657326 4.650019 0.237125 11 7 0 -0.669998 9.042083 0.736252 12 6 0 -1.458403 8.039619 1.449670 13 6 0 -0.664818 7.433639 2.627515 14 8 0 -1.098585 7.478332 3.779599 15 6 0 -1.966062 6.992544 0.438645 16 16 0 -2.928538 5.608631 1.203824 17 1 0 0.072481 8.702296 0.129730 18 1 0 -2.297941 8.565830 1.904854 19 1 0 -2.596024 7.517582 -0.286665 20 1 0 -1.119368 6.574608 -0.109079 21 7 0 -2.930098 -3.768268 1.909668 22 6 0 -3.236713 -2.355804 1.746063 23 6 0 -4.140873 -2.073519 0.531383 24 8 0 -4.885379 -1.085099 0.536319 25 6 0 -1.904581 -1.560430 1.663124 26 6 0 -2.063832 -0.076472 1.591923 27 7 0 -2.508373 0.702459 2.647330 28 6 0 -1.848194 0.810326 0.567591 29 6 0 -2.557516 1.989906 2.241667 30 7 0 -2.164870 2.091153 0.979290 31 1 0 -1.965897 -4.069200 1.852277 32 1 0 -3.814022 -2.017506 2.611931 33 1 0 -1.310190 -1.831983 2.544395 34 1 0 -1.341283 -1.886480 0.782357 35 1 0 -2.746159 0.376541 3.575829 36 1 0 -1.492586 0.610029 -0.432488 37 1 0 -2.869234 2.808561 2.872943 38 7 0 -7.363343 0.322098 -0.279684 39 6 0 -7.749647 0.543148 -1.661787 40 6 0 -8.683003 -0.540839 -2.241926 41 8 0 -8.979817 -0.531916 -3.437613 42 6 0 -6.515885 0.694858 -2.588374 43 6 0 -5.615432 1.829729 -2.222543 44 7 0 -5.754681 3.123792 -2.696041 45 6 0 -4.539605 1.882298 -1.373380 46 6 0 -4.790651 3.893289 -2.143346 47 7 0 -4.032846 3.167639 -1.330342 48 1 0 -6.561996 -0.282356 -0.093317 49 1 0 -8.329631 1.472077 -1.671821 50 1 0 -5.932854 -0.232521 -2.550922 51 1 0 -6.882189 0.796705 -3.613625 52 1 0 -6.451712 3.445356 -3.355686 53 1 0 -4.116693 1.081103 -0.787444 54 1 0 -4.672297 4.945988 -2.351154 55 30 0 -2.360351 3.850202 -0.219388 56 6 0 4.238914 4.244082 -0.907664 57 8 0 4.195362 3.410319 -1.814722 58 6 0 5.437789 4.366228 0.016695 59 1 0 6.346077 4.432103 -0.589452 60 1 0 5.388782 5.229990 0.684984 61 1 0 5.512189 3.456635 0.622528 62 7 0 1.253834 7.018634 -2.769241 63 1 0 1.288371 6.421600 -3.583304 64 1 0 0.902236 7.961637 -2.883558 65 6 0 -0.923295 10.377138 0.802496 66 8 0 -1.822063 10.863450 1.494660 67 6 0 -0.019806 11.250111 -0.054525 68 1 0 0.418220 12.031290 0.574327 69 1 0 0.783503 10.695362 -0.547122 70 1 0 -0.626748 11.746790 -0.819135 71 7 0 0.522732 6.861389 2.308964 72 1 0 0.923026 6.909820 1.374858 73 1 0 1.101872 6.515097 3.062482 74 6 0 -3.876269 -4.635932 2.385027 75 8 0 -5.038303 -4.274474 2.566928 76 6 0 -3.407138 -6.050939 2.662047 77 1 0 -4.048702 -6.750729 2.118158 78 1 0 -2.365680 -6.228458 2.382043 79 1 0 -3.526556 -6.257919 3.730705 80 7 0 -4.022218 -2.911806 -0.512358 81 1 0 -3.468069 -3.754274 -0.445083 82 1 0 -4.601809 -2.777894 -1.330497 83 6 0 -7.807624 1.136820 0.728107 84 8 0 -8.654474 2.014158 0.549629 85 6 0 -7.215001 0.855130 2.097521 86 1 0 -7.966999 0.347106 2.712628 87 1 0 -6.318011 0.233480 2.051380 88 1 0 -6.982979 1.807133 2.583325 89 7 0 -9.146239 -1.454856 -1.363046 90 1 0 -8.881959 -1.423370 -0.389090 91 1 0 -9.788245 -2.168444 -1.679831 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0684149 0.0268770 0.0232581 Leave Link 202 at Sun Jan 5 00:28:04 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7555.2733406151 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6827 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.35D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 492 GePol: Fraction of low-weight points (<1% of avg) = 7.21% GePol: Cavity surface area = 862.890 Ang**2 GePol: Cavity volume = 969.783 Ang**3 Leave Link 301 at Sun Jan 5 00:28:04 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26801 LenP2D= 82312. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.02D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:28:05 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:28:05 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.010639 0.016610 -0.022876 Rot= 1.000000 0.000156 -0.000117 -0.000680 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39247614436 Leave Link 401 at Sun Jan 5 00:28:08 2025, MaxMem= 4026531840 cpu: 67.1 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139823787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.64D-14 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 6.54D-15 for 5278 852. Iteration 1 A^-1*A deviation from unit magnitude is 1.64D-14 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 6.91D-15 for 6086 272. E= -3298.67105069002 DIIS: error= 2.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.67105069002 IErMin= 1 ErrMin= 2.20D-03 ErrMax= 2.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-03 BMatP= 9.82D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.760 Goal= None Shift= 0.000 GapD= 0.760 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.96D-04 MaxDP=9.39D-03 OVMax= 1.96D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.96D-04 CP: 1.00D+00 E= -3298.68890113656 Delta-E= -0.017850446533 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68890113656 IErMin= 2 ErrMin= 2.10D-04 ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 9.82D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: -0.728D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.726D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=1.71D-03 DE=-1.79D-02 OVMax= 2.92D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 1.09D+00 E= -3298.68908520744 Delta-E= -0.000184070886 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68908520744 IErMin= 3 ErrMin= 1.63D-04 ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: -0.352D-01 0.470D+00 0.565D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.351D-01 0.469D+00 0.566D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=1.20D-03 DE=-1.84D-04 OVMax= 1.61D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.93D-06 CP: 1.00D+00 1.10D+00 7.05D-01 E= -3298.68911441899 Delta-E= -0.000029211553 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68911441899 IErMin= 4 ErrMin= 1.52D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 4.25D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: -0.102D-01 0.124D+00 0.356D+00 0.529D+00 Coeff-En: 0.000D+00 0.000D+00 0.199D+00 0.801D+00 Coeff: -0.101D-01 0.124D+00 0.356D+00 0.530D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=5.22D-04 DE=-2.92D-05 OVMax= 9.02D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.49D-06 CP: 1.00D+00 1.10D+00 7.50D-01 7.48D-01 E= -3298.68912378644 Delta-E= -0.000009367441 Rises=F Damp=F DIIS: error= 3.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68912378644 IErMin= 5 ErrMin= 3.41D-05 ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-07 BMatP= 1.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-02 0.131D-01 0.130D+00 0.281D+00 0.578D+00 Coeff: -0.160D-02 0.131D-01 0.130D+00 0.281D+00 0.578D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=1.94D-04 DE=-9.37D-06 OVMax= 1.90D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.10D+00 7.76D-01 7.82D-01 7.33D-01 E= -3298.68912451975 Delta-E= -0.000000733315 Rises=F Damp=F DIIS: error= 9.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68912451975 IErMin= 6 ErrMin= 9.56D-06 ErrMax= 9.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 9.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-03-0.122D-01 0.214D-01 0.827D-01 0.329D+00 0.578D+00 Coeff: 0.612D-03-0.122D-01 0.214D-01 0.827D-01 0.329D+00 0.578D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.32D-07 MaxDP=4.64D-05 DE=-7.33D-07 OVMax= 6.31D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.15D-07 CP: 1.00D+00 1.10D+00 7.84D-01 7.89D-01 7.73D-01 CP: 6.67D-01 E= -3298.68912464351 Delta-E= -0.000000123757 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68912464351 IErMin= 7 ErrMin= 2.69D-06 ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-03-0.714D-02 0.162D-02 0.221D-01 0.125D+00 0.295D+00 Coeff-Com: 0.563D+00 Coeff: 0.424D-03-0.714D-02 0.162D-02 0.221D-01 0.125D+00 0.295D+00 Coeff: 0.563D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=1.76D-05 DE=-1.24D-07 OVMax= 1.96D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 1.10D+00 7.83D-01 7.96D-01 7.82D-01 CP: 6.86D-01 8.18D-01 E= -3298.68912465108 Delta-E= -0.000000007572 Rises=F Damp=F DIIS: error= 7.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68912465108 IErMin= 8 ErrMin= 7.25D-07 ErrMax= 7.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03-0.200D-02-0.172D-02 0.726D-03 0.201D-01 0.743D-01 Coeff-Com: 0.299D+00 0.610D+00 Coeff: 0.136D-03-0.200D-02-0.172D-02 0.726D-03 0.201D-01 0.743D-01 Coeff: 0.299D+00 0.610D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.88D-08 MaxDP=4.69D-06 DE=-7.57D-09 OVMax= 7.84D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 1.10D+00 7.83D-01 7.96D-01 7.89D-01 CP: 7.06D-01 8.77D-01 8.37D-01 E= -3298.68912465249 Delta-E= -0.000000001415 Rises=F Damp=F DIIS: error= 4.19D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68912465249 IErMin= 9 ErrMin= 4.19D-07 ErrMax= 4.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-04-0.140D-03-0.130D-02-0.292D-02-0.689D-02-0.164D-03 Coeff-Com: 0.935D-01 0.363D+00 0.554D+00 Coeff: 0.194D-04-0.140D-03-0.130D-02-0.292D-02-0.689D-02-0.164D-03 Coeff: 0.935D-01 0.363D+00 0.554D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=2.18D-06 DE=-1.42D-09 OVMax= 3.19D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.10D+00 7.83D-01 7.96D-01 7.88D-01 CP: 7.12D-01 9.01D-01 8.77D-01 6.93D-01 E= -3298.68912465247 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3298.68912465249 IErMin=10 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 2.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-05 0.200D-03-0.475D-03-0.170D-02-0.665D-02-0.108D-01 Coeff-Com: 0.795D-02 0.108D+00 0.295D+00 0.608D+00 Coeff: -0.789D-05 0.200D-03-0.475D-03-0.170D-02-0.665D-02-0.108D-01 Coeff: 0.795D-02 0.108D+00 0.295D+00 0.608D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.70D-09 MaxDP=8.02D-07 DE= 2.36D-11 OVMax= 1.10D-06 Error on total polarization charges = 0.01291 SCF Done: E(RB3LYP) = -3298.68912465 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0283 KE= 3.207778397155D+03 PE=-2.287951706883D+04 EE= 8.817776206407D+03 Leave Link 502 at Sun Jan 5 00:29:24 2025, MaxMem= 4026531840 cpu: 1703.0 elap: 75.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:29:24 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 26801 LenP2D= 82312. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 309 Leave Link 701 at Sun Jan 5 00:29:27 2025, MaxMem= 4026531840 cpu: 71.0 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:29:27 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:29:40 2025, MaxMem= 4026531840 cpu: 301.1 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.07676642D+00-9.33718728D+00-1.78403105D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000215312 -0.000033830 0.000023073 2 6 0.000518996 0.000286007 -0.000178094 3 6 -0.000252012 -0.000085379 0.000724258 4 8 -0.000283865 0.000057168 0.000133954 5 6 -0.000388401 -0.000032476 0.000179677 6 16 -0.000111607 -0.000013295 -0.000459693 7 1 0.000139074 -0.000029402 0.000052167 8 1 -0.000086421 -0.000033276 0.000039098 9 1 0.000036314 -0.000055925 0.000004343 10 1 0.000070688 -0.000039427 0.000064946 11 7 0.000217891 -0.000293041 -0.000285094 12 6 0.000066159 -0.000116665 0.000251602 13 6 -0.000150320 0.000091245 0.000477196 14 8 0.000112451 -0.000052040 -0.000581582 15 6 -0.000086505 0.000203640 0.000266493 16 16 0.000000570 -0.000424183 -0.000346808 17 1 0.000099789 0.000046098 -0.000121171 18 1 -0.000021081 0.000036797 -0.000043743 19 1 -0.000045238 0.000014533 0.000036910 20 1 0.000080972 -0.000086455 -0.000029769 21 7 -0.000016001 -0.000137750 -0.000216905 22 6 0.000153067 0.000109428 0.000209803 23 6 -0.000300509 -0.000214380 0.000020425 24 8 0.000218611 0.000135190 -0.000107248 25 6 0.000120447 0.000118520 0.000011289 26 6 -0.000040891 -0.000099216 -0.000073078 27 7 0.000073245 0.000027235 0.000104636 28 6 0.000214976 -0.000061035 0.000054167 29 6 -0.000070559 -0.000069558 -0.000035675 30 7 -0.000461845 0.001012555 0.000486471 31 1 0.000036622 0.000010554 0.000109380 32 1 -0.000035105 -0.000112432 -0.000105034 33 1 0.000040295 -0.000043527 -0.000038620 34 1 -0.000057998 -0.000036310 -0.000001440 35 1 -0.000000508 0.000058892 0.000005436 36 1 -0.000001125 0.000029914 -0.000007111 37 1 -0.000048806 -0.000026996 -0.000027614 38 7 -0.000012274 -0.000114171 0.000101946 39 6 0.000060387 0.000269095 0.000141880 40 6 -0.000134996 -0.000096692 0.000069568 41 8 -0.000006673 -0.000007161 -0.000020254 42 6 0.000138616 -0.000214310 -0.000379931 43 6 0.000021526 -0.000010655 0.000189697 44 7 -0.000130329 0.000053163 -0.000070948 45 6 0.000068014 -0.000056151 0.000070576 46 6 -0.000176650 -0.000225383 0.000115346 47 7 0.000121639 0.000377250 -0.000117294 48 1 -0.000066829 0.000082398 -0.000022349 49 1 0.000008614 -0.000005613 0.000043280 50 1 -0.000053270 -0.000003908 0.000013903 51 1 0.000017236 -0.000015411 0.000106202 52 1 0.000011671 0.000086439 0.000006335 53 1 -0.000003598 -0.000021422 0.000017687 54 1 0.000064149 0.000003390 -0.000022972 55 30 0.000488078 -0.000636817 -0.000057442 56 6 -0.000002214 0.000003928 -0.000004346 57 8 0.000003309 -0.000065855 -0.000012294 58 6 0.000031067 -0.000045423 0.000000961 59 1 -0.000021273 0.000071968 -0.000011883 60 1 -0.000009526 0.000021377 -0.000008647 61 1 -0.000035136 0.000010122 -0.000018154 62 7 -0.000031309 0.000037297 -0.000267760 63 1 0.000009019 0.000043671 0.000004380 64 1 -0.000034678 -0.000028493 0.000009758 65 6 -0.000212240 0.000448999 0.000084608 66 8 0.000141856 -0.000165990 -0.000019257 67 6 -0.000018556 -0.000101061 0.000026710 68 1 0.000055976 -0.000008047 -0.000010591 69 1 -0.000003595 -0.000003908 -0.000002949 70 1 -0.000013693 0.000009088 0.000017471 71 7 0.000147460 0.000151930 -0.000403033 72 1 0.000020233 -0.000181428 0.000085489 73 1 0.000054721 -0.000039355 -0.000004634 74 6 -0.000106449 -0.000101484 0.000098030 75 8 -0.000015999 0.000051680 0.000002745 76 6 -0.000018968 0.000049201 0.000019235 77 1 0.000025133 0.000028588 -0.000040793 78 1 0.000034314 0.000036788 -0.000058849 79 1 0.000044471 0.000007003 -0.000016401 80 7 0.000010085 0.000113286 -0.000091063 81 1 0.000046982 0.000016925 0.000027445 82 1 -0.000026235 -0.000013813 0.000029808 83 6 0.000086339 -0.000061652 -0.000051270 84 8 -0.000082131 0.000044639 0.000006651 85 6 -0.000007666 -0.000079801 -0.000018711 86 1 -0.000020019 0.000022550 0.000000382 87 1 -0.000052263 0.000034588 -0.000031111 88 1 0.000028658 0.000006692 -0.000038209 89 7 0.000045176 0.000134186 -0.000102514 90 1 -0.000028073 -0.000007272 -0.000002696 91 1 0.000013854 -0.000046148 0.000019620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012555 RMS 0.000162186 Leave Link 716 at Sun Jan 5 00:29:40 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 0.003848839 RMS 0.000364614 Search for a local minimum. Step number 51 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36461D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 50 51 DE= 1.85D-05 DEPred=-2.53D-05 R=-7.30D-01 Trust test=-7.30D-01 RLast= 3.70D-01 DXMaxT set to 3.32D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 ITU= 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 ITU= 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00054 0.00118 0.00266 0.00276 0.00341 Eigenvalues --- 0.00402 0.00434 0.00468 0.00480 0.00488 Eigenvalues --- 0.00498 0.00548 0.00603 0.00660 0.00670 Eigenvalues --- 0.00705 0.00760 0.00781 0.00902 0.01081 Eigenvalues --- 0.01191 0.01323 0.01370 0.01386 0.01418 Eigenvalues --- 0.01429 0.01447 0.01509 0.01539 0.01565 Eigenvalues --- 0.01688 0.01849 0.01917 0.02023 0.02090 Eigenvalues --- 0.02110 0.02123 0.02184 0.02193 0.02223 Eigenvalues --- 0.02277 0.02317 0.02346 0.02373 0.02394 Eigenvalues --- 0.02413 0.02441 0.02482 0.02520 0.02531 Eigenvalues --- 0.02550 0.02567 0.02648 0.02927 0.02958 Eigenvalues --- 0.03182 0.03304 0.03590 0.03814 0.04086 Eigenvalues --- 0.04133 0.04447 0.04614 0.04648 0.04773 Eigenvalues --- 0.04951 0.05069 0.05214 0.05286 0.05385 Eigenvalues --- 0.05492 0.05574 0.05929 0.05964 0.06076 Eigenvalues --- 0.06339 0.06465 0.06578 0.06674 0.06904 Eigenvalues --- 0.06918 0.06949 0.06950 0.07025 0.07273 Eigenvalues --- 0.07427 0.07580 0.07588 0.07600 0.07653 Eigenvalues --- 0.09246 0.09566 0.09695 0.10414 0.11132 Eigenvalues --- 0.11403 0.11568 0.11963 0.12309 0.13002 Eigenvalues --- 0.13073 0.13400 0.14067 0.14760 0.14863 Eigenvalues --- 0.15174 0.15416 0.15516 0.15698 0.15881 Eigenvalues --- 0.15915 0.15934 0.15970 0.15980 0.15983 Eigenvalues --- 0.15991 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16012 0.16018 0.16025 0.16033 0.16048 Eigenvalues --- 0.16074 0.16084 0.16165 0.16234 0.16393 Eigenvalues --- 0.16896 0.17417 0.17573 0.18024 0.18208 Eigenvalues --- 0.18954 0.19409 0.20160 0.20843 0.21220 Eigenvalues --- 0.21768 0.22011 0.22059 0.22168 0.22473 Eigenvalues --- 0.22762 0.22868 0.23477 0.23496 0.23691 Eigenvalues --- 0.23858 0.24126 0.24680 0.24735 0.24916 Eigenvalues --- 0.24967 0.24981 0.25007 0.25041 0.25070 Eigenvalues --- 0.25111 0.25178 0.25292 0.25437 0.25539 Eigenvalues --- 0.25744 0.26026 0.26563 0.28085 0.28968 Eigenvalues --- 0.29178 0.29270 0.29397 0.29630 0.29736 Eigenvalues --- 0.30420 0.31188 0.31511 0.31536 0.31563 Eigenvalues --- 0.31617 0.31954 0.32464 0.33087 0.33370 Eigenvalues --- 0.33455 0.34066 0.34730 0.34756 0.34797 Eigenvalues --- 0.34805 0.34810 0.34811 0.34813 0.34813 Eigenvalues --- 0.34814 0.34816 0.34818 0.34843 0.35207 Eigenvalues --- 0.35835 0.35900 0.35933 0.35989 0.35997 Eigenvalues --- 0.36013 0.36030 0.36045 0.36074 0.36085 Eigenvalues --- 0.36097 0.36114 0.36133 0.36148 0.36425 Eigenvalues --- 0.36452 0.37418 0.38480 0.41805 0.43276 Eigenvalues --- 0.44920 0.45797 0.45960 0.45968 0.45973 Eigenvalues --- 0.45976 0.45979 0.45994 0.46018 0.46380 Eigenvalues --- 0.47888 0.48223 0.50828 0.51246 0.51321 Eigenvalues --- 0.51376 0.51493 0.51659 0.53465 0.54076 Eigenvalues --- 0.54137 0.54642 0.54996 0.55431 0.55906 Eigenvalues --- 0.56153 0.56432 0.57674 0.58308 0.58524 Eigenvalues --- 0.60700 0.72803 0.91505 0.91558 0.91650 Eigenvalues --- 0.93084 0.97089 0.97455 0.97685 0.98098 Eigenvalues --- 2.31234 2.86264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-8.02231347D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 1.85D-05 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7525240977D-02 NUsed=10 OKEnD=T EnDIS=T InvSVX: RCond= 1.04D-06 Info= 0 Equed=N FErr= 1.27D-11 BErr= 8.17D-17 Old DIIS coefficients: 0.18118 -1.12189 3.45289 -0.43491 -1.52741 Old DIIS coefficients: 0.04558 0.12132 0.02616 0.48645 -0.22936 EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68896587 -3298.68902805 -3298.68905847 -3298.68908567 -3298.68910256 Energies = -3298.68911045 -3298.68911949 -3298.68912821 -3298.68914310 -3298.68912465 Point number 1 has energy -0.3298688966D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68902805 -3298.68905847 -3298.68908567 -3298.68910256 -3298.68911045 Energies = -3298.68911949 -3298.68912821 -3298.68914310 -3298.68912465 Point number 1 has energy -0.3298689028D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68905847 -3298.68908567 -3298.68910256 -3298.68911045 -3298.68911949 Energies = -3298.68912821 -3298.68914310 -3298.68912465 Point number 1 has energy -0.3298689058D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68908567 -3298.68910256 -3298.68911045 -3298.68911949 -3298.68912821 Energies = -3298.68914310 -3298.68912465 Point number 1 has energy -0.3298689086D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68910256 -3298.68911045 -3298.68911949 -3298.68912821 -3298.68914310 Energies = -3298.68912465 Point number 1 has energy -0.3298689103D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68911045 -3298.68911949 -3298.68912821 -3298.68914310 -3298.68912465 Point number 1 has energy -0.3298689110D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68911949 -3298.68912821 -3298.68914310 -3298.68912465 Point number 1 has energy -0.3298689119D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68912821 -3298.68914310 -3298.68912465 Point number 1 has energy -0.3298689128D+04 and has been removed IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.42562 0.57438 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03964002 RMS(Int)= 0.00029550 Iteration 2 RMS(Cart)= 0.00095547 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000442 ITry= 1 IFail=0 DXMaxC= 2.21D-01 DCOld= 1.00D+10 DXMaxT= 3.32D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75619 -0.00008 -0.00029 -0.00017 -0.00045 2.75574 R2 1.91149 0.00003 -0.00005 0.00001 -0.00004 1.91146 R3 2.57465 -0.00002 0.00024 -0.00006 0.00018 2.57483 R4 2.89587 0.00016 -0.00007 -0.00015 -0.00022 2.89565 R5 2.91850 -0.00029 0.00010 0.00028 0.00038 2.91888 R6 2.06450 -0.00004 -0.00022 0.00001 -0.00022 2.06428 R7 2.35257 0.00017 -0.00017 -0.00017 -0.00035 2.35222 R8 2.52991 0.00026 0.00020 0.00021 0.00040 2.53032 R9 3.49878 -0.00002 0.00021 -0.00016 0.00004 3.49883 R10 2.06647 0.00007 0.00011 0.00009 0.00020 2.06667 R11 2.06630 0.00003 0.00007 0.00002 0.00009 2.06639 R12 4.41594 -0.00068 -0.00171 0.00036 -0.00135 4.41459 R13 2.76151 0.00025 -0.00008 0.00048 0.00040 2.76191 R14 1.92214 0.00013 0.00002 0.00005 0.00007 1.92221 R15 2.57094 0.00019 -0.00015 0.00025 0.00009 2.57104 R16 2.91796 -0.00022 0.00005 -0.00002 0.00003 2.91800 R17 2.91303 -0.00031 0.00040 -0.00008 0.00032 2.91336 R18 2.06051 0.00002 -0.00001 0.00005 0.00004 2.06055 R19 2.32786 -0.00059 -0.00002 -0.00020 -0.00022 2.32763 R20 2.56281 0.00030 -0.00060 0.00006 -0.00054 2.56226 R21 3.49833 0.00030 0.00085 -0.00008 0.00076 3.49909 R22 2.06887 0.00001 -0.00011 0.00005 -0.00006 2.06881 R23 2.06280 0.00011 0.00016 -0.00002 0.00014 2.06294 R24 4.40774 -0.00083 -0.00024 -0.00065 -0.00088 4.40686 R25 2.74878 0.00004 0.00002 0.00002 0.00004 2.74882 R26 1.91184 0.00003 0.00003 0.00002 0.00005 1.91188 R27 2.58696 -0.00002 0.00015 -0.00001 0.00014 2.58710 R28 2.91082 0.00013 0.00029 0.00013 0.00042 2.91124 R29 2.93612 -0.00004 -0.00008 0.00014 0.00006 2.93619 R30 2.06790 -0.00010 -0.00010 -0.00008 -0.00018 2.06771 R31 2.33844 -0.00002 -0.00006 0.00004 -0.00002 2.33842 R32 2.53970 -0.00004 -0.00010 0.00007 -0.00003 2.53967 R33 2.82358 -0.00001 -0.00015 0.00001 -0.00013 2.82345 R34 2.07326 0.00000 0.00004 -0.00003 0.00002 2.07328 R35 2.06954 -0.00002 0.00004 -0.00000 0.00003 2.06958 R36 2.61728 0.00023 -0.00005 0.00016 0.00012 2.61739 R37 2.59256 -0.00027 -0.00013 -0.00012 -0.00025 2.59231 R38 2.55253 0.00022 0.00001 0.00008 0.00008 2.55261 R39 1.91309 -0.00001 -0.00004 -0.00001 -0.00005 1.91304 R40 2.61186 -0.00008 0.00027 -0.00005 0.00022 2.61208 R41 2.04120 0.00000 -0.00001 0.00000 -0.00001 2.04119 R42 2.50559 0.00002 -0.00006 0.00000 -0.00006 2.50553 R43 2.04044 -0.00002 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-0.01784 0.00445 -0.01339 -1.84581 D212 0.27940 -0.00000 -0.01603 0.00409 -0.01194 0.26746 D213 2.41195 -0.00003 -0.01732 0.00421 -0.01311 2.39885 D214 1.27678 -0.00003 -0.01698 0.00315 -0.01384 1.26294 D215 -2.89458 -0.00001 -0.01517 0.00278 -0.01239 -2.90697 D216 -0.76202 -0.00004 -0.01646 0.00291 -0.01356 -0.77558 Item Value Threshold Converged? Maximum Force 0.003849 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.221034 0.001800 NO RMS Displacement 0.039287 0.001200 NO Predicted change in Energy=-4.130694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:29:40 2025, MaxMem= 4026531840 cpu: 2.8 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.222716 5.128882 -0.641167 2 6 0 1.980461 5.088011 -1.403857 3 6 0 1.495272 6.534200 -1.549169 4 8 0 1.373759 7.255575 -0.542078 5 6 0 0.925270 4.204883 -0.702101 6 16 0 -0.592606 3.960675 -1.733829 7 1 0 3.269395 5.783180 0.128799 8 1 0 2.219314 4.656068 -2.378355 9 1 0 1.394517 3.236765 -0.505658 10 1 0 0.665718 4.654723 0.260183 11 7 0 -0.684314 9.040285 0.694182 12 6 0 -1.450999 8.042432 1.437542 13 6 0 -0.633948 7.466040 2.614216 14 8 0 -1.053582 7.524149 3.770802 15 6 0 -1.961406 6.973722 0.450564 16 16 0 -2.887324 5.582420 1.247760 17 1 0 0.049699 8.697570 0.079000 18 1 0 -2.289537 8.567522 1.895909 19 1 0 -2.612462 7.479614 -0.269656 20 1 0 -1.117954 6.562052 -0.106969 21 7 0 -2.947159 -3.792623 1.890734 22 6 0 -3.251771 -2.378094 1.741677 23 6 0 -4.146541 -2.080936 0.523312 24 8 0 -4.886330 -1.089020 0.532069 25 6 0 -1.918654 -1.582547 1.677785 26 6 0 -2.077031 -0.098256 1.613394 27 7 0 -2.539013 0.675247 2.665377 28 6 0 -1.845220 0.793786 0.597357 29 6 0 -2.583308 1.964583 2.265041 30 7 0 -2.169705 2.072492 1.009962 31 1 0 -1.982560 -4.093144 1.837596 32 1 0 -3.835975 -2.050155 2.606782 33 1 0 -1.332693 -1.860394 2.562742 34 1 0 -1.347313 -1.903072 0.800153 35 1 0 -2.792712 0.344662 3.587969 36 1 0 -1.473225 0.598961 -0.397825 37 1 0 -2.906973 2.779400 2.895215 38 7 0 -7.358698 0.330650 -0.270593 39 6 0 -7.746392 0.561209 -1.650843 40 6 0 -8.684704 -0.515993 -2.235731 41 8 0 -8.982700 -0.499687 -3.431056 42 6 0 -6.513340 0.714059 -2.578429 43 6 0 -5.608191 1.842814 -2.205320 44 7 0 -5.750019 3.143031 -2.661164 45 6 0 -4.526164 1.883726 -1.363477 46 6 0 -4.781067 3.904507 -2.105917 47 7 0 -4.018021 3.168172 -1.307800 48 1 0 -6.556990 -0.274744 -0.089415 49 1 0 -8.323086 1.492238 -1.653997 50 1 0 -5.934014 -0.215858 -2.548250 51 1 0 -6.880546 0.824709 -3.602352 52 1 0 -6.451265 3.473615 -3.311829 53 1 0 -4.100276 1.075038 -0.790036 54 1 0 -4.662831 4.959556 -2.301610 55 30 0 -2.340980 3.829545 -0.190017 56 6 0 4.260240 4.278360 -0.879234 57 8 0 4.232183 3.436642 -1.779491 58 6 0 5.458887 4.434119 0.040238 59 1 0 6.359669 4.549069 -0.570090 60 1 0 5.378701 5.283781 0.723418 61 1 0 5.575232 3.517906 0.628892 62 7 0 1.247848 6.977345 -2.788237 63 1 0 1.296152 6.367187 -3.591783 64 1 0 0.885770 7.913882 -2.921354 65 6 0 -0.936818 10.375653 0.758124 66 8 0 -1.819344 10.865692 1.468202 67 6 0 -0.052020 11.243415 -0.123232 68 1 0 0.415841 12.015818 0.495079 69 1 0 0.728455 10.682557 -0.644746 70 1 0 -0.677939 11.751636 -0.864479 71 7 0 0.556632 6.904526 2.289160 72 1 0 0.940611 6.936020 1.347585 73 1 0 1.148869 6.574264 3.039688 74 6 0 -3.896195 -4.665002 2.351754 75 8 0 -5.059056 -4.305355 2.531794 76 6 0 -3.429868 -6.084901 2.607088 77 1 0 -4.045549 -6.772162 2.018726 78 1 0 -2.377619 -6.249328 2.361415 79 1 0 -3.589183 -6.322860 3.663788 80 7 0 -4.023257 -2.909513 -0.527603 81 1 0 -3.471940 -3.754175 -0.464486 82 1 0 -4.596417 -2.765712 -1.348566 83 6 0 -7.799025 1.141051 0.742358 84 8 0 -8.646102 2.019573 0.570841 85 6 0 -7.202164 0.852569 2.108367 86 1 0 -7.956883 0.354621 2.728263 87 1 0 -6.312744 0.220633 2.057264 88 1 0 -6.955499 1.802076 2.592001 89 7 0 -9.151759 -1.431656 -1.360721 90 1 0 -8.885300 -1.406913 -0.387157 91 1 0 -9.795929 -2.141952 -1.680518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0686143 0.0268469 0.0232097 Leave Link 202 at Sun Jan 5 00:29:40 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7556.0328424513 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6834 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.30D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 479 GePol: Fraction of low-weight points (<1% of avg) = 7.01% GePol: Cavity surface area = 862.101 Ang**2 GePol: Cavity volume = 968.864 Ang**3 Leave Link 301 at Sun Jan 5 00:29:40 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 26807 LenP2D= 82335. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:29:41 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:29:41 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.003993 -0.008148 0.009398 Rot= 1.000000 -0.000071 -0.000007 0.000345 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39239676744 Leave Link 401 at Sun Jan 5 00:29:44 2025, MaxMem= 4026531840 cpu: 67.2 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 140110668. Iteration 1 A*A^-1 deviation from unit magnitude is 1.70D-14 for 1401. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 4875 1404. Iteration 1 A^-1*A deviation from unit magnitude is 1.62D-14 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 4.24D-15 for 5450 4260. E= -3298.68416991677 DIIS: error= 1.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68416991677 IErMin= 1 ErrMin= 1.12D-03 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-03 BMatP= 2.71D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.762 Goal= None Shift= 0.000 GapD= 0.762 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.02D-04 MaxDP=5.79D-03 OVMax= 9.02D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.02D-04 CP: 1.00D+00 E= -3298.68910453321 Delta-E= -0.004934616431 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68910453321 IErMin= 2 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-05 BMatP= 2.71D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.738D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.737D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=8.27D-04 DE=-4.93D-03 OVMax= 1.39D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.20D-05 CP: 1.00D+00 1.09D+00 E= -3298.68915488425 Delta-E= -0.000050351046 Rises=F Damp=F DIIS: error= 6.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68915488425 IErMin= 3 ErrMin= 6.41D-05 ErrMax= 6.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 3.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-01 0.491D+00 0.546D+00 Coeff: -0.368D-01 0.491D+00 0.546D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.05D-06 MaxDP=4.97D-04 DE=-5.04D-05 OVMax= 6.31D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.74D-06 CP: 1.00D+00 1.10D+00 7.04D-01 E= -3298.68916297777 Delta-E= -0.000008093522 Rises=F Damp=F DIIS: error= 4.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68916297777 IErMin= 4 ErrMin= 4.71D-05 ErrMax= 4.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-06 BMatP= 1.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.123D+00 0.356D+00 0.531D+00 Coeff: -0.101D-01 0.123D+00 0.356D+00 0.531D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=2.01D-04 DE=-8.09D-06 OVMax= 3.33D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 1.10D+00 7.57D-01 7.19D-01 E= -3298.68916586126 Delta-E= -0.000002883486 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68916586126 IErMin= 5 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 4.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.136D-01 0.128D+00 0.264D+00 0.596D+00 Coeff: -0.164D-02 0.136D-01 0.128D+00 0.264D+00 0.596D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.01D-07 MaxDP=8.57D-05 DE=-2.88D-06 OVMax= 1.01D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.46D-07 CP: 1.00D+00 1.10D+00 7.80D-01 7.60D-01 7.38D-01 E= -3298.68916602850 Delta-E= -0.000000167242 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68916602850 IErMin= 6 ErrMin= 6.12D-06 ErrMax= 6.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-08 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-03-0.122D-01 0.211D-01 0.745D-01 0.354D+00 0.562D+00 Coeff: 0.613D-03-0.122D-01 0.211D-01 0.745D-01 0.354D+00 0.562D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=2.48D-05 DE=-1.67D-07 OVMax= 3.93D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.10D+00 7.88D-01 7.63D-01 7.82D-01 CP: 6.56D-01 E= -3298.68916606630 Delta-E= -0.000000037802 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68916606630 IErMin= 7 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-09 BMatP= 4.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-03-0.721D-02 0.232D-02 0.208D-01 0.142D+00 0.289D+00 Coeff-Com: 0.553D+00 Coeff: 0.425D-03-0.721D-02 0.232D-02 0.208D-01 0.142D+00 0.289D+00 Coeff: 0.553D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.99D-08 MaxDP=9.10D-06 DE=-3.78D-08 OVMax= 1.11D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.17D-08 CP: 1.00D+00 1.10D+00 7.87D-01 7.70D-01 7.92D-01 CP: 6.68D-01 8.15D-01 E= -3298.68916606827 Delta-E= -0.000000001972 Rises=F Damp=F DIIS: error= 4.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68916606827 IErMin= 8 ErrMin= 4.70D-07 ErrMax= 4.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-10 BMatP= 2.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-03-0.210D-02-0.150D-02 0.847D-03 0.253D-01 0.759D-01 Coeff-Com: 0.307D+00 0.594D+00 Coeff: 0.140D-03-0.210D-02-0.150D-02 0.847D-03 0.253D-01 0.759D-01 Coeff: 0.307D+00 0.594D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=2.66D-06 DE=-1.97D-09 OVMax= 4.46D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 1.10D+00 7.87D-01 7.70D-01 7.99D-01 CP: 6.87D-01 8.71D-01 8.35D-01 E= -3298.68916606876 Delta-E= -0.000000000487 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68916606876 IErMin= 9 ErrMin= 1.90D-07 ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-11 BMatP= 4.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-04-0.920D-04-0.120D-02-0.274D-02-0.748D-02-0.154D-02 Coeff-Com: 0.884D-01 0.334D+00 0.591D+00 Coeff: 0.159D-04-0.920D-04-0.120D-02-0.274D-02-0.748D-02-0.154D-02 Coeff: 0.884D-01 0.334D+00 0.591D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.29D-06 DE=-4.87D-10 OVMax= 1.38D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.86D-09 CP: 1.00D+00 1.10D+00 7.87D-01 7.70D-01 7.98D-01 CP: 6.94D-01 8.98D-01 8.78D-01 7.26D-01 E= -3298.68916606832 Delta-E= 0.000000000438 Rises=F Damp=F DIIS: error= 7.20D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3298.68916606876 IErMin=10 ErrMin= 7.20D-08 ErrMax= 7.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-12 BMatP= 6.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-05 0.199D-03-0.478D-03-0.159D-02-0.721D-02-0.103D-01 Coeff-Com: 0.972D-02 0.107D+00 0.316D+00 0.587D+00 Coeff: -0.775D-05 0.199D-03-0.478D-03-0.159D-02-0.721D-02-0.103D-01 Coeff: 0.972D-02 0.107D+00 0.316D+00 0.587D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.30D-09 MaxDP=4.18D-07 DE= 4.38D-10 OVMax= 4.75D-07 Error on total polarization charges = 0.01289 SCF Done: E(RB3LYP) = -3298.68916607 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0283 KE= 3.207784404062D+03 PE=-2.288102046456D+04 EE= 8.818514051980D+03 Leave Link 502 at Sun Jan 5 00:30:59 2025, MaxMem= 4026531840 cpu: 1684.1 elap: 74.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:30:59 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= 42778 NPrTT= 267116 LenC2= 26807 LenP2D= 82335. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 316 Leave Link 701 at Sun Jan 5 00:31:02 2025, MaxMem= 4026531840 cpu: 71.1 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:31:02 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:31:14 2025, MaxMem= 4026531840 cpu: 301.1 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.96871486D+00-9.36254043D+00-1.87384911D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000149687 -0.000026010 -0.000023662 2 6 0.000198792 0.000142902 -0.000021142 3 6 -0.000016034 -0.000134789 0.000036593 4 8 -0.000017919 0.000100468 0.000028356 5 6 -0.000238330 -0.000002551 0.000059502 6 16 -0.000156336 -0.000048007 -0.000221251 7 1 0.000051860 -0.000010892 -0.000014914 8 1 0.000009001 0.000005089 0.000027216 9 1 0.000021095 -0.000011148 -0.000006864 10 1 0.000029741 -0.000026593 0.000015328 11 7 -0.000012398 0.000001916 -0.000167765 12 6 0.000034546 -0.000051606 0.000053343 13 6 -0.000067302 -0.000106707 0.000208273 14 8 0.000036249 0.000017760 -0.000120379 15 6 -0.000003882 0.000065073 0.000197352 16 16 0.000009365 -0.000073758 -0.000312001 17 1 0.000020949 -0.000015267 0.000003363 18 1 -0.000015644 0.000024097 -0.000011497 19 1 -0.000030217 0.000000672 0.000008188 20 1 0.000018079 -0.000034411 -0.000001909 21 7 0.000014254 -0.000033942 -0.000031639 22 6 0.000023106 0.000025850 0.000073152 23 6 -0.000019285 -0.000143488 -0.000047469 24 8 0.000160622 0.000010342 -0.000045406 25 6 0.000045244 0.000080286 0.000020559 26 6 0.000007626 -0.000027084 0.000022271 27 7 0.000003229 0.000006697 0.000015468 28 6 0.000173747 -0.000010591 -0.000005509 29 6 0.000001427 -0.000057267 -0.000001674 30 7 -0.000361496 0.000460338 0.000273332 31 1 0.000009387 0.000035300 0.000078320 32 1 -0.000002196 -0.000025654 -0.000019992 33 1 0.000006088 -0.000021138 -0.000015081 34 1 -0.000017352 -0.000013684 -0.000014665 35 1 -0.000013671 0.000014872 -0.000018637 36 1 0.000003933 0.000011105 -0.000003998 37 1 -0.000011326 -0.000010235 -0.000005870 38 7 0.000013047 0.000027997 0.000018733 39 6 0.000075573 0.000195318 0.000136326 40 6 -0.000177049 0.000042259 0.000076796 41 8 0.000032733 -0.000041609 -0.000026604 42 6 0.000102606 -0.000164506 -0.000194169 43 6 -0.000033758 0.000004553 0.000108244 44 7 -0.000014434 0.000003346 -0.000047121 45 6 0.000017159 -0.000022057 0.000051539 46 6 -0.000132385 -0.000091448 0.000088086 47 7 0.000064698 0.000185738 0.000027096 48 1 -0.000051639 -0.000016220 -0.000025695 49 1 -0.000006546 -0.000004457 -0.000025145 50 1 -0.000034225 0.000011957 0.000010494 51 1 -0.000018134 0.000004454 0.000042185 52 1 0.000007779 0.000032491 0.000005398 53 1 -0.000002405 -0.000005169 -0.000007586 54 1 0.000033734 0.000003314 -0.000011263 55 30 0.000331852 -0.000402460 -0.000097733 56 6 0.000087476 0.000113782 -0.000130391 57 8 -0.000014101 -0.000082302 0.000041292 58 6 -0.000016325 -0.000056409 0.000058684 59 1 -0.000013734 0.000024240 -0.000012244 60 1 0.000001069 0.000002751 0.000002792 61 1 0.000005380 0.000002734 -0.000011392 62 7 0.000043598 0.000039762 -0.000002845 63 1 -0.000009882 -0.000005981 0.000021201 64 1 -0.000023449 -0.000003213 0.000003415 65 6 0.000055708 0.000102333 0.000205041 66 8 -0.000038307 -0.000019416 -0.000045626 67 6 -0.000048805 -0.000044448 -0.000043832 68 1 0.000023051 -0.000006348 0.000004132 69 1 0.000000730 0.000007752 -0.000003292 70 1 0.000002824 0.000022289 0.000010787 71 7 0.000071086 0.000056996 -0.000037908 72 1 0.000049107 -0.000023373 -0.000019255 73 1 -0.000017285 -0.000035380 0.000024345 74 6 -0.000129975 -0.000150159 -0.000301176 75 8 0.000040379 0.000067223 0.000130994 76 6 0.000030247 0.000025953 0.000099841 77 1 -0.000006661 0.000034083 -0.000005744 78 1 0.000007060 -0.000004059 -0.000013908 79 1 0.000027309 -0.000027447 0.000002797 80 7 -0.000024561 0.000103166 -0.000014530 81 1 0.000030615 0.000019846 0.000015280 82 1 -0.000017858 -0.000013533 0.000008823 83 6 -0.000078124 -0.000181461 -0.000051530 84 8 -0.000026921 0.000100683 -0.000003082 85 6 0.000041131 -0.000000036 0.000002313 86 1 -0.000009051 0.000017873 -0.000007756 87 1 -0.000051864 0.000018036 0.000006810 88 1 0.000010142 0.000008521 0.000000164 89 7 0.000035161 0.000034928 -0.000069106 90 1 0.000003629 -0.000005752 -0.000011474 91 1 0.000007328 -0.000025082 0.000007506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460338 RMS 0.000085699 Leave Link 716 at Sun Jan 5 00:31:15 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 0.000737987 RMS 0.000109253 Search for a local minimum. Step number 52 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10925D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 DE= -4.14D-05 DEPred=-4.13D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 5.5869D-01 5.6609D-01 Trust test= 1.00D+00 RLast= 1.89D-01 DXMaxT set to 5.59D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 ITU= -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 ITU= 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00040 0.00111 0.00250 0.00310 0.00341 Eigenvalues --- 0.00396 0.00452 0.00461 0.00482 0.00488 Eigenvalues --- 0.00491 0.00547 0.00573 0.00659 0.00664 Eigenvalues --- 0.00702 0.00756 0.00825 0.00883 0.01017 Eigenvalues --- 0.01117 0.01307 0.01369 0.01384 0.01411 Eigenvalues --- 0.01423 0.01437 0.01502 0.01537 0.01561 Eigenvalues --- 0.01628 0.01862 0.01954 0.02060 0.02089 Eigenvalues --- 0.02109 0.02150 0.02190 0.02194 0.02230 Eigenvalues --- 0.02275 0.02296 0.02328 0.02355 0.02405 Eigenvalues --- 0.02413 0.02456 0.02486 0.02519 0.02531 Eigenvalues --- 0.02534 0.02564 0.02728 0.02928 0.02990 Eigenvalues --- 0.03200 0.03297 0.03581 0.03770 0.04076 Eigenvalues --- 0.04141 0.04433 0.04613 0.04649 0.04763 Eigenvalues --- 0.04950 0.05047 0.05233 0.05283 0.05387 Eigenvalues --- 0.05510 0.05553 0.05915 0.05972 0.06052 Eigenvalues --- 0.06301 0.06364 0.06574 0.06670 0.06810 Eigenvalues --- 0.06920 0.06950 0.06952 0.07018 0.07043 Eigenvalues --- 0.07531 0.07585 0.07589 0.07594 0.07744 Eigenvalues --- 0.09287 0.09553 0.09694 0.10326 0.11062 Eigenvalues --- 0.11369 0.11510 0.11831 0.12299 0.12799 Eigenvalues --- 0.13064 0.13256 0.14038 0.14734 0.14814 Eigenvalues --- 0.15166 0.15201 0.15521 0.15698 0.15874 Eigenvalues --- 0.15906 0.15940 0.15968 0.15974 0.15981 Eigenvalues --- 0.15989 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16009 0.16014 0.16024 0.16037 0.16049 Eigenvalues --- 0.16059 0.16105 0.16157 0.16214 0.16385 Eigenvalues --- 0.16884 0.17422 0.17545 0.17796 0.18189 Eigenvalues --- 0.18857 0.19388 0.20139 0.20780 0.21182 Eigenvalues --- 0.21778 0.22006 0.22054 0.22174 0.22570 Eigenvalues --- 0.22753 0.22854 0.23446 0.23488 0.23696 Eigenvalues --- 0.23893 0.24107 0.24590 0.24725 0.24822 Eigenvalues --- 0.24955 0.24974 0.25009 0.25018 0.25072 Eigenvalues --- 0.25117 0.25167 0.25283 0.25430 0.25610 Eigenvalues --- 0.25838 0.25973 0.26483 0.28141 0.29015 Eigenvalues --- 0.29037 0.29293 0.29393 0.29507 0.29669 Eigenvalues --- 0.30401 0.31180 0.31507 0.31530 0.31560 Eigenvalues --- 0.31629 0.31925 0.32614 0.32807 0.33379 Eigenvalues --- 0.33452 0.33779 0.34713 0.34755 0.34793 Eigenvalues --- 0.34796 0.34810 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34819 0.34842 0.35010 Eigenvalues --- 0.35827 0.35852 0.35933 0.35979 0.35997 Eigenvalues --- 0.36012 0.36030 0.36041 0.36070 0.36075 Eigenvalues --- 0.36097 0.36113 0.36131 0.36149 0.36361 Eigenvalues --- 0.36447 0.37149 0.38221 0.41794 0.43219 Eigenvalues --- 0.44922 0.45780 0.45961 0.45968 0.45973 Eigenvalues --- 0.45978 0.45980 0.45989 0.46007 0.46417 Eigenvalues --- 0.47891 0.48228 0.50828 0.51244 0.51309 Eigenvalues --- 0.51371 0.51485 0.51658 0.53286 0.54076 Eigenvalues --- 0.54139 0.54596 0.54990 0.55437 0.55915 Eigenvalues --- 0.56139 0.56440 0.57388 0.58298 0.58430 Eigenvalues --- 0.59795 0.73131 0.91505 0.91541 0.91652 Eigenvalues --- 0.93072 0.97006 0.97435 0.97748 0.98146 Eigenvalues --- 2.37196 3.08169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-6.33780756D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -4.14D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1154025804D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.21D-06 Info= 0 Equed=N FErr= 2.86D-11 BErr= 5.20D-17 Old DIIS coefficients: 1.25574 0.20252 -2.96666 2.36018 -0.08291 Old DIIS coefficients: -0.20118 0.80362 -0.61474 -0.17716 0.42060 DidBck=F Rises=F RFO-DIIS coefs: 0.94972 0.15316 -2.00000 1.78501 -0.06271 RFO-DIIS coefs: -0.15215 0.60778 -0.46493 -0.13399 0.31810 Iteration 1 RMS(Cart)= 0.03959674 RMS(Int)= 0.00024986 Iteration 2 RMS(Cart)= 0.00091807 RMS(Int)= 0.00001663 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001663 ITry= 1 IFail=0 DXMaxC= 1.85D-01 DCOld= 1.00D+10 DXMaxT= 5.59D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75574 -0.00008 -0.00016 -0.00028 -0.00045 2.75529 R2 1.91146 -0.00002 -0.00004 -0.00001 -0.00006 1.91140 R3 2.57483 0.00004 0.00007 0.00012 0.00019 2.57502 R4 2.89565 -0.00001 -0.00015 0.00011 -0.00004 2.89561 R5 2.91888 0.00015 0.00013 0.00034 0.00047 2.91935 R6 2.06428 -0.00002 -0.00013 -0.00008 -0.00021 2.06407 R7 2.35222 0.00008 -0.00010 -0.00012 -0.00023 2.35199 R8 2.53032 -0.00001 0.00010 0.00018 0.00028 2.53060 R9 3.49883 0.00001 -0.00003 -0.00021 -0.00024 3.49859 R10 2.06667 0.00002 0.00002 0.00011 0.00012 2.06679 R11 2.06639 -0.00000 0.00012 0.00000 0.00012 2.06651 R12 4.41459 -0.00006 -0.00111 0.00018 -0.00094 4.41365 R13 2.76191 0.00006 -0.00024 0.00049 0.00025 2.76216 R14 1.92221 0.00002 -0.00006 -0.00006 -0.00011 1.92210 R15 2.57104 0.00007 -0.00026 0.00048 0.00022 2.57126 R16 2.91800 0.00010 0.00009 -0.00009 -0.00000 2.91799 R17 2.91336 0.00000 0.00048 -0.00019 0.00029 2.91365 R18 2.06055 0.00002 -0.00005 0.00006 0.00001 2.06056 R19 2.32763 -0.00013 0.00009 -0.00028 -0.00019 2.32744 R20 2.56226 0.00010 -0.00083 0.00036 -0.00047 2.56180 R21 3.49909 -0.00009 0.00058 -0.00022 0.00036 3.49945 R22 2.06881 0.00001 -0.00014 0.00012 -0.00002 2.06879 R23 2.06294 0.00003 0.00007 0.00005 0.00013 2.06307 R24 4.40686 -0.00015 0.00073 -0.00160 -0.00087 4.40599 R25 2.74882 0.00004 -0.00009 0.00007 -0.00002 2.74880 R26 1.91188 -0.00001 0.00001 -0.00005 -0.00004 1.91184 R27 2.58710 0.00003 0.00007 0.00007 0.00014 2.58724 R28 2.91124 -0.00002 0.00035 -0.00004 0.00031 2.91155 R29 2.93619 -0.00009 -0.00021 0.00033 0.00011 2.93630 R30 2.06771 -0.00002 -0.00009 0.00001 -0.00008 2.06763 R31 2.33842 -0.00009 -0.00008 0.00002 -0.00007 2.33836 R32 2.53967 -0.00008 -0.00013 0.00006 -0.00007 2.53960 R33 2.82345 0.00004 -0.00009 0.00007 -0.00003 2.82342 R34 2.07328 -0.00000 0.00004 -0.00003 0.00001 2.07329 R35 2.06958 0.00000 0.00002 0.00005 0.00007 2.06965 R36 2.61739 0.00007 -0.00009 0.00013 0.00005 2.61744 R37 2.59231 -0.00008 -0.00012 -0.00009 -0.00021 2.59210 R38 2.55261 0.00009 -0.00005 0.00013 0.00008 2.55269 R39 1.91304 -0.00002 -0.00003 -0.00003 -0.00006 1.91298 R40 2.61208 0.00002 0.00024 -0.00011 0.00013 2.61221 R41 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R42 2.50553 0.00001 0.00000 -0.00001 -0.00001 2.50552 R43 2.04038 -0.00001 -0.00005 -0.00002 -0.00006 2.04032 R44 4.03381 -0.00017 -0.00566 -0.00004 -0.00570 4.02811 R45 2.74404 -0.00010 -0.00003 -0.00000 -0.00003 2.74401 R46 1.92906 -0.00003 -0.00000 -0.00011 -0.00011 1.92895 R47 2.58879 -0.00003 0.00000 -0.00010 -0.00010 2.58870 R48 2.91710 0.00007 -0.00012 0.00029 0.00018 2.91727 R49 2.93011 0.00014 -0.00004 0.00007 0.00002 2.93013 R50 2.06957 -0.00000 0.00007 -0.00007 -0.00000 2.06957 R51 2.32818 0.00002 -0.00001 0.00002 0.00001 2.32819 R52 2.55094 -0.00006 -0.00003 -0.00014 -0.00017 2.55076 R53 2.82360 0.00010 -0.00007 0.00005 -0.00002 2.82358 R54 2.07119 -0.00003 0.00003 -0.00010 -0.00007 2.07112 R55 2.06621 -0.00003 -0.00007 -0.00008 -0.00015 2.06606 R56 2.61744 -0.00006 0.00014 0.00007 0.00020 2.61765 R57 2.59186 0.00028 -0.00003 0.00001 -0.00001 2.59185 R58 2.55429 -0.00017 0.00007 -0.00011 -0.00004 2.55425 R59 1.91264 0.00000 0.00001 0.00000 0.00001 1.91265 R60 2.61241 0.00021 0.00007 0.00010 0.00017 2.61258 R61 2.03897 -0.00000 0.00009 -0.00004 0.00006 2.03903 R62 2.50802 -0.00005 -0.00016 -0.00003 -0.00019 2.50782 R63 2.04003 0.00001 0.00001 0.00002 0.00003 2.04006 R64 4.00841 0.00006 0.00166 -0.00172 -0.00006 4.00835 R65 2.32961 0.00003 0.00003 -0.00001 0.00002 2.32963 R66 2.86992 0.00001 -0.00013 0.00012 -0.00001 2.86991 R67 2.06761 -0.00000 0.00048 -0.00017 0.00031 2.06792 R68 2.06585 0.00001 -0.00003 0.00003 -0.00000 2.06585 R69 2.06966 -0.00001 -0.00048 0.00013 -0.00035 2.06931 R70 1.90882 -0.00001 0.00006 -0.00007 -0.00001 1.90881 R71 1.91406 0.00000 0.00001 -0.00001 0.00000 1.91407 R72 2.33226 -0.00001 -0.00005 -0.00006 -0.00011 2.33215 R73 2.87379 -0.00000 0.00001 -0.00009 -0.00008 2.87372 R74 2.06820 0.00001 0.00029 -0.00006 0.00023 2.06843 R75 2.06636 -0.00000 -0.00003 -0.00002 -0.00005 2.06632 R76 2.06967 0.00000 -0.00025 0.00006 -0.00019 2.06947 R77 1.92251 0.00004 -0.00005 0.00001 -0.00004 1.92247 R78 1.91144 0.00002 -0.00006 0.00006 -0.00001 1.91143 R79 2.32521 0.00000 -0.00006 0.00002 -0.00004 2.32517 R80 2.86514 0.00000 -0.00002 0.00000 -0.00002 2.86513 R81 2.06799 -0.00002 0.00054 -0.00023 0.00030 2.06829 R82 2.06544 0.00001 0.00003 0.00003 0.00006 2.06551 R83 2.06890 0.00001 -0.00056 0.00019 -0.00037 2.06853 R84 1.90983 0.00000 0.00001 0.00002 0.00003 1.90986 R85 1.91149 -0.00000 0.00003 -0.00004 -0.00001 1.91148 R86 2.32886 0.00009 0.00010 -0.00000 0.00010 2.32896 R87 2.86930 -0.00001 -0.00025 0.00015 -0.00010 2.86920 R88 2.07166 -0.00001 -0.00024 0.00009 -0.00014 2.07152 R89 2.06406 -0.00005 -0.00011 0.00005 -0.00006 2.06400 R90 2.06691 0.00001 0.00027 -0.00012 0.00015 2.06706 R91 1.90801 -0.00001 -0.00000 -0.00001 -0.00001 1.90799 R92 1.91016 0.00001 0.00000 0.00002 0.00003 1.91019 A1 2.04380 0.00003 0.00125 0.00001 0.00127 2.04507 A2 2.14098 0.00003 -0.00060 0.00051 -0.00008 2.14091 A3 2.09629 -0.00006 -0.00049 -0.00040 -0.00088 2.09541 A4 1.86803 0.00001 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D120 -3.13770 0.00007 -0.00041 -0.00020 -0.00061 -3.13831 D121 0.18801 -0.00011 0.00003 -0.00071 -0.00068 0.18734 D122 -0.00281 -0.00001 0.00010 -0.00004 0.00006 -0.00274 D123 2.96110 0.00010 -0.00143 0.00033 -0.00109 2.96001 D124 3.13233 -0.00001 0.00019 0.00087 0.00106 3.13338 D125 -0.18696 0.00009 -0.00134 0.00124 -0.00009 -0.18705 D126 -0.75006 0.00023 0.02220 -0.00048 0.02174 -0.72832 D127 -3.12683 0.00036 0.02505 -0.00260 0.02244 -3.10439 D128 1.14712 0.00039 0.02014 -0.00010 0.02003 1.16715 D129 2.60785 0.00006 0.02337 -0.00100 0.02239 2.63023 D130 0.23108 0.00020 0.02621 -0.00312 0.02309 0.25417 D131 -1.77816 0.00022 0.02131 -0.00062 0.02067 -1.75749 D132 1.49135 -0.00001 0.00028 0.00040 0.00068 1.49204 D133 -0.68082 0.00000 -0.00012 0.00021 0.00009 -0.68073 D134 -2.76355 -0.00005 0.00012 0.00047 0.00059 -2.76296 D135 -1.94272 0.00003 -0.00070 0.00054 -0.00016 -1.94288 D136 2.16829 0.00004 -0.00111 0.00035 -0.00076 2.16753 D137 0.08556 -0.00001 -0.00087 0.00061 -0.00026 0.08530 D138 0.13109 -0.00006 0.00132 0.00024 0.00157 0.13266 D139 -3.04356 -0.00002 0.00457 -0.00146 0.00311 -3.04045 D140 2.98030 -0.00003 0.00036 0.00039 0.00075 2.98105 D141 -0.19435 0.00001 0.00361 -0.00131 0.00229 -0.19206 D142 -3.02292 -0.00009 0.00223 -0.00167 0.00056 -3.02235 D143 0.13510 -0.00015 0.00168 -0.00259 -0.00091 0.13419 D144 -0.82458 0.00014 0.00250 -0.00174 0.00075 -0.82383 D145 2.33344 0.00009 0.00195 -0.00266 -0.00072 2.33272 D146 1.22823 0.00002 0.00274 -0.00224 0.00050 1.22873 D147 -1.89694 -0.00004 0.00219 -0.00317 -0.00097 -1.89791 D148 -1.03833 -0.00011 0.00268 -0.00207 0.00062 -1.03772 D149 1.07140 0.00002 0.00299 -0.00220 0.00078 1.07218 D150 3.08429 0.00001 0.00290 -0.00188 0.00103 3.08531 D151 3.02183 -0.00010 0.00241 -0.00255 -0.00014 3.02169 D152 -1.15162 0.00003 0.00271 -0.00269 0.00002 -1.15160 D153 0.86127 0.00002 0.00263 -0.00236 0.00027 0.86153 D154 1.01003 -0.00005 0.00212 -0.00193 0.00019 1.01022 D155 3.11977 0.00009 0.00242 -0.00207 0.00035 3.12012 D156 -1.15053 0.00007 0.00233 -0.00174 0.00059 -1.14994 D157 -0.01244 0.00002 -0.00415 0.00239 -0.00176 -0.01420 D158 3.10453 0.00005 0.00484 -0.00179 0.00305 3.10758 D159 -3.13700 -0.00004 -0.00473 0.00144 -0.00329 -3.14029 D160 -0.02004 -0.00001 0.00427 -0.00274 0.00152 -0.01851 D161 -1.54182 0.00031 0.00813 -0.00199 0.00614 -1.53569 D162 1.56671 0.00033 0.00815 -0.00433 0.00382 1.57054 D163 2.62790 0.00010 0.00761 -0.00158 0.00603 2.63393 D164 -0.54675 0.00012 0.00763 -0.00392 0.00372 -0.54303 D165 0.58534 0.00007 0.00775 -0.00229 0.00546 0.59080 D166 -2.58931 0.00010 0.00778 -0.00463 0.00315 -2.58616 D167 3.11981 -0.00003 -0.00022 -0.00157 -0.00179 3.11802 D168 -0.03581 0.00002 -0.00004 -0.00101 -0.00104 -0.03686 D169 0.00409 -0.00006 -0.00024 0.00025 0.00001 0.00409 D170 3.13165 -0.00001 -0.00006 0.00082 0.00076 3.13240 D171 -3.11626 -0.00001 0.00040 0.00129 0.00170 -3.11456 D172 0.00667 0.00003 0.00078 0.00001 0.00079 0.00745 D173 -0.00287 -0.00000 0.00042 -0.00071 -0.00029 -0.00316 D174 3.12005 0.00004 0.00079 -0.00200 -0.00120 3.11885 D175 -0.00395 0.00011 -0.00002 0.00031 0.00029 -0.00365 D176 3.13459 0.00001 -0.00075 0.00054 -0.00020 3.13438 D177 -3.13166 0.00005 -0.00020 -0.00026 -0.00045 -3.13211 D178 0.00688 -0.00005 -0.00093 -0.00003 -0.00095 0.00593 D179 0.00059 0.00007 -0.00044 0.00091 0.00047 0.00106 D180 -3.12959 0.00006 0.00203 -0.00370 -0.00164 -3.13123 D181 -3.12365 0.00003 -0.00079 0.00211 0.00131 -3.12234 D182 0.02936 0.00003 0.00168 -0.00250 -0.00080 0.02856 D183 0.00207 -0.00011 0.00027 -0.00074 -0.00046 0.00160 D184 3.13228 -0.00009 -0.00228 0.00386 0.00160 3.13388 D185 -3.13638 -0.00000 0.00103 -0.00097 0.00005 -3.13633 D186 -0.00617 0.00001 -0.00153 0.00363 0.00211 -0.00405 D187 1.75817 0.00026 -0.01236 0.00302 -0.00934 1.74883 D188 -2.16066 0.00017 -0.01397 0.00573 -0.00823 -2.16889 D189 -0.22466 -0.00000 -0.01992 0.00487 -0.01506 -0.23972 D190 -1.36975 0.00025 -0.00934 -0.00251 -0.01185 -1.38159 D191 0.99461 0.00016 -0.01096 0.00021 -0.01074 0.98387 D192 2.93061 -0.00001 -0.01690 -0.00066 -0.01756 2.91304 D193 -2.22489 -0.00000 0.04931 -0.01583 0.03348 -2.19141 D194 -0.09981 -0.00002 0.04743 -0.01554 0.03188 -0.06793 D195 2.01865 -0.00001 0.04936 -0.01623 0.03313 2.05178 D196 0.91711 0.00004 0.04593 -0.01304 0.03289 0.95000 D197 3.04219 0.00003 0.04404 -0.01275 0.03129 3.07348 D198 -1.12253 0.00004 0.04598 -0.01344 0.03254 -1.08999 D199 -2.19747 -0.00000 0.02505 -0.00414 0.02091 -2.17655 D200 -0.07373 -0.00001 0.02409 -0.00396 0.02014 -0.05359 D201 2.04610 -0.00000 0.02517 -0.00433 0.02085 2.06695 D202 0.95009 0.00004 0.02494 -0.00356 0.02138 0.97147 D203 3.07383 0.00003 0.02399 -0.00338 0.02060 3.09443 D204 -1.08953 0.00004 0.02507 -0.00375 0.02131 -1.06822 D205 -2.15198 -0.00005 0.05488 -0.02216 0.03272 -2.11925 D206 -0.02772 -0.00007 0.05256 -0.02181 0.03074 0.00302 D207 2.09141 -0.00006 0.05462 -0.02254 0.03209 2.12350 D208 0.97829 0.00005 0.05167 -0.01928 0.03240 1.01068 D209 3.10254 0.00003 0.04935 -0.01894 0.03042 3.13296 D210 -1.06150 0.00004 0.05142 -0.01966 0.03176 -1.02974 D211 -1.84581 -0.00003 -0.02246 0.00749 -0.01497 -1.86078 D212 0.26746 -0.00003 -0.02038 0.00666 -0.01372 0.25374 D213 2.39885 -0.00002 -0.02188 0.00721 -0.01467 2.38418 D214 1.26294 0.00000 -0.01922 0.00580 -0.01342 1.24952 D215 -2.90697 0.00000 -0.01714 0.00496 -0.01218 -2.91915 D216 -0.77558 0.00001 -0.01864 0.00551 -0.01313 -0.78871 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.185088 0.001800 NO RMS Displacement 0.039279 0.001200 NO Predicted change in Energy=-2.040153D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:31:15 2025, MaxMem= 4026531840 cpu: 2.9 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.231809 5.146986 -0.629470 2 6 0 1.989022 5.081748 -1.389137 3 6 0 1.487890 6.519770 -1.559087 4 8 0 1.358105 7.257514 -0.565120 5 6 0 0.942759 4.199771 -0.672185 6 16 0 -0.571583 3.923904 -1.700895 7 1 0 3.274966 5.814551 0.129190 8 1 0 2.231151 4.635447 -2.356204 9 1 0 1.421792 3.239749 -0.459908 10 1 0 0.678509 4.662705 0.282655 11 7 0 -0.700026 9.039715 0.656056 12 6 0 -1.444506 8.045223 1.426260 13 6 0 -0.606311 7.500471 2.603133 14 8 0 -1.015476 7.571022 3.762665 15 6 0 -1.952997 6.954159 0.462791 16 16 0 -2.844315 5.558087 1.290924 17 1 0 0.027734 8.695419 0.034459 18 1 0 -2.284266 8.567369 1.885767 19 1 0 -2.622226 7.439656 -0.254784 20 1 0 -1.111077 6.547896 -0.101119 21 7 0 -2.965778 -3.817789 1.873298 22 6 0 -3.268671 -2.401386 1.739419 23 6 0 -4.149178 -2.088379 0.514439 24 8 0 -4.889296 -1.096803 0.527556 25 6 0 -1.934706 -1.605517 1.700773 26 6 0 -2.091501 -0.120842 1.641913 27 7 0 -2.573346 0.648245 2.688240 28 6 0 -1.840752 0.775526 0.634366 29 6 0 -2.610463 1.939278 2.292532 30 7 0 -2.173249 2.052570 1.045964 31 1 0 -2.000487 -4.117328 1.828161 32 1 0 -3.863097 -2.084935 2.601781 33 1 0 -1.361538 -1.889450 2.592162 34 1 0 -1.351143 -1.920893 0.829291 35 1 0 -2.845582 0.313759 3.604081 36 1 0 -1.450503 0.585134 -0.354666 37 1 0 -2.947134 2.750885 2.919970 38 7 0 -7.354283 0.340488 -0.262050 39 6 0 -7.741306 0.581180 -1.640741 40 6 0 -8.686290 -0.486739 -2.232124 41 8 0 -8.983921 -0.461575 -3.427391 42 6 0 -6.507451 0.732835 -2.567478 43 6 0 -5.596520 1.854240 -2.186416 44 7 0 -5.736121 3.159549 -2.628517 45 6 0 -4.512172 1.883541 -1.347090 46 6 0 -4.763640 3.912594 -2.068018 47 7 0 -4.000282 3.166044 -1.279919 48 1 0 -6.555723 -0.270098 -0.084766 49 1 0 -8.312601 1.515531 -1.638214 50 1 0 -5.933384 -0.200477 -2.543584 51 1 0 -6.874279 0.852486 -3.590440 52 1 0 -6.438482 3.499049 -3.273371 53 1 0 -4.087458 1.068125 -0.782315 54 1 0 -4.642905 4.969267 -2.253230 55 30 0 -2.319373 3.806844 -0.156042 56 6 0 4.278889 4.305616 -0.858640 57 8 0 4.257188 3.448207 -1.744159 58 6 0 5.480410 4.492951 0.051127 59 1 0 6.371119 4.642952 -0.566623 60 1 0 5.379153 5.334546 0.741452 61 1 0 5.632481 3.576402 0.630699 62 7 0 1.235446 6.938492 -2.805773 63 1 0 1.290411 6.315073 -3.598631 64 1 0 0.862029 7.868136 -2.954929 65 6 0 -0.956618 10.374669 0.714625 66 8 0 -1.827730 10.866539 1.437321 67 6 0 -0.092279 11.239001 -0.190024 68 1 0 0.401122 12.004860 0.416681 69 1 0 0.667420 10.674192 -0.737269 70 1 0 -0.736395 11.755662 -0.909371 71 7 0 0.590039 6.953648 2.275257 72 1 0 0.960135 6.966636 1.327728 73 1 0 1.192890 6.639439 3.024221 74 6 0 -3.919384 -4.696194 2.313179 75 8 0 -5.083395 -4.338344 2.489182 76 6 0 -3.455810 -6.120183 2.550017 77 1 0 -4.044986 -6.794608 1.920782 78 1 0 -2.394391 -6.273707 2.339033 79 1 0 -3.653513 -6.386344 3.593216 80 7 0 -4.013148 -2.903033 -0.545700 81 1 0 -3.461725 -3.747966 -0.487034 82 1 0 -4.576762 -2.748847 -1.371367 83 6 0 -7.789213 1.147800 0.755620 84 8 0 -8.632270 2.031408 0.590145 85 6 0 -7.190277 0.850839 2.118842 86 1 0 -7.950044 0.366720 2.743374 87 1 0 -6.311381 0.204705 2.064022 88 1 0 -6.925218 1.796845 2.599780 89 7 0 -9.157868 -1.405562 -1.363014 90 1 0 -8.889358 -1.389890 -0.389833 91 1 0 -9.804302 -2.111671 -1.687525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0687656 0.0268216 0.0231667 Leave Link 202 at Sun Jan 5 00:31:15 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7556.2211699858 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6830 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.49D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 471 GePol: Fraction of low-weight points (<1% of avg) = 6.90% GePol: Cavity surface area = 861.408 Ang**2 GePol: Cavity volume = 968.150 Ang**3 Leave Link 301 at Sun Jan 5 00:31:15 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26808 LenP2D= 82330. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:31:16 2025, MaxMem= 4026531840 cpu: 21.8 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:31:16 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.003976 -0.008724 0.010516 Rot= 1.000000 -0.000075 0.000047 0.000368 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39235978026 Leave Link 401 at Sun Jan 5 00:31:19 2025, MaxMem= 4026531840 cpu: 67.4 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139946700. Iteration 1 A*A^-1 deviation from unit magnitude is 1.55D-14 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 5.65D-15 for 6249 560. Iteration 1 A^-1*A deviation from unit magnitude is 1.44D-14 for 253. Iteration 1 A^-1*A deviation from orthogonality is 4.31D-15 for 4911 1420. E= -3298.68440708791 DIIS: error= 9.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68440708791 IErMin= 1 ErrMin= 9.97D-04 ErrMax= 9.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-03 BMatP= 2.52D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.763 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=5.31D-03 OVMax= 9.01D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.00D-04 CP: 1.00D+00 E= -3298.68909127005 Delta-E= -0.004684182142 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68909127005 IErMin= 2 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 2.52D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.739D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.738D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=6.57D-04 DE=-4.68D-03 OVMax= 1.44D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 1.09D+00 E= -3298.68914223929 Delta-E= -0.000050969233 Rises=F Damp=F DIIS: error= 6.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68914223929 IErMin= 3 ErrMin= 6.89D-05 ErrMax= 6.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 2.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-01 0.464D+00 0.571D+00 Coeff: -0.352D-01 0.464D+00 0.571D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.80D-06 MaxDP=4.79D-04 DE=-5.10D-05 OVMax= 5.83D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.62D-06 CP: 1.00D+00 1.10D+00 7.26D-01 E= -3298.68914878053 Delta-E= -0.000006541241 Rises=F Damp=F DIIS: error= 5.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68914878053 IErMin= 4 ErrMin= 5.34D-05 ErrMax= 5.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-06 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.123D+00 0.373D+00 0.515D+00 Coeff: -0.102D-01 0.123D+00 0.373D+00 0.515D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=2.21D-04 DE=-6.54D-06 OVMax= 2.94D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 1.00D+00 1.11D+00 7.75D-01 7.36D-01 E= -3298.68915153663 Delta-E= -0.000002756102 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68915153663 IErMin= 5 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 3.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.898D-02 0.121D+00 0.244D+00 0.627D+00 Coeff: -0.133D-02 0.898D-02 0.121D+00 0.244D+00 0.627D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.87D-07 MaxDP=8.37D-05 DE=-2.76D-06 OVMax= 8.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.42D-07 CP: 1.00D+00 1.11D+00 8.03D-01 7.67D-01 7.46D-01 E= -3298.68915167991 Delta-E= -0.000000143282 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68915167991 IErMin= 6 ErrMin= 5.11D-06 ErrMax= 5.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-08 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-03-0.132D-01 0.185D-01 0.712D-01 0.373D+00 0.550D+00 Coeff: 0.696D-03-0.132D-01 0.185D-01 0.712D-01 0.373D+00 0.550D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=2.19D-05 DE=-1.43D-07 OVMax= 3.34D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.11D+00 8.09D-01 7.72D-01 7.98D-01 CP: 6.56D-01 E= -3298.68915171772 Delta-E= -0.000000037808 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68915171772 IErMin= 7 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 4.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-03-0.749D-02 0.803D-03 0.192D-01 0.147D+00 0.287D+00 Coeff-Com: 0.553D+00 Coeff: 0.455D-03-0.749D-02 0.803D-03 0.192D-01 0.147D+00 0.287D+00 Coeff: 0.553D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.30D-08 MaxDP=8.75D-06 DE=-3.78D-08 OVMax= 1.12D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.38D-08 CP: 1.00D+00 1.11D+00 8.08D-01 7.81D-01 8.08D-01 CP: 6.68D-01 8.35D-01 E= -3298.68915171969 Delta-E= -0.000000001970 Rises=F Damp=F DIIS: error= 4.95D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68915171969 IErMin= 8 ErrMin= 4.95D-07 ErrMax= 4.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-10 BMatP= 2.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-03-0.202D-02-0.212D-02-0.128D-03 0.233D-01 0.734D-01 Coeff-Com: 0.304D+00 0.604D+00 Coeff: 0.141D-03-0.202D-02-0.212D-02-0.128D-03 0.233D-01 0.734D-01 Coeff: 0.304D+00 0.604D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=3.07D-06 DE=-1.97D-09 OVMax= 4.95D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.18D-08 CP: 1.00D+00 1.11D+00 8.09D-01 7.80D-01 8.15D-01 CP: 6.89D-01 8.93D-01 8.23D-01 E= -3298.68915171978 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68915171978 IErMin= 9 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-11 BMatP= 4.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-04-0.492D-04-0.137D-02-0.303D-02-0.890D-02-0.809D-03 Coeff-Com: 0.904D-01 0.343D+00 0.581D+00 Coeff: 0.146D-04-0.492D-04-0.137D-02-0.303D-02-0.890D-02-0.809D-03 Coeff: 0.904D-01 0.343D+00 0.581D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.14D-06 DE=-9.28D-11 OVMax= 1.73D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.88D-09 CP: 1.00D+00 1.11D+00 8.09D-01 7.81D-01 8.14D-01 CP: 6.97D-01 9.17D-01 8.64D-01 7.19D-01 E= -3298.68915171977 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 6.37D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3298.68915171978 IErMin=10 ErrMin= 6.37D-08 ErrMax= 6.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-12 BMatP= 6.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-05 0.219D-03-0.505D-03-0.167D-02-0.788D-02-0.968D-02 Coeff-Com: 0.112D-01 0.112D+00 0.316D+00 0.580D+00 Coeff: -0.890D-05 0.219D-03-0.505D-03-0.167D-02-0.788D-02-0.968D-02 Coeff: 0.112D-01 0.112D+00 0.316D+00 0.580D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.47D-09 MaxDP=4.32D-07 DE= 9.09D-12 OVMax= 6.20D-07 Error on total polarization charges = 0.01291 SCF Done: E(RB3LYP) = -3298.68915172 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0283 KE= 3.207787235194D+03 PE=-2.288138596201D+04 EE= 8.818688405106D+03 Leave Link 502 at Sun Jan 5 00:32:33 2025, MaxMem= 4026531840 cpu: 1681.1 elap: 74.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:32:34 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= 42778 NPrTT= 267116 LenC2= 26808 LenP2D= 82330. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 312 Leave Link 701 at Sun Jan 5 00:32:37 2025, MaxMem= 4026531840 cpu: 71.0 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:32:37 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:32:49 2025, MaxMem= 4026531840 cpu: 300.8 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.86660326D+00-9.37665306D+00-1.95047161D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000026004 0.000080060 -0.000017039 2 6 0.000034087 -0.000013726 0.000029075 3 6 0.000138971 -0.000155375 -0.000363257 4 8 0.000167574 0.000078490 -0.000007229 5 6 -0.000083176 0.000006725 -0.000012889 6 16 -0.000234112 -0.000085844 -0.000058594 7 1 0.000009875 -0.000003911 -0.000029317 8 1 0.000011814 0.000038791 -0.000032117 9 1 0.000007154 0.000026958 -0.000009208 10 1 0.000008486 0.000002964 -0.000028659 11 7 -0.000148156 0.000223600 -0.000085901 12 6 0.000028591 0.000049658 -0.000068939 13 6 -0.000005952 -0.000252625 -0.000035552 14 8 -0.000056004 0.000018969 0.000249084 15 6 0.000139767 -0.000009603 0.000120864 16 16 -0.000017965 0.000199099 -0.000146902 17 1 0.000040588 -0.000043447 0.000063344 18 1 -0.000013092 0.000024861 0.000018087 19 1 -0.000014421 -0.000011460 0.000002497 20 1 -0.000032037 0.000012594 0.000011964 21 7 -0.000005472 -0.000032796 -0.000027328 22 6 -0.000011253 0.000020511 -0.000022599 23 6 -0.000012833 -0.000137283 0.000027062 24 8 0.000162407 -0.000019095 -0.000030570 25 6 0.000019833 0.000011071 0.000028860 26 6 -0.000041927 -0.000008316 0.000060756 27 7 0.000005783 0.000013826 -0.000022646 28 6 0.000130197 0.000024481 -0.000109298 29 6 -0.000029470 -0.000086545 -0.000004743 30 7 -0.000199369 0.000052586 0.000152667 31 1 0.000003661 0.000021027 0.000021022 32 1 0.000020088 0.000040307 0.000009895 33 1 -0.000004687 0.000005278 0.000000592 34 1 0.000018663 0.000017847 -0.000016524 35 1 -0.000017150 -0.000025276 -0.000031312 36 1 0.000015543 -0.000001713 0.000004627 37 1 0.000020106 0.000005501 0.000017245 38 7 -0.000108117 0.000010249 0.000022730 39 6 -0.000007993 0.000232504 0.000118697 40 6 0.000087056 -0.000078145 0.000023232 41 8 -0.000034542 0.000032950 -0.000009423 42 6 0.000088106 -0.000153996 -0.000147368 43 6 -0.000119944 0.000041237 0.000063140 44 7 0.000022105 -0.000031930 0.000014826 45 6 0.000002113 0.000025689 -0.000014702 46 6 -0.000049106 -0.000019015 0.000030870 47 7 -0.000027075 0.000066842 0.000170416 48 1 -0.000031459 -0.000001546 -0.000068008 49 1 0.000001802 0.000013523 -0.000012263 50 1 -0.000021889 0.000020329 0.000008311 51 1 -0.000001314 0.000036373 -0.000028789 52 1 -0.000004308 -0.000044020 0.000000189 53 1 0.000013034 -0.000007667 -0.000037251 54 1 0.000024433 -0.000006682 -0.000016358 55 30 0.000261081 -0.000160892 -0.000094586 56 6 -0.000016886 -0.000080859 0.000032919 57 8 -0.000018260 0.000048037 -0.000013979 58 6 -0.000032787 0.000072082 0.000026976 59 1 0.000012706 -0.000020283 -0.000003478 60 1 0.000026549 -0.000005740 0.000007742 61 1 0.000005291 -0.000007555 -0.000031847 62 7 0.000097200 0.000043186 0.000115690 63 1 -0.000015435 -0.000045124 0.000005799 64 1 -0.000013120 0.000004581 0.000002416 65 6 0.000003665 -0.000175760 0.000026873 66 8 -0.000085755 0.000071072 0.000045760 67 6 0.000023543 -0.000035448 -0.000012205 68 1 0.000007111 0.000006158 0.000002847 69 1 0.000013147 0.000005496 -0.000004572 70 1 -0.000007023 0.000011761 0.000022375 71 7 -0.000001099 -0.000060889 0.000085178 72 1 0.000026390 0.000115397 -0.000051161 73 1 -0.000075911 -0.000025512 0.000028233 74 6 -0.000010263 0.000009291 0.000081085 75 8 0.000001473 -0.000010346 -0.000040132 76 6 0.000067860 0.000002291 -0.000045324 77 1 -0.000024792 -0.000003581 0.000022947 78 1 -0.000018342 -0.000042133 -0.000000476 79 1 -0.000007784 0.000007319 0.000008466 80 7 0.000002355 0.000077482 0.000014868 81 1 0.000022834 0.000019356 -0.000012264 82 1 -0.000002248 -0.000016712 0.000007732 83 6 -0.000081280 -0.000102296 -0.000032100 84 8 0.000014535 0.000023516 -0.000036041 85 6 0.000037801 -0.000014610 0.000009202 86 1 -0.000012006 0.000014445 0.000002287 87 1 -0.000048716 0.000027276 0.000021814 88 1 -0.000001366 0.000005579 0.000017263 89 7 -0.000018849 0.000005042 0.000004335 90 1 -0.000001345 0.000016895 0.000008533 91 1 0.000006721 -0.000003407 0.000001561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363257 RMS 0.000069064 Leave Link 716 at Sun Jan 5 00:32:49 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 0.002494864 RMS 0.000240350 Search for a local minimum. Step number 53 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24035D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 DE= 1.43D-05 DEPred=-2.04D-05 R=-7.03D-01 Trust test=-7.03D-01 RLast= 1.74D-01 DXMaxT set to 2.79D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 ITU= -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 ITU= -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00003 0.00120 0.00288 0.00337 0.00344 Eigenvalues --- 0.00388 0.00433 0.00454 0.00467 0.00491 Eigenvalues --- 0.00495 0.00543 0.00554 0.00659 0.00667 Eigenvalues --- 0.00710 0.00771 0.00851 0.00915 0.01085 Eigenvalues --- 0.01227 0.01316 0.01371 0.01385 0.01414 Eigenvalues --- 0.01427 0.01449 0.01504 0.01538 0.01618 Eigenvalues --- 0.01688 0.01871 0.01967 0.02085 0.02094 Eigenvalues --- 0.02108 0.02162 0.02188 0.02200 0.02240 Eigenvalues --- 0.02266 0.02305 0.02330 0.02359 0.02401 Eigenvalues --- 0.02419 0.02466 0.02499 0.02521 0.02541 Eigenvalues --- 0.02545 0.02568 0.02745 0.02936 0.03018 Eigenvalues --- 0.03225 0.03339 0.03593 0.03784 0.04097 Eigenvalues --- 0.04178 0.04434 0.04620 0.04681 0.04797 Eigenvalues --- 0.05010 0.05038 0.05173 0.05291 0.05397 Eigenvalues --- 0.05492 0.05582 0.05934 0.06001 0.06123 Eigenvalues --- 0.06346 0.06368 0.06575 0.06703 0.06908 Eigenvalues --- 0.06940 0.06954 0.06957 0.07017 0.07185 Eigenvalues --- 0.07541 0.07586 0.07590 0.07608 0.07821 Eigenvalues --- 0.09483 0.09569 0.09703 0.10348 0.11037 Eigenvalues --- 0.11301 0.11472 0.11828 0.12299 0.12690 Eigenvalues --- 0.13084 0.13326 0.14118 0.14735 0.14829 Eigenvalues --- 0.15211 0.15429 0.15621 0.15720 0.15832 Eigenvalues --- 0.15920 0.15933 0.15953 0.15976 0.15986 Eigenvalues --- 0.15991 0.15996 0.15997 0.15999 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16007 Eigenvalues --- 0.16010 0.16018 0.16026 0.16052 0.16053 Eigenvalues --- 0.16062 0.16125 0.16146 0.16222 0.16524 Eigenvalues --- 0.16895 0.17434 0.17646 0.17908 0.18212 Eigenvalues --- 0.18951 0.19421 0.20582 0.20795 0.21267 Eigenvalues --- 0.21791 0.22028 0.22076 0.22186 0.22575 Eigenvalues --- 0.22756 0.22868 0.23491 0.23498 0.23709 Eigenvalues --- 0.23932 0.24020 0.24725 0.24755 0.24889 Eigenvalues --- 0.24941 0.24956 0.25010 0.25014 0.25104 Eigenvalues --- 0.25138 0.25167 0.25299 0.25371 0.25665 Eigenvalues --- 0.25899 0.26139 0.26396 0.28336 0.28925 Eigenvalues --- 0.29104 0.29300 0.29396 0.29550 0.29847 Eigenvalues --- 0.30413 0.31208 0.31514 0.31540 0.31562 Eigenvalues --- 0.31642 0.31966 0.32787 0.33296 0.33394 Eigenvalues --- 0.33547 0.34611 0.34671 0.34762 0.34793 Eigenvalues --- 0.34808 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34814 0.34815 0.34840 0.34965 0.35641 Eigenvalues --- 0.35828 0.35869 0.35940 0.35974 0.36000 Eigenvalues --- 0.36013 0.36030 0.36049 0.36064 0.36089 Eigenvalues --- 0.36097 0.36113 0.36141 0.36236 0.36435 Eigenvalues --- 0.36490 0.37675 0.38372 0.41949 0.43172 Eigenvalues --- 0.44925 0.45818 0.45962 0.45968 0.45974 Eigenvalues --- 0.45978 0.45981 0.45990 0.46025 0.46556 Eigenvalues --- 0.47910 0.48265 0.50825 0.51244 0.51311 Eigenvalues --- 0.51368 0.51488 0.51672 0.53290 0.54079 Eigenvalues --- 0.54158 0.54596 0.54982 0.55443 0.55964 Eigenvalues --- 0.56133 0.56469 0.57490 0.58255 0.58394 Eigenvalues --- 0.60703 0.73042 0.91502 0.91527 0.91683 Eigenvalues --- 0.93104 0.97153 0.97461 0.97814 0.98172 Eigenvalues --- 2.05535 4.60665 Eigenvalue 1 is 2.99D-05 Eigenvector: D207 D205 D206 D210 D208 1 -0.25356 -0.25104 -0.24354 -0.24129 -0.23877 D209 D70 D69 D195 D68 1 -0.23127 -0.21576 -0.20490 -0.19500 -0.19338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.75695820D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 1.43D-05 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3014267513D-01 NUsed=10 OKEnD=T EnDIS=T InvSVX: RCond= 1.22D-06 Info= 0 Equed=N FErr= 1.86D-10 BErr= 4.71D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.62D-06 Info= 0 Equed=N FErr= 1.62D-10 BErr= 6.24D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.44D-06 Info= 0 Equed=N FErr= 1.17D-10 BErr= 6.80D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.70D-06 Info= 0 Equed=N FErr= 9.82D-11 BErr= 1.02D-16 Old DIIS coefficients: 1.27010 0.31002 0.48137 -2.17755 1.69028 Old DIIS coefficients: -0.67873 0.10452 0.00000 0.00000 0.00000 RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68905847 -3298.68908567 -3298.68910256 -3298.68911045 -3298.68911949 Energies = -3298.68912821 -3298.68914310 -3298.68912465 -3298.68916607 -3298.68915172 Point number 1 has energy -0.3298689058D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68908567 -3298.68910256 -3298.68911045 -3298.68911949 -3298.68912821 Energies = -3298.68914310 -3298.68912465 -3298.68916607 -3298.68915172 Point number 1 has energy -0.3298689086D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68910256 -3298.68911045 -3298.68911949 -3298.68912821 -3298.68914310 Energies = -3298.68912465 -3298.68916607 -3298.68915172 Point number 1 has energy -0.3298689103D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68911045 -3298.68911949 -3298.68912821 -3298.68914310 -3298.68912465 Energies = -3298.68916607 -3298.68915172 Point number 1 has energy -0.3298689110D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68911949 -3298.68912821 -3298.68914310 -3298.68912465 -3298.68916607 Energies = -3298.68915172 Point number 1 has energy -0.3298689119D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68912821 -3298.68914310 -3298.68912465 -3298.68916607 -3298.68915172 Point number 3 has energy -0.3298689125D+04 and has been removed IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.33652 0.66348 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.16276905 RMS(Int)= 0.00365795 Iteration 2 RMS(Cart)= 0.01698062 RMS(Int)= 0.00005820 Iteration 3 RMS(Cart)= 0.00009782 RMS(Int)= 0.00005412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005412 ITry= 1 IFail=0 DXMaxC= 7.15D-01 DCOld= 1.00D+10 DXMaxT= 2.79D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75529 -0.00004 0.00030 -0.00033 -0.00003 2.75526 R2 1.91140 -0.00002 0.00004 0.00021 0.00024 1.91165 R3 2.57502 -0.00003 -0.00013 0.00016 0.00004 2.57506 R4 2.89561 -0.00017 0.00003 -0.00013 -0.00011 2.89551 R5 2.91935 0.00040 -0.00031 0.00031 0.00000 2.91935 R6 2.06407 0.00001 0.00014 0.00014 0.00028 2.06435 R7 2.35199 0.00002 0.00015 -0.00047 -0.00032 2.35167 R8 2.53060 -0.00013 -0.00019 0.00014 -0.00004 2.53056 R9 3.49859 0.00010 0.00016 -0.00064 -0.00048 3.49810 R10 2.06679 -0.00002 -0.00008 0.00025 0.00017 2.06696 R11 2.06651 -0.00003 -0.00008 -0.00019 -0.00027 2.06624 R12 4.41365 0.00031 0.00062 0.00862 0.00924 4.42289 R13 2.76216 -0.00006 -0.00016 0.00100 0.00084 2.76300 R14 1.92210 0.00001 0.00007 -0.00009 -0.00002 1.92208 R15 2.57126 -0.00010 -0.00015 0.00106 0.00092 2.57217 R16 2.91799 0.00021 0.00000 -0.00059 -0.00059 2.91740 R17 2.91365 0.00003 -0.00019 0.00002 -0.00018 2.91347 R18 2.06056 0.00003 -0.00001 -0.00011 -0.00012 2.06045 R19 2.32744 0.00025 0.00013 -0.00094 -0.00081 2.32663 R20 2.56180 -0.00008 0.00031 0.00092 0.00123 2.56303 R21 3.49945 -0.00030 -0.00024 -0.00177 -0.00201 3.49744 R22 2.06879 0.00000 0.00002 0.00023 0.00025 2.06903 R23 2.06307 -0.00004 -0.00008 -0.00031 -0.00039 2.06268 R24 4.40599 0.00029 0.00057 -0.00368 -0.00311 4.40288 R25 2.74880 0.00005 0.00001 -0.00012 -0.00010 2.74869 R26 1.91184 -0.00000 0.00003 -0.00015 -0.00012 1.91172 R27 2.58724 0.00003 -0.00009 -0.00029 -0.00038 2.58686 R28 2.91155 -0.00013 -0.00021 0.00047 0.00027 2.91182 R29 2.93630 -0.00013 -0.00008 0.00062 0.00054 2.93684 R30 2.06763 0.00001 0.00005 -0.00015 -0.00010 2.06754 R31 2.33836 -0.00011 0.00005 0.00004 0.00009 2.33844 R32 2.53960 -0.00006 0.00005 0.00038 0.00042 2.54002 R33 2.82342 0.00005 0.00002 0.00027 0.00029 2.82371 R34 2.07329 -0.00000 -0.00001 -0.00022 -0.00023 2.07306 R35 2.06965 0.00002 -0.00005 0.00000 -0.00004 2.06961 R36 2.61744 -0.00006 -0.00003 0.00073 0.00070 2.61814 R37 2.59210 0.00009 0.00014 -0.00024 -0.00010 2.59200 R38 2.55269 -0.00005 -0.00005 0.00058 0.00053 2.55322 R39 1.91298 -0.00001 0.00004 -0.00006 -0.00002 1.91296 R40 2.61221 0.00013 -0.00008 -0.00096 -0.00104 2.61116 R41 2.04119 0.00000 -0.00000 0.00011 0.00011 2.04130 R42 2.50552 0.00001 0.00001 0.00016 0.00017 2.50569 R43 2.04032 0.00001 0.00004 -0.00004 -0.00000 2.04032 R44 4.02811 0.00012 0.00378 0.00547 0.00925 4.03736 R45 2.74401 -0.00012 0.00002 -0.00028 -0.00026 2.74375 R46 1.92895 -0.00004 0.00007 -0.00040 -0.00033 1.92862 R47 2.58870 -0.00001 0.00006 -0.00008 -0.00001 2.58868 R48 2.91727 -0.00001 -0.00012 0.00035 0.00023 2.91751 R49 2.93013 0.00017 -0.00002 0.00021 0.00019 2.93032 R50 2.06957 0.00001 0.00000 -0.00020 -0.00019 2.06938 R51 2.32819 0.00002 -0.00001 -0.00004 -0.00004 2.32814 R52 2.55076 0.00000 0.00012 -0.00020 -0.00008 2.55068 R53 2.82358 0.00005 0.00002 0.00078 0.00079 2.82437 R54 2.07112 -0.00003 0.00004 0.00002 0.00006 2.07118 R55 2.06606 0.00003 0.00010 -0.00045 -0.00036 2.06570 R56 2.61765 -0.00018 -0.00014 0.00070 0.00057 2.61821 R57 2.59185 0.00029 0.00001 0.00036 0.00036 2.59221 R58 2.55425 -0.00015 0.00003 -0.00051 -0.00048 2.55377 R59 1.91265 -0.00001 -0.00001 0.00011 0.00011 1.91276 R60 2.61258 0.00019 -0.00011 -0.00016 -0.00027 2.61231 R61 2.03903 -0.00001 -0.00004 0.00002 -0.00002 2.03901 R62 2.50782 -0.00000 0.00013 0.00015 0.00028 2.50810 R63 2.04006 -0.00000 -0.00002 0.00005 0.00003 2.04009 R64 4.00835 0.00013 0.00004 -0.00723 -0.00720 4.00115 R65 2.32963 -0.00002 -0.00001 -0.00011 -0.00013 2.32950 R66 2.86991 0.00002 0.00001 0.00014 0.00015 2.87006 R67 2.06792 0.00001 -0.00020 -0.00139 -0.00159 2.06632 R68 2.06585 -0.00000 0.00000 0.00021 0.00021 2.06605 R69 2.06931 -0.00001 0.00023 0.00116 0.00139 2.07070 R70 1.90881 0.00002 0.00001 -0.00043 -0.00042 1.90839 R71 1.91407 0.00001 -0.00000 -0.00008 -0.00009 1.91398 R72 2.33215 0.00011 0.00007 -0.00039 -0.00032 2.33184 R73 2.87372 0.00002 0.00005 -0.00025 -0.00020 2.87352 R74 2.06843 0.00001 -0.00015 -0.00046 -0.00062 2.06781 R75 2.06632 0.00001 0.00003 0.00002 0.00005 2.06637 R76 2.06947 -0.00000 0.00013 0.00046 0.00059 2.07006 R77 1.92247 0.00006 0.00003 -0.00017 -0.00014 1.92233 R78 1.91143 -0.00002 0.00000 0.00029 0.00030 1.91173 R79 2.32517 -0.00001 0.00003 0.00005 0.00008 2.32525 R80 2.86513 0.00004 0.00001 -0.00018 -0.00017 2.86496 R81 2.06829 -0.00000 -0.00020 -0.00174 -0.00194 2.06635 R82 2.06551 -0.00001 -0.00004 0.00018 0.00013 2.06564 R83 2.06853 0.00001 0.00025 0.00156 0.00181 2.07034 R84 1.90986 -0.00000 -0.00002 0.00006 0.00004 1.90990 R85 1.91148 -0.00001 0.00001 -0.00003 -0.00002 1.91146 R86 2.32896 0.00001 -0.00007 0.00001 -0.00006 2.32890 R87 2.86920 0.00002 0.00007 0.00005 0.00012 2.86932 R88 2.07152 0.00000 0.00010 0.00047 0.00057 2.07209 R89 2.06400 -0.00006 0.00004 0.00021 0.00026 2.06426 R90 2.06706 0.00001 -0.00010 -0.00071 -0.00081 2.06625 R91 1.90799 0.00001 0.00001 -0.00003 -0.00002 1.90797 R92 1.91019 -0.00000 -0.00002 0.00007 0.00005 1.91024 A1 2.04507 0.00002 -0.00084 -0.00114 -0.00198 2.04310 A2 2.14091 -0.00003 0.00005 0.00136 0.00141 2.14232 A3 2.09541 0.00001 0.00059 -0.00007 0.00052 2.09592 A4 1.86979 -0.00030 -0.00117 0.00155 0.00039 1.87018 A5 1.94016 -0.00013 -0.00047 0.00043 -0.00004 1.94011 A6 1.86569 0.00014 0.00052 0.00055 0.00107 1.86676 A7 1.94525 0.00066 0.00044 -0.00187 -0.00143 1.94383 A8 1.93667 -0.00020 0.00005 0.00087 0.00092 1.93759 A9 1.90472 -0.00020 0.00059 -0.00137 -0.00077 1.90395 A10 2.09648 0.00002 -0.00050 -0.00034 -0.00084 2.09564 A11 2.04694 -0.00001 0.00020 0.00087 0.00107 2.04800 A12 2.13943 -0.00001 0.00030 -0.00045 -0.00015 2.13928 A13 1.96185 0.00015 0.00081 -0.00188 -0.00107 1.96078 A14 1.86981 -0.00047 0.00003 0.00017 0.00020 1.87001 A15 1.90413 0.00036 -0.00030 0.00131 0.00100 1.90513 A16 1.91273 -0.00000 -0.00016 -0.00067 -0.00083 1.91191 A17 1.92900 -0.00008 -0.00039 0.00152 0.00114 1.93014 A18 1.88384 0.00003 -0.00001 -0.00045 -0.00046 1.88338 A19 1.82558 0.00171 0.00046 0.00470 0.00516 1.83075 A20 2.04446 -0.00002 -0.00003 -0.00144 -0.00209 2.04237 A21 2.15172 -0.00006 0.00004 -0.00075 -0.00133 2.15039 A22 2.08672 0.00008 -0.00023 0.00090 0.00005 2.08677 A23 1.94460 0.00020 -0.00021 -0.00588 -0.00610 1.93850 A24 1.89670 0.00020 0.00082 0.00422 0.00505 1.90175 A25 1.86347 -0.00011 -0.00005 -0.00122 -0.00127 1.86219 A26 1.98847 -0.00026 -0.00099 0.00456 0.00357 1.99204 A27 1.83983 -0.00001 0.00037 -0.00043 -0.00007 1.83976 A28 1.92645 -0.00002 0.00010 -0.00183 -0.00173 1.92471 A29 2.11414 -0.00001 0.00051 -0.00059 -0.00007 2.11406 A30 2.02307 0.00008 -0.00036 0.00131 0.00095 2.02402 A31 2.14598 -0.00007 -0.00015 -0.00073 -0.00088 2.14510 A32 1.99629 -0.00128 -0.00144 -0.00359 -0.00502 1.99127 A33 1.87274 0.00017 0.00024 -0.00017 0.00006 1.87280 A34 1.90898 0.00049 0.00057 0.00278 0.00335 1.91233 A35 1.91051 0.00044 -0.00010 -0.00019 -0.00030 1.91021 A36 1.89825 0.00035 0.00088 0.00089 0.00178 1.90002 A37 1.87328 -0.00011 -0.00009 0.00049 0.00040 1.87367 A38 1.75214 0.00249 0.00124 0.02015 0.02139 1.77353 A39 2.07473 -0.00001 0.00020 -0.00097 -0.00078 2.07394 A40 2.10514 -0.00002 -0.00021 0.00124 0.00102 2.10616 A41 2.08167 0.00002 0.00030 0.00047 0.00077 2.08244 A42 1.97143 0.00004 0.00018 -0.00195 -0.00178 1.96965 A43 1.89892 0.00007 0.00012 -0.00268 -0.00256 1.89637 A44 1.89886 -0.00005 0.00002 0.00205 0.00207 1.90093 A45 1.94636 -0.00014 0.00018 0.00104 0.00121 1.94757 A46 1.83113 0.00008 -0.00003 0.00046 0.00043 1.83156 A47 1.91545 -0.00001 -0.00051 0.00138 0.00088 1.91633 A48 2.09000 -0.00003 0.00005 0.00059 0.00064 2.09064 A49 2.03331 0.00003 0.00002 -0.00033 -0.00031 2.03299 A50 2.15876 0.00000 -0.00007 -0.00019 -0.00026 2.15850 A51 2.00408 0.00019 -0.00028 0.00237 0.00209 2.00618 A52 1.87103 -0.00002 -0.00023 0.00017 -0.00007 1.87096 A53 1.90682 -0.00007 0.00068 -0.00233 -0.00165 1.90517 A54 1.92197 -0.00014 -0.00073 0.00103 0.00030 1.92227 A55 1.88674 0.00000 0.00056 -0.00072 -0.00017 1.88657 A56 1.86880 0.00002 0.00002 -0.00073 -0.00071 1.86809 A57 2.16339 -0.00017 -0.00088 0.00242 0.00154 2.16493 A58 2.29044 0.00019 0.00079 -0.00199 -0.00120 2.28924 A59 1.82929 -0.00001 0.00009 -0.00046 -0.00036 1.82893 A60 1.89542 0.00005 -0.00004 -0.00022 -0.00026 1.89516 A61 2.20622 -0.00005 -0.00009 0.00070 0.00060 2.20683 A62 2.18148 -0.00000 0.00012 -0.00052 -0.00040 2.18108 A63 1.91881 -0.00003 -0.00016 0.00084 0.00068 1.91949 A64 2.24392 0.00001 -0.00010 -0.00053 -0.00063 2.24329 A65 2.12044 0.00002 0.00027 -0.00031 -0.00005 2.12039 A66 1.92626 0.00003 -0.00001 -0.00003 -0.00004 1.92622 A67 2.16128 -0.00002 0.00033 0.00155 0.00188 2.16316 A68 2.19563 -0.00001 -0.00032 -0.00152 -0.00184 2.19380 A69 1.85493 -0.00004 0.00012 -0.00013 -0.00001 1.85493 A70 2.22546 0.00012 0.00302 0.00498 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-0.04952 0.20464 D131 -1.75749 0.00017 -0.01372 -0.01880 -0.03245 -1.78994 D132 1.49204 -0.00001 -0.00045 0.01132 0.01086 1.50290 D133 -0.68073 0.00003 -0.00006 0.01153 0.01147 -0.66926 D134 -2.76296 -0.00005 -0.00039 0.01148 0.01109 -2.75188 D135 -1.94288 0.00004 0.00011 0.01541 0.01552 -1.92737 D136 2.16753 0.00008 0.00050 0.01562 0.01612 2.18366 D137 0.08530 0.00000 0.00017 0.01557 0.01574 0.10104 D138 0.13266 -0.00005 -0.00104 -0.00404 -0.00508 0.12757 D139 -3.04045 -0.00005 -0.00206 -0.00782 -0.00988 -3.05033 D140 2.98105 -0.00002 -0.00050 0.00025 -0.00025 2.98079 D141 -0.19206 -0.00002 -0.00152 -0.00353 -0.00505 -0.19711 D142 -3.02235 -0.00016 -0.00037 -0.01102 -0.01139 -3.03375 D143 0.13419 -0.00014 0.00060 -0.01809 -0.01748 0.11671 D144 -0.82383 0.00013 -0.00050 -0.01190 -0.01240 -0.83622 D145 2.33272 0.00015 0.00047 -0.01896 -0.01849 2.31423 D146 1.22873 -0.00001 -0.00033 -0.01294 -0.01327 1.21546 D147 -1.89791 0.00002 0.00065 -0.02001 -0.01936 -1.91727 D148 -1.03772 -0.00011 -0.00041 -0.00984 -0.01025 -1.04797 D149 1.07218 0.00001 -0.00052 -0.00921 -0.00973 1.06245 D150 3.08531 -0.00000 -0.00068 -0.00971 -0.01039 3.07492 D151 3.02169 -0.00005 0.00009 -0.01062 -0.01053 3.01116 D152 -1.15160 0.00008 -0.00002 -0.00999 -0.01000 -1.16160 D153 0.86153 0.00007 -0.00018 -0.01049 -0.01067 0.85087 D154 1.01022 -0.00002 -0.00012 -0.00875 -0.00887 1.00135 D155 3.12012 0.00010 -0.00023 -0.00811 -0.00835 3.11177 D156 -1.14994 0.00009 -0.00039 -0.00862 -0.00901 -1.15895 D157 -0.01420 -0.00000 0.00117 0.01854 0.01970 0.00550 D158 3.10758 -0.00000 -0.00202 -0.00763 -0.00964 3.09793 D159 -3.14029 0.00002 0.00218 0.01122 0.01340 -3.12690 D160 -0.01851 0.00002 -0.00101 -0.01494 -0.01595 -0.03447 D161 -1.53569 0.00032 -0.00407 -0.01820 -0.02227 -1.55795 D162 1.57054 0.00036 -0.00254 -0.02369 -0.02623 1.54431 D163 2.63393 0.00008 -0.00400 -0.01776 -0.02176 2.61217 D164 -0.54303 0.00013 -0.00247 -0.02326 -0.02572 -0.56876 D165 0.59080 0.00011 -0.00363 -0.01908 -0.02271 0.56810 D166 -2.58616 0.00016 -0.00209 -0.02458 -0.02667 -2.61283 D167 3.11802 -0.00001 0.00119 -0.00464 -0.00345 3.11457 D168 -0.03686 0.00003 0.00069 -0.00081 -0.00012 -0.03698 D169 0.00409 -0.00006 -0.00001 -0.00032 -0.00032 0.00377 D170 3.13240 -0.00002 -0.00050 0.00350 0.00301 3.13541 D171 -3.11456 -0.00003 -0.00113 0.00533 0.00421 -3.11036 D172 0.00745 0.00003 -0.00052 0.00230 0.00177 0.00922 D173 -0.00316 0.00000 0.00019 0.00065 0.00084 -0.00232 D174 3.11885 0.00006 0.00080 -0.00239 -0.00160 3.11725 D175 -0.00365 0.00010 -0.00019 -0.00014 -0.00033 -0.00399 D176 3.13438 -0.00001 0.00014 0.00367 0.00379 3.13818 D177 -3.13211 0.00006 0.00030 -0.00397 -0.00366 -3.13577 D178 0.00593 -0.00004 0.00063 -0.00016 0.00047 0.00639 D179 0.00106 0.00006 -0.00031 -0.00074 -0.00106 0.00000 D180 -3.13123 0.00009 0.00109 -0.00627 -0.00522 -3.13644 D181 -3.12234 0.00000 -0.00087 0.00209 0.00122 -3.12111 D182 0.02856 0.00003 0.00053 -0.00344 -0.00293 0.02562 D183 0.00160 -0.00010 0.00031 0.00053 0.00084 0.00245 D184 3.13388 -0.00012 -0.00106 0.00619 0.00509 3.13897 D185 -3.13633 0.00001 -0.00003 -0.00338 -0.00340 -3.13974 D186 -0.00405 -0.00001 -0.00140 0.00227 0.00084 -0.00321 D187 1.74883 -0.00019 0.00620 0.00737 0.01357 1.76240 D188 -2.16889 0.00050 0.00546 0.02570 0.03110 -2.13779 D189 -0.23972 0.00010 0.00999 0.02646 0.03650 -0.20322 D190 -1.38159 -0.00016 0.00786 0.00066 0.00853 -1.37307 D191 0.98387 0.00053 0.00712 0.01899 0.02606 1.00993 D192 2.91304 0.00013 0.01165 0.01976 0.03146 2.94451 D193 -2.19141 -0.00001 -0.02221 -0.11855 -0.14076 -2.33217 D194 -0.06793 0.00001 -0.02115 -0.11545 -0.13661 -0.20454 D195 2.05178 0.00003 -0.02198 -0.12112 -0.14310 1.90868 D196 0.95000 -0.00003 -0.02182 -0.10993 -0.13176 0.81824 D197 3.07348 -0.00001 -0.02076 -0.10684 -0.12760 2.94588 D198 -1.08999 0.00001 -0.02159 -0.11251 -0.13410 -1.22409 D199 -2.17655 0.00000 -0.01388 -0.03627 -0.05015 -2.22670 D200 -0.05359 0.00001 -0.01336 -0.03548 -0.04884 -0.10243 D201 2.06695 0.00002 -0.01383 -0.03729 -0.05112 2.01583 D202 0.97147 -0.00000 -0.01419 -0.03857 -0.05276 0.91871 D203 3.09443 0.00000 -0.01367 -0.03778 -0.05145 3.04298 D204 -1.06822 0.00001 -0.01414 -0.03959 -0.05373 -1.12195 D205 -2.11925 -0.00004 -0.02171 -0.16177 -0.18348 -2.30274 D206 0.00302 -0.00001 -0.02040 -0.15719 -0.17759 -0.17457 D207 2.12350 0.00000 -0.02129 -0.16380 -0.18509 1.93841 D208 1.01068 -0.00004 -0.02149 -0.15290 -0.17439 0.83629 D209 3.13296 -0.00001 -0.02018 -0.14832 -0.16850 2.96446 D210 -1.02974 0.00000 -0.02107 -0.15494 -0.17601 -1.20575 D211 -1.86078 -0.00002 0.00993 0.05448 0.06441 -1.79636 D212 0.25374 -0.00001 0.00910 0.04920 0.05831 0.31205 D213 2.38418 0.00000 0.00973 0.05203 0.06177 2.44594 D214 1.24952 -0.00001 0.00891 0.05071 0.05961 1.30913 D215 -2.91915 -0.00001 0.00808 0.04543 0.05351 -2.86564 D216 -0.78871 0.00001 0.00871 0.04826 0.05697 -0.73174 Item Value Threshold Converged? Maximum Force 0.002495 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.714948 0.001800 NO RMS Displacement 0.165944 0.001200 NO Predicted change in Energy=-9.352308D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:32:49 2025, MaxMem= 4026531840 cpu: 3.7 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.185385 5.027742 -0.670548 2 6 0 1.945933 5.053197 -1.437968 3 6 0 1.483260 6.512555 -1.500875 4 8 0 1.371604 7.176965 -0.454573 5 6 0 0.871925 4.149385 -0.792827 6 16 0 -0.643589 3.996542 -1.844725 7 1 0 3.237295 5.630813 0.139972 8 1 0 2.180620 4.673299 -2.434942 9 1 0 1.322167 3.162253 -0.654155 10 1 0 0.616585 4.544174 0.194334 11 7 0 -0.626467 9.024405 0.812533 12 6 0 -1.478880 8.022589 1.450919 13 6 0 -0.745641 7.335664 2.623046 14 8 0 -1.206804 7.360463 3.764343 15 6 0 -1.999021 7.048434 0.375074 16 16 0 -3.049287 5.677858 1.041257 17 1 0 0.113759 8.681754 0.204919 18 1 0 -2.310038 8.562336 1.905560 19 1 0 -2.579570 7.636376 -0.343300 20 1 0 -1.154975 6.615664 -0.165033 21 7 0 -2.869354 -3.672530 1.938272 22 6 0 -3.207929 -2.268099 1.769025 23 6 0 -4.087615 -2.009639 0.530628 24 8 0 -4.858097 -1.041444 0.515171 25 6 0 -1.892390 -1.442241 1.718348 26 6 0 -2.080168 0.035995 1.607316 27 7 0 -2.556275 0.836518 2.632980 28 6 0 -1.869263 0.896755 0.560433 29 6 0 -2.626996 2.110183 2.187719 30 7 0 -2.218115 2.182118 0.928435 31 1 0 -1.895624 -3.945847 1.914580 32 1 0 -3.815861 -1.944860 2.619305 33 1 0 -1.322786 -1.683606 2.624294 34 1 0 -1.292439 -1.773981 0.864274 35 1 0 -2.799985 0.534403 3.567898 36 1 0 -1.495817 0.674700 -0.428549 37 1 0 -2.966479 2.940745 2.788260 38 7 0 -7.356241 0.306959 -0.275088 39 6 0 -7.763268 0.498182 -1.655621 40 6 0 -8.704285 -0.597601 -2.200877 41 8 0 -9.025635 -0.605830 -3.390200 42 6 0 -6.541828 0.630979 -2.601665 43 6 0 -5.645311 1.781802 -2.276595 44 7 0 -5.795109 3.060207 -2.789282 45 6 0 -4.569408 1.868239 -1.430057 46 6 0 -4.836768 3.852900 -2.260613 47 7 0 -4.073194 3.158478 -1.426181 48 1 0 -6.543325 -0.281208 -0.088494 49 1 0 -8.344494 1.425999 -1.678079 50 1 0 -5.953336 -0.291965 -2.545821 51 1 0 -6.921733 0.702435 -3.624155 52 1 0 -6.495517 3.359571 -3.455863 53 1 0 -4.142399 1.089112 -0.817797 54 1 0 -4.727683 4.900372 -2.498045 55 30 0 -2.422265 3.899018 -0.326600 56 6 0 4.215196 4.184089 -0.961385 57 8 0 4.184485 3.407753 -1.918443 58 6 0 5.403780 4.254166 -0.018510 59 1 0 6.322512 4.293055 -0.610166 60 1 0 5.373758 5.112794 0.657642 61 1 0 5.435159 3.337879 0.581607 62 7 0 1.240185 7.029040 -2.712230 63 1 0 1.282323 6.466317 -3.549736 64 1 0 0.891828 7.976804 -2.791122 65 6 0 -0.846657 10.363842 0.913108 66 8 0 -1.753114 10.852336 1.593076 67 6 0 0.109085 11.237467 0.115885 68 1 0 0.539061 11.992129 0.781443 69 1 0 0.918861 10.676667 -0.358935 70 1 0 -0.455421 11.766793 -0.659431 71 7 0 0.421528 6.718191 2.313236 72 1 0 0.845780 6.776798 1.390536 73 1 0 0.967428 6.324594 3.068547 74 6 0 -3.806650 -4.569001 2.376131 75 8 0 -4.984489 -4.241994 2.516920 76 6 0 -3.303465 -5.969157 2.667399 77 1 0 -3.969436 -6.692776 2.189354 78 1 0 -2.279176 -6.141956 2.327074 79 1 0 -3.348008 -6.142872 3.748198 80 7 0 -3.919002 -2.844557 -0.509152 81 1 0 -3.348579 -3.674515 -0.424008 82 1 0 -4.481651 -2.727704 -1.341565 83 6 0 -7.800222 1.131029 0.725081 84 8 0 -8.663333 1.991894 0.544079 85 6 0 -7.187578 0.876291 2.090825 86 1 0 -7.911832 0.334467 2.710665 87 1 0 -6.265553 0.292975 2.037345 88 1 0 -6.994195 1.837451 2.574897 89 7 0 -9.139400 -1.505540 -1.301887 90 1 0 -8.861413 -1.455362 -0.332552 91 1 0 -9.788061 -2.223560 -1.594316 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0683202 0.0271194 0.0234958 Leave Link 202 at Sun Jan 5 00:32:50 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7570.2884995210 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6796 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.31D-11 GePol: Maximum weight of points = 0.20640 GePol: Number of points with low weight = 478 GePol: Fraction of low-weight points (<1% of avg) = 7.03% GePol: Cavity surface area = 862.573 Ang**2 GePol: Cavity volume = 970.738 Ang**3 Leave Link 301 at Sun Jan 5 00:32:50 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26934 LenP2D= 82673. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:32:51 2025, MaxMem= 4026531840 cpu: 21.9 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:32:51 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.026829 0.028237 -0.053202 Rot= 0.999999 0.000440 -0.000329 -0.001247 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39225049149 Leave Link 401 at Sun Jan 5 00:32:54 2025, MaxMem= 4026531840 cpu: 67.3 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138556848. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 6766. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 6767 4191. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 6766. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 5984 234. E= -3298.61668375437 DIIS: error= 3.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.61668375437 IErMin= 1 ErrMin= 3.98D-03 ErrMax= 3.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-02 BMatP= 4.03D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.98D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 GapD= 0.758 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.99D-04 MaxDP=2.60D-02 OVMax= 4.49D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.99D-04 CP: 9.99D-01 E= -3298.68826528910 Delta-E= -0.071581534736 Rises=F Damp=F DIIS: error= 6.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68826528910 IErMin= 2 ErrMin= 6.20D-04 ErrMax= 6.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-04 BMatP= 4.03D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.20D-03 Coeff-Com: -0.688D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.684D-01 0.107D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.03D-05 MaxDP=4.24D-03 DE=-7.16D-02 OVMax= 6.56D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.04D-05 CP: 9.99D-01 1.08D+00 E= -3298.68894770395 Delta-E= -0.000682414844 Rises=F Damp=F DIIS: error= 5.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68894770395 IErMin= 3 ErrMin= 5.10D-04 ErrMax= 5.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-04 BMatP= 4.78D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.10D-03 Coeff-Com: -0.370D-01 0.507D+00 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.368D-01 0.504D+00 0.533D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=2.70D-03 DE=-6.82D-04 OVMax= 4.30D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.99D-05 CP: 9.99D-01 1.10D+00 6.64D-01 E= -3298.68913209153 Delta-E= -0.000184387580 Rises=F Damp=F DIIS: error= 3.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68913209153 IErMin= 4 ErrMin= 3.70D-04 ErrMax= 3.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-05 BMatP= 2.58D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 Coeff-Com: -0.111D-01 0.140D+00 0.334D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.171D+00 0.829D+00 Coeff: -0.111D-01 0.140D+00 0.333D+00 0.538D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.10D-03 DE=-1.84D-04 OVMax= 2.08D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.05D-06 CP: 9.99D-01 1.10D+00 7.12D-01 7.14D-01 E= -3298.68917804088 Delta-E= -0.000045949355 Rises=F Damp=F DIIS: error= 7.92D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68917804088 IErMin= 5 ErrMin= 7.92D-05 ErrMax= 7.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-06 BMatP= 6.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-02 0.205D-01 0.128D+00 0.299D+00 0.555D+00 Coeff: -0.212D-02 0.205D-01 0.128D+00 0.299D+00 0.555D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=4.62D-04 DE=-4.59D-05 OVMax= 4.52D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.42D-06 CP: 9.99D-01 1.10D+00 7.35D-01 7.64D-01 7.32D-01 E= -3298.68918246745 Delta-E= -0.000004426567 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68918246745 IErMin= 6 ErrMin= 2.39D-05 ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-07 BMatP= 5.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.546D-03-0.117D-01 0.181D-01 0.808D-01 0.297D+00 0.615D+00 Coeff: 0.546D-03-0.117D-01 0.181D-01 0.808D-01 0.297D+00 0.615D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=9.80D-05 DE=-4.43D-06 OVMax= 1.33D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.94D-07 CP: 9.99D-01 1.10D+00 7.44D-01 7.73D-01 7.65D-01 CP: 6.96D-01 E= -3298.68918298798 Delta-E= -0.000000520535 Rises=F Damp=F DIIS: error= 5.33D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68918298798 IErMin= 7 ErrMin= 5.33D-06 ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-08 BMatP= 5.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-03-0.724D-02 0.379D-03 0.203D-01 0.109D+00 0.307D+00 Coeff-Com: 0.571D+00 Coeff: 0.415D-03-0.724D-02 0.379D-03 0.203D-01 0.109D+00 0.307D+00 Coeff: 0.571D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=4.65D-05 DE=-5.21D-07 OVMax= 5.50D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 9.99D-01 1.10D+00 7.43D-01 7.78D-01 7.77D-01 CP: 7.15D-01 7.81D-01 E= -3298.68918302668 Delta-E= -0.000000038699 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68918302668 IErMin= 8 ErrMin= 2.61D-06 ErrMax= 2.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-09 BMatP= 4.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-03-0.228D-02-0.185D-02 0.103D-02 0.199D-01 0.838D-01 Coeff-Com: 0.308D+00 0.592D+00 Coeff: 0.148D-03-0.228D-02-0.185D-02 0.103D-02 0.199D-01 0.838D-01 Coeff: 0.308D+00 0.592D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=1.58D-05 DE=-3.87D-08 OVMax= 2.21D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.36D-08 CP: 9.99D-01 1.10D+00 7.43D-01 7.79D-01 7.82D-01 CP: 7.33D-01 8.50D-01 7.98D-01 E= -3298.68918303172 Delta-E= -0.000000005040 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68918303172 IErMin= 9 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 6.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-04-0.258D-03-0.124D-02-0.269D-02-0.538D-02 0.174D-02 Coeff-Com: 0.996D-01 0.368D+00 0.540D+00 Coeff: 0.268D-04-0.258D-03-0.124D-02-0.269D-02-0.538D-02 0.174D-02 Coeff: 0.996D-01 0.368D+00 0.540D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.52D-08 MaxDP=5.91D-06 DE=-5.04D-09 OVMax= 8.71D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.39D-08 CP: 9.99D-01 1.10D+00 7.43D-01 7.79D-01 7.82D-01 CP: 7.41D-01 8.71D-01 8.48D-01 6.53D-01 E= -3298.68918303262 Delta-E= -0.000000000891 Rises=F Damp=F DIIS: error= 3.38D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68918303262 IErMin=10 ErrMin= 3.38D-07 ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-05 0.189D-03-0.389D-03-0.156D-02-0.569D-02-0.114D-01 Coeff-Com: 0.669D-02 0.101D+00 0.272D+00 0.639D+00 Coeff: -0.675D-05 0.189D-03-0.389D-03-0.156D-02-0.569D-02-0.114D-01 Coeff: 0.669D-02 0.101D+00 0.272D+00 0.639D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=1.61D-06 DE=-8.91D-10 OVMax= 2.62D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.16D-09 CP: 9.99D-01 1.10D+00 7.43D-01 7.79D-01 7.82D-01 CP: 7.39D-01 8.81D-01 8.72D-01 7.19D-01 7.07D-01 E= -3298.68918303278 Delta-E= -0.000000000162 Rises=F Damp=F DIIS: error= 9.17D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.68918303278 IErMin=11 ErrMin= 9.17D-08 ErrMax= 9.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-05 0.115D-03-0.141D-03-0.687D-03-0.275D-02-0.617D-02 Coeff-Com: -0.177D-02 0.333D-01 0.116D+00 0.349D+00 0.513D+00 Coeff: -0.498D-05 0.115D-03-0.141D-03-0.687D-03-0.275D-02-0.617D-02 Coeff: -0.177D-02 0.333D-01 0.116D+00 0.349D+00 0.513D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.99D-09 MaxDP=4.40D-07 DE=-1.62D-10 OVMax= 5.12D-07 Error on total polarization charges = 0.01303 SCF Done: E(RB3LYP) = -3298.68918303 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0283 KE= 3.207789127283D+03 PE=-2.290947304664D+04 EE= 8.832706236801D+03 Leave Link 502 at Sun Jan 5 00:34:14 2025, MaxMem= 4026531840 cpu: 1816.4 elap: 80.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:34:14 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= 42778 NPrTT= 267116 LenC2= 26934 LenP2D= 82673. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 304 Leave Link 701 at Sun Jan 5 00:34:17 2025, MaxMem= 4026531840 cpu: 71.0 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:34:17 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:34:30 2025, MaxMem= 4026531840 cpu: 301.9 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.30118620D+00-9.21080331D+00-1.48628942D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000102980 0.000227564 0.000012661 2 6 0.000057310 -0.000052428 -0.000024337 3 6 -0.000113942 -0.000166636 -0.000292775 4 8 0.000119078 0.000435024 0.000340436 5 6 -0.000077055 0.000011219 -0.000057660 6 16 -0.000740029 -0.000022870 -0.000239645 7 1 0.000014631 -0.000051881 0.000005397 8 1 0.000068594 0.000132684 0.000088624 9 1 -0.000008906 0.000046982 -0.000011974 10 1 -0.000010800 0.000093768 0.000002373 11 7 -0.000537010 0.000081520 -0.000782676 12 6 0.000433625 0.000297404 0.000064290 13 6 -0.000028238 -0.000685278 -0.000515289 14 8 -0.000171371 0.000070091 0.000640269 15 6 0.000299235 -0.000114964 0.000235092 16 16 -0.000426815 0.000119727 -0.000044251 17 1 0.000246368 -0.000085454 0.000172840 18 1 -0.000005718 0.000035093 -0.000018213 19 1 -0.000086603 -0.000064649 0.000067944 20 1 0.000117934 -0.000011763 -0.000003449 21 7 -0.000021870 -0.000043508 -0.000124469 22 6 0.000077154 0.000025017 -0.000125556 23 6 -0.000127768 -0.000552682 0.000044006 24 8 0.000530461 -0.000090583 0.000053442 25 6 -0.000048121 0.000124293 0.000011938 26 6 -0.000165359 -0.000022043 0.000235740 27 7 -0.000032772 0.000037397 -0.000137760 28 6 0.000460480 0.000087715 -0.000401915 29 6 -0.000010326 -0.000316476 -0.000078171 30 7 -0.000341616 0.000934194 0.000892201 31 1 0.000104313 0.000061118 0.000121289 32 1 0.000000778 0.000112402 0.000087637 33 1 0.000036611 -0.000019867 0.000051162 34 1 0.000040151 0.000001703 -0.000082307 35 1 0.000002380 -0.000097253 -0.000056148 36 1 0.000018322 -0.000008336 0.000033870 37 1 0.000035652 0.000002963 0.000059638 38 7 -0.000412602 0.000065603 0.000070075 39 6 -0.000019490 0.000363215 0.000143232 40 6 0.000549955 -0.000265937 -0.000041315 41 8 -0.000216339 0.000069395 -0.000012906 42 6 0.000064292 -0.000132939 -0.000186616 43 6 -0.000241415 -0.000020375 0.000111409 44 7 0.000071436 -0.000073868 0.000043375 45 6 -0.000071695 0.000072718 0.000062177 46 6 -0.000201680 0.000064260 0.000276525 47 7 -0.000276841 0.000491384 -0.000337777 48 1 -0.000021465 -0.000040919 -0.000198936 49 1 0.000010301 0.000088215 0.000042896 50 1 -0.000029739 0.000027892 -0.000021281 51 1 0.000015674 0.000082351 -0.000095374 52 1 0.000008210 -0.000165092 -0.000015369 53 1 0.000089586 0.000014586 -0.000138884 54 1 0.000073703 -0.000041017 -0.000102426 55 30 0.001127689 -0.001206724 0.000108344 56 6 0.000073468 0.000122270 -0.000117957 57 8 -0.000099479 -0.000175652 0.000026275 58 6 -0.000103494 -0.000030242 0.000134407 59 1 0.000050652 0.000019690 -0.000031449 60 1 0.000007871 0.000001598 -0.000011377 61 1 0.000056081 0.000021837 -0.000080993 62 7 0.000334431 0.000062665 0.000094231 63 1 -0.000052628 -0.000137934 -0.000131191 64 1 -0.000022711 -0.000005045 -0.000004011 65 6 0.000326931 -0.000257124 0.000232281 66 8 -0.000160912 0.000123001 0.000015834 67 6 -0.000020836 -0.000064034 -0.000143549 68 1 0.000008563 0.000020311 0.000015195 69 1 -0.000009046 0.000013269 -0.000021442 70 1 -0.000005431 0.000024957 0.000061976 71 7 -0.000002687 0.000094123 -0.000027898 72 1 0.000126270 0.000042535 -0.000132654 73 1 -0.000181528 -0.000085460 -0.000021747 74 6 -0.000259963 -0.000201609 -0.000296327 75 8 0.000097417 0.000093180 0.000200328 76 6 0.000021949 -0.000017220 0.000318695 77 1 -0.000003022 0.000006715 -0.000072413 78 1 -0.000023563 -0.000003955 -0.000023535 79 1 0.000023633 -0.000007003 -0.000016641 80 7 -0.000029178 0.000279477 0.000081569 81 1 0.000125696 0.000106612 -0.000027576 82 1 -0.000029909 -0.000016456 0.000063606 83 6 -0.000252285 -0.000340297 -0.000132192 84 8 0.000022770 0.000140588 -0.000017832 85 6 0.000025152 -0.000017357 0.000004061 86 1 -0.000042410 0.000091996 -0.000017847 87 1 -0.000049867 0.000065288 0.000052457 88 1 0.000083318 0.000010182 0.000047739 89 7 -0.000243839 0.000074669 0.000053618 90 1 0.000042573 0.000050013 0.000006543 91 1 0.000040657 -0.000029546 -0.000011584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206724 RMS 0.000218101 Leave Link 716 at Sun Jan 5 00:34:30 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 0.003398511 RMS 0.000402270 Search for a local minimum. Step number 54 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40227D-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 DE= -3.13D-05 DEPred=-9.35D-05 R= 3.35D-01 Trust test= 3.35D-01 RLast= 7.40D-01 DXMaxT set to 2.79D-01 ITU= 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 ITU= 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00032 0.00082 0.00199 0.00292 0.00349 Eigenvalues --- 0.00367 0.00397 0.00454 0.00469 0.00492 Eigenvalues --- 0.00497 0.00522 0.00550 0.00659 0.00665 Eigenvalues --- 0.00708 0.00770 0.00855 0.00926 0.00947 Eigenvalues --- 0.01190 0.01294 0.01357 0.01377 0.01419 Eigenvalues --- 0.01426 0.01452 0.01493 0.01543 0.01553 Eigenvalues --- 0.01688 0.01877 0.01925 0.02089 0.02093 Eigenvalues --- 0.02109 0.02163 0.02194 0.02200 0.02262 Eigenvalues --- 0.02268 0.02295 0.02333 0.02357 0.02411 Eigenvalues --- 0.02425 0.02463 0.02501 0.02521 0.02542 Eigenvalues --- 0.02550 0.02574 0.02747 0.02937 0.03048 Eigenvalues --- 0.03217 0.03336 0.03579 0.03764 0.04092 Eigenvalues --- 0.04191 0.04426 0.04612 0.04692 0.04809 Eigenvalues --- 0.04985 0.05074 0.05165 0.05276 0.05394 Eigenvalues --- 0.05479 0.05566 0.05925 0.05998 0.06109 Eigenvalues --- 0.06170 0.06356 0.06600 0.06710 0.06720 Eigenvalues --- 0.06950 0.06961 0.06966 0.07005 0.07065 Eigenvalues --- 0.07519 0.07580 0.07587 0.07588 0.07811 Eigenvalues --- 0.09451 0.09571 0.09721 0.10142 0.10965 Eigenvalues --- 0.11279 0.11444 0.11726 0.12278 0.12587 Eigenvalues --- 0.13084 0.13243 0.14130 0.14702 0.14832 Eigenvalues --- 0.15182 0.15351 0.15533 0.15701 0.15798 Eigenvalues --- 0.15916 0.15924 0.15953 0.15972 0.15986 Eigenvalues --- 0.15989 0.15995 0.15996 0.15999 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16007 Eigenvalues --- 0.16009 0.16020 0.16028 0.16044 0.16053 Eigenvalues --- 0.16060 0.16105 0.16149 0.16225 0.16454 Eigenvalues --- 0.16861 0.17385 0.17559 0.17728 0.18213 Eigenvalues --- 0.18888 0.19376 0.20547 0.20798 0.21126 Eigenvalues --- 0.21768 0.22023 0.22082 0.22193 0.22646 Eigenvalues --- 0.22775 0.22926 0.23479 0.23492 0.23708 Eigenvalues --- 0.23805 0.23937 0.24726 0.24742 0.24932 Eigenvalues --- 0.24943 0.24978 0.25005 0.25042 0.25105 Eigenvalues --- 0.25137 0.25168 0.25293 0.25377 0.25685 Eigenvalues --- 0.25916 0.26070 0.26388 0.28400 0.28816 Eigenvalues --- 0.29075 0.29299 0.29404 0.29537 0.29775 Eigenvalues --- 0.30406 0.31202 0.31518 0.31541 0.31561 Eigenvalues --- 0.31652 0.31965 0.32804 0.33287 0.33404 Eigenvalues --- 0.33494 0.34605 0.34716 0.34761 0.34793 Eigenvalues --- 0.34807 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34814 0.34816 0.34841 0.35002 0.35779 Eigenvalues --- 0.35828 0.35915 0.35968 0.35974 0.36012 Eigenvalues --- 0.36019 0.36030 0.36063 0.36073 0.36097 Eigenvalues --- 0.36111 0.36114 0.36149 0.36245 0.36443 Eigenvalues --- 0.36693 0.37502 0.39381 0.42064 0.43175 Eigenvalues --- 0.44924 0.45795 0.45963 0.45968 0.45975 Eigenvalues --- 0.45979 0.45982 0.45992 0.46029 0.46549 Eigenvalues --- 0.47925 0.48270 0.50828 0.51243 0.51300 Eigenvalues --- 0.51366 0.51483 0.51657 0.53294 0.54081 Eigenvalues --- 0.54179 0.54581 0.54973 0.55439 0.55983 Eigenvalues --- 0.56121 0.56465 0.57459 0.58264 0.58478 Eigenvalues --- 0.61141 0.74814 0.91502 0.91531 0.91679 Eigenvalues --- 0.93095 0.97137 0.97460 0.97800 0.98186 Eigenvalues --- 2.10961 4.66328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.44706269D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -3.13D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1249262784D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.33D-06 Info= 0 Equed=N FErr= 4.09D-11 BErr= 1.05D-16 Old DIIS coefficients: -0.08042 1.43835 0.34213 0.60053 -2.92881 Old DIIS coefficients: 2.59184 -1.02738 -0.25220 0.41206 -0.09608 DidBck=T Rises=F RFO-DIIS coefs: -0.06141 1.09831 0.26125 0.45856 -2.00000 RFO-DIIS coefs: 1.97910 -0.78450 -0.19258 0.31464 -0.07337 Iteration 1 RMS(Cart)= 0.13149330 RMS(Int)= 0.00243266 Iteration 2 RMS(Cart)= 0.01010998 RMS(Int)= 0.00001483 Iteration 3 RMS(Cart)= 0.00003804 RMS(Int)= 0.00001269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001269 ITry= 1 IFail=0 DXMaxC= 5.93D-01 DCOld= 1.00D+10 DXMaxT= 2.79D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75526 -0.00009 0.00023 -0.00058 -0.00035 2.75491 R2 1.91165 -0.00002 -0.00022 0.00001 -0.00021 1.91144 R3 2.57506 0.00002 -0.00007 0.00006 -0.00001 2.57505 R4 2.89551 0.00010 0.00021 -0.00037 -0.00016 2.89535 R5 2.91935 0.00042 -0.00026 0.00089 0.00063 2.91999 R6 2.06435 -0.00012 -0.00020 -0.00009 -0.00029 2.06406 R7 2.35167 0.00051 0.00040 -0.00035 0.00005 2.35172 R8 2.53056 -0.00005 -0.00003 0.00031 0.00028 2.53084 R9 3.49810 0.00023 0.00041 -0.00027 0.00015 3.49825 R10 2.06696 -0.00005 -0.00023 0.00020 -0.00003 2.06693 R11 2.06624 0.00004 0.00024 0.00002 0.00026 2.06650 R12 4.42289 -0.00026 -0.00859 0.00186 -0.00673 4.41616 R13 2.76300 -0.00001 -0.00091 0.00066 -0.00025 2.76275 R14 1.92208 0.00010 -0.00000 -0.00005 -0.00005 1.92203 R15 2.57217 -0.00014 -0.00092 0.00055 -0.00038 2.57180 R16 2.91740 0.00009 0.00051 -0.00012 0.00039 2.91779 R17 2.91347 -0.00053 0.00007 -0.00004 0.00003 2.91350 R18 2.06045 0.00002 0.00008 0.00004 0.00011 2.06056 R19 2.32663 0.00066 0.00086 -0.00044 0.00042 2.32704 R20 2.56303 -0.00004 -0.00108 -0.00002 -0.00111 2.56192 R21 3.49744 -0.00020 0.00179 -0.00041 0.00138 3.49882 R22 2.06903 -0.00003 -0.00025 0.00008 -0.00017 2.06886 R23 2.06268 0.00010 0.00033 0.00005 0.00038 2.06305 R24 4.40288 -0.00039 0.00330 -0.00207 0.00123 4.40412 R25 2.74869 0.00011 0.00009 0.00002 0.00011 2.74881 R26 1.91172 0.00008 0.00011 -0.00006 0.00005 1.91178 R27 2.58686 0.00022 0.00033 0.00002 0.00035 2.58721 R28 2.91182 -0.00048 -0.00039 0.00042 0.00003 2.91185 R29 2.93684 -0.00027 -0.00058 0.00032 -0.00026 2.93658 R30 2.06754 0.00010 0.00014 -0.00015 -0.00001 2.06753 R31 2.33844 -0.00040 -0.00008 -0.00001 -0.00009 2.33835 R32 2.54002 -0.00030 -0.00039 0.00007 -0.00032 2.53971 R33 2.82371 0.00023 -0.00022 -0.00006 -0.00027 2.82344 R34 2.07306 0.00006 0.00022 -0.00006 0.00016 2.07322 R35 2.06961 0.00009 0.00001 0.00008 0.00009 2.06970 R36 2.61814 -0.00020 -0.00070 0.00025 -0.00045 2.61769 R37 2.59200 0.00030 0.00016 -0.00019 -0.00003 2.59196 R38 2.55322 -0.00002 -0.00052 0.00018 -0.00035 2.55287 R39 1.91296 -0.00002 0.00004 -0.00009 -0.00005 1.91291 R40 2.61116 0.00041 0.00094 -0.00013 0.00081 2.61197 R41 2.04130 -0.00002 -0.00011 0.00003 -0.00008 2.04123 R42 2.50569 0.00001 -0.00014 0.00004 -0.00011 2.50558 R43 2.04032 0.00002 0.00002 -0.00006 -0.00004 2.04028 R44 4.03736 0.00013 -0.00715 -0.00316 -0.01030 4.02705 R45 2.74375 -0.00040 0.00018 -0.00004 0.00014 2.74389 R46 1.92862 -0.00003 0.00036 -0.00030 0.00006 1.92869 R47 2.58868 -0.00003 0.00005 -0.00017 -0.00013 2.58855 R48 2.91751 -0.00002 -0.00032 0.00033 0.00001 2.91752 R49 2.93032 0.00029 -0.00030 0.00031 0.00002 2.93034 R50 2.06938 0.00007 0.00019 -0.00008 0.00012 2.06950 R51 2.32814 0.00007 0.00003 0.00002 0.00005 2.32819 R52 2.55068 0.00001 0.00015 -0.00023 -0.00008 2.55060 R53 2.82437 0.00012 -0.00076 0.00026 -0.00051 2.82386 R54 2.07118 -0.00004 -0.00002 -0.00008 -0.00010 2.07108 R55 2.06570 0.00009 0.00040 -0.00025 0.00014 2.06585 R56 2.61821 -0.00055 -0.00061 0.00030 -0.00031 2.61790 R57 2.59221 0.00093 -0.00032 0.00010 -0.00022 2.59199 R58 2.55377 -0.00048 0.00044 -0.00015 0.00029 2.55406 R59 1.91276 -0.00004 -0.00011 0.00004 -0.00007 1.91269 R60 2.61231 0.00058 0.00020 0.00012 0.00032 2.61263 R61 2.03901 -0.00005 -0.00002 0.00009 0.00007 2.03908 R62 2.50810 -0.00004 -0.00018 -0.00013 -0.00031 2.50779 R63 2.04009 -0.00001 -0.00004 0.00004 -0.00000 2.04009 R64 4.00115 0.00079 0.00695 -0.00267 0.00428 4.00544 R65 2.32950 0.00009 0.00014 -0.00003 0.00010 2.32961 R66 2.87006 0.00003 -0.00011 0.00005 -0.00006 2.87000 R67 2.06632 0.00006 0.00145 -0.00022 0.00123 2.06755 R68 2.06605 -0.00000 -0.00021 0.00007 -0.00013 2.06592 R69 2.07070 -0.00006 -0.00125 0.00010 -0.00115 2.06955 R70 1.90839 0.00018 0.00041 -0.00012 0.00029 1.90868 R71 1.91398 0.00000 0.00008 -0.00003 0.00005 1.91403 R72 2.33184 0.00018 0.00034 -0.00021 0.00013 2.33196 R73 2.87352 0.00001 0.00023 -0.00020 0.00003 2.87355 R74 2.06781 0.00003 0.00054 0.00002 0.00055 2.06837 R75 2.06637 -0.00001 -0.00005 -0.00001 -0.00006 2.06631 R76 2.07006 -0.00003 -0.00053 0.00001 -0.00052 2.06955 R77 1.92233 0.00017 0.00015 -0.00016 -0.00001 1.92232 R78 1.91173 -0.00008 -0.00028 0.00007 -0.00021 1.91151 R79 2.32525 -0.00005 -0.00007 0.00001 -0.00006 2.32519 R80 2.86496 0.00007 0.00022 -0.00013 0.00009 2.86504 R81 2.06635 0.00003 0.00179 -0.00035 0.00144 2.06779 R82 2.06564 -0.00001 -0.00015 0.00011 -0.00005 2.06560 R83 2.07034 -0.00002 -0.00164 0.00024 -0.00140 2.06894 R84 1.90990 -0.00002 -0.00005 0.00005 -0.00000 1.90990 R85 1.91146 -0.00004 0.00003 -0.00004 -0.00001 1.91146 R86 2.32890 0.00008 0.00004 0.00003 0.00007 2.32897 R87 2.86932 0.00004 -0.00005 -0.00005 -0.00011 2.86922 R88 2.07209 -0.00003 -0.00052 0.00007 -0.00045 2.07164 R89 2.06426 -0.00008 -0.00022 -0.00001 -0.00023 2.06403 R90 2.06625 0.00004 0.00074 -0.00012 0.00062 2.06687 R91 1.90797 0.00001 0.00002 -0.00001 0.00001 1.90798 R92 1.91024 -0.00000 -0.00006 0.00004 -0.00002 1.91022 A1 2.04310 0.00008 0.00135 0.00086 0.00222 2.04531 A2 2.14232 -0.00009 -0.00135 0.00025 -0.00110 2.14123 A3 2.09592 0.00001 -0.00009 -0.00083 -0.00091 2.09501 A4 1.87018 -0.00037 -0.00088 0.00152 0.00063 1.87081 A5 1.94011 -0.00009 -0.00009 0.00036 0.00027 1.94038 A6 1.86676 0.00010 -0.00083 -0.00006 -0.00088 1.86588 A7 1.94383 0.00066 0.00164 -0.00123 0.00041 1.94424 A8 1.93759 -0.00019 -0.00092 0.00026 -0.00066 1.93693 A9 1.90395 -0.00015 0.00092 -0.00075 0.00018 1.90412 A10 2.09564 0.00033 0.00058 0.00039 0.00098 2.09662 A11 2.04800 -0.00037 -0.00097 0.00004 -0.00092 2.04708 A12 2.13928 0.00003 0.00032 -0.00041 -0.00009 2.13919 A13 1.96078 0.00063 0.00117 -0.00039 0.00078 1.96156 A14 1.87001 -0.00028 -0.00012 -0.00032 -0.00043 1.86957 A15 1.90513 -0.00010 -0.00103 0.00038 -0.00065 1.90448 A16 1.91191 -0.00012 0.00076 -0.00021 0.00055 1.91246 A17 1.93014 -0.00024 -0.00129 0.00088 -0.00041 1.92972 A18 1.88338 0.00009 0.00053 -0.00038 0.00015 1.88353 A19 1.83075 -0.00045 -0.00438 -0.00016 -0.00454 1.82621 A20 2.04237 -0.00006 0.00191 -0.00029 0.00176 2.04413 A21 2.15039 0.00003 0.00141 -0.00082 0.00073 2.15112 A22 2.08677 0.00004 -0.00015 0.00047 0.00046 2.08723 A23 1.93850 0.00066 0.00566 -0.00124 0.00443 1.94293 A24 1.90175 -0.00011 -0.00424 0.00008 -0.00416 1.89759 A25 1.86219 -0.00008 0.00126 -0.00033 0.00094 1.86313 A26 1.99204 -0.00082 -0.00387 0.00220 -0.00167 1.99037 A27 1.83976 0.00010 0.00014 -0.00040 -0.00026 1.83950 A28 1.92471 0.00031 0.00159 -0.00050 0.00109 1.92581 A29 2.11406 0.00013 0.00021 -0.00056 -0.00034 2.11372 A30 2.02402 -0.00018 -0.00090 0.00045 -0.00045 2.02357 A31 2.14510 0.00005 0.00069 0.00010 0.00079 2.14589 A32 1.99127 -0.00003 0.00400 0.00037 0.00437 1.99564 A33 1.87280 0.00040 0.00011 -0.00025 -0.00014 1.87266 A34 1.91233 -0.00039 -0.00294 0.00024 -0.00270 1.90962 A35 1.91021 0.00001 0.00046 -0.00013 0.00033 1.91054 A36 1.90002 -0.00001 -0.00139 -0.00045 -0.00184 1.89818 A37 1.87367 0.00004 -0.00045 0.00022 -0.00023 1.87344 A38 1.77353 -0.00257 -0.02044 0.00566 -0.01479 1.75874 A39 2.07394 0.00002 0.00087 -0.00062 0.00026 2.07420 A40 2.10616 -0.00015 -0.00105 0.00057 -0.00048 2.10568 A41 2.08244 0.00011 -0.00053 -0.00023 -0.00076 2.08167 A42 1.96965 0.00005 0.00181 -0.00069 0.00112 1.97077 A43 1.89637 0.00025 0.00252 -0.00089 0.00164 1.89801 A44 1.90093 -0.00013 -0.00197 0.00059 -0.00138 1.89955 A45 1.94757 -0.00030 -0.00109 0.00005 -0.00104 1.94653 A46 1.83156 0.00016 -0.00041 0.00003 -0.00038 1.83119 A47 1.91633 -0.00005 -0.00114 0.00104 -0.00010 1.91622 A48 2.09064 -0.00034 -0.00060 0.00013 -0.00048 2.09016 A49 2.03299 0.00026 0.00035 -0.00018 0.00017 2.03316 A50 2.15850 0.00007 0.00017 0.00003 0.00020 2.15869 A51 2.00618 0.00064 -0.00206 0.00069 -0.00137 2.00481 A52 1.87096 -0.00021 -0.00002 0.00038 0.00036 1.87132 A53 1.90517 -0.00014 0.00186 -0.00133 0.00053 1.90570 A54 1.92227 -0.00028 -0.00062 0.00117 0.00055 1.92282 A55 1.88657 -0.00012 0.00033 -0.00075 -0.00043 1.88614 A56 1.86809 0.00008 0.00071 -0.00023 0.00049 1.86857 A57 2.16493 -0.00027 -0.00183 0.00153 -0.00030 2.16462 A58 2.28924 0.00036 0.00148 -0.00136 0.00012 2.28936 A59 1.82893 -0.00009 0.00038 -0.00019 0.00019 1.82912 A60 1.89516 0.00016 0.00024 -0.00002 0.00022 1.89538 A61 2.20683 -0.00018 -0.00064 0.00032 -0.00032 2.20651 A62 2.18108 0.00002 0.00045 -0.00029 0.00016 2.18124 A63 1.91949 0.00000 -0.00071 0.00034 -0.00038 1.91911 A64 2.24329 -0.00002 0.00053 0.00005 0.00058 2.24387 A65 2.12039 0.00002 0.00018 -0.00039 -0.00021 2.12018 A66 1.92622 0.00011 0.00002 0.00001 0.00003 1.92625 A67 2.16316 -0.00010 -0.00167 0.00012 -0.00155 2.16162 A68 2.19380 -0.00002 0.00165 -0.00013 0.00152 2.19531 A69 1.85493 -0.00019 0.00006 -0.00013 -0.00007 1.85485 A70 2.23346 -0.00013 -0.00628 -0.00195 -0.00823 2.22523 A71 2.17977 0.00040 0.00537 0.00242 0.00779 2.18756 A72 2.06353 0.00002 -0.00047 0.00006 -0.00040 2.06312 A73 2.12249 -0.00042 -0.00117 0.00029 -0.00088 2.12161 A74 2.06162 0.00039 0.00077 -0.00039 0.00038 2.06200 A75 1.99676 -0.00038 -0.00119 0.00075 -0.00044 1.99632 A76 1.95040 0.00096 0.00108 -0.00047 0.00061 1.95101 A77 1.85447 -0.00026 -0.00148 0.00034 -0.00115 1.85332 A78 1.90226 -0.00042 0.00030 0.00007 0.00038 1.90263 A79 1.84482 0.00026 0.00124 -0.00062 0.00062 1.84543 A80 1.91029 -0.00020 0.00005 -0.00010 -0.00005 1.91024 A81 2.09979 0.00011 0.00084 -0.00037 0.00048 2.10026 A82 2.02494 -0.00008 -0.00064 0.00025 -0.00039 2.02455 A83 2.15842 -0.00003 -0.00027 0.00013 -0.00013 2.15829 A84 1.98858 0.00058 0.00066 -0.00095 -0.00029 1.98829 A85 1.89625 0.00032 0.00073 -0.00009 0.00065 1.89689 A86 1.87812 -0.00058 0.00039 -0.00014 0.00025 1.87838 A87 1.89151 -0.00019 -0.00116 0.00081 -0.00035 1.89116 A88 1.94076 -0.00021 -0.00060 0.00021 -0.00039 1.94036 A89 1.86430 0.00008 -0.00002 0.00021 0.00019 1.86450 A90 2.17140 -0.00154 -0.00071 -0.00039 -0.00110 2.17030 A91 2.28262 0.00155 0.00099 0.00024 0.00123 2.28385 A92 1.82866 -0.00000 -0.00017 0.00009 -0.00008 1.82859 A93 1.89632 0.00020 0.00039 -0.00020 0.00018 1.89650 A94 2.20360 -0.00024 -0.00253 0.00101 -0.00152 2.20208 A95 2.18323 0.00004 0.00211 -0.00079 0.00131 2.18454 A96 1.91993 -0.00033 0.00021 -0.00013 0.00007 1.92000 A97 2.23328 0.00019 0.00033 -0.00005 0.00029 2.23357 A98 2.12976 0.00014 -0.00049 0.00015 -0.00034 2.12943 A99 1.92520 0.00039 -0.00038 0.00024 -0.00014 1.92505 A100 2.15886 -0.00020 -0.00015 0.00009 -0.00006 2.15880 A101 2.19913 -0.00019 0.00053 -0.00034 0.00020 2.19932 A102 1.85466 -0.00025 -0.00004 0.00001 -0.00003 1.85463 A103 2.22407 0.00233 -0.00915 0.00054 -0.00860 2.21546 A104 2.20445 -0.00208 0.00914 -0.00053 0.00862 2.21307 A105 2.15737 0.00005 -0.01527 0.00625 -0.00903 2.14834 A106 1.91973 -0.00024 0.02023 -0.00168 0.01854 1.93827 A107 1.84448 -0.00078 -0.01159 0.00052 -0.01106 1.83342 A108 1.86961 -0.00089 -0.00771 -0.00493 -0.01263 1.85698 A109 1.94130 -0.00066 0.01492 -0.00140 0.01356 1.95485 A110 1.66947 0.00340 0.00531 -0.00034 0.00497 1.67444 A111 2.13742 -0.00001 -0.00022 0.00024 0.00003 2.13744 A112 2.01570 -0.00003 0.00076 -0.00046 0.00031 2.01601 A113 2.13004 0.00004 -0.00051 0.00020 -0.00030 2.12974 A114 1.89998 -0.00001 -0.00049 0.00002 -0.00047 1.89951 A115 1.98088 0.00001 0.00131 -0.00049 0.00082 1.98170 A116 1.90057 0.00003 -0.00016 0.00012 -0.00004 1.90053 A117 1.90686 -0.00002 -0.00321 0.00017 -0.00303 1.90383 A118 1.87760 -0.00003 -0.00161 0.00073 -0.00088 1.87672 A119 1.89526 0.00002 0.00400 -0.00048 0.00352 1.89878 A120 2.12669 -0.00004 -0.00030 0.00014 -0.00016 2.12654 A121 2.08726 0.00001 -0.00024 -0.00011 -0.00035 2.08691 A122 2.06142 0.00001 -0.00022 -0.00001 -0.00023 2.06119 A123 2.15210 0.00007 0.00026 -0.00020 0.00006 2.15216 A124 2.00970 -0.00001 -0.00004 -0.00021 -0.00025 2.00945 A125 2.12137 -0.00007 -0.00023 0.00042 0.00019 2.12156 A126 1.90109 -0.00002 -0.00024 0.00029 0.00005 1.90115 A127 1.98064 0.00004 0.00056 -0.00012 0.00043 1.98108 A128 1.90159 -0.00003 -0.00020 0.00004 -0.00015 1.90143 A129 1.90373 0.00000 -0.00099 -0.00029 -0.00128 1.90246 A130 1.87521 -0.00002 -0.00057 0.00011 -0.00046 1.87475 A131 1.89876 0.00002 0.00138 -0.00002 0.00135 1.90011 A132 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D208 0.83629 0.00012 0.15918 -0.02596 0.13322 0.96951 D209 2.96446 0.00005 0.15406 -0.02592 0.12815 3.09261 D210 -1.20575 0.00008 0.16088 -0.02704 0.13384 -1.07191 D211 -1.79636 -0.00011 -0.05770 0.00506 -0.05264 -1.84901 D212 0.31205 -0.00007 -0.05217 0.00429 -0.04789 0.26416 D213 2.44594 -0.00008 -0.05527 0.00456 -0.05071 2.39523 D214 1.30913 -0.00002 -0.05345 0.00597 -0.04748 1.26165 D215 -2.86564 0.00002 -0.04792 0.00520 -0.04273 -2.90836 D216 -0.73174 0.00002 -0.05102 0.00547 -0.04555 -0.77730 Item Value Threshold Converged? Maximum Force 0.003399 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.592544 0.001800 NO RMS Displacement 0.129540 0.001200 NO Predicted change in Energy=-5.638943D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:34:30 2025, MaxMem= 4026531840 cpu: 2.9 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.216732 5.118558 -0.634271 2 6 0 1.974864 5.070673 -1.396347 3 6 0 1.479435 6.512786 -1.545832 4 8 0 1.349944 7.236044 -0.541417 5 6 0 0.922876 4.183152 -0.694035 6 16 0 -0.590529 3.929933 -1.729604 7 1 0 3.261774 5.773446 0.135274 8 1 0 2.215863 4.637146 -2.369485 9 1 0 1.396970 3.217628 -0.495691 10 1 0 0.659599 4.632536 0.267517 11 7 0 -0.674738 9.036323 0.683188 12 6 0 -1.446187 8.042031 1.427262 13 6 0 -0.629904 7.463141 2.603099 14 8 0 -1.049008 7.523956 3.759406 15 6 0 -1.965783 6.978320 0.439558 16 16 0 -2.894073 5.587506 1.234510 17 1 0 0.050273 8.689194 0.060015 18 1 0 -2.280795 8.571851 1.887369 19 1 0 -2.617325 7.489637 -0.276420 20 1 0 -1.126425 6.564218 -0.122448 21 7 0 -2.940519 -3.782385 1.886193 22 6 0 -3.256506 -2.369123 1.749359 23 6 0 -4.128425 -2.065960 0.515593 24 8 0 -4.880163 -1.083096 0.521324 25 6 0 -1.929480 -1.560976 1.722297 26 6 0 -2.098204 -0.078246 1.648919 27 7 0 -2.592737 0.697750 2.684344 28 6 0 -1.849621 0.809648 0.633457 29 6 0 -2.638986 1.984173 2.274514 30 7 0 -2.195777 2.087938 1.029201 31 1 0 -1.971494 -4.071189 1.853707 32 1 0 -3.862281 -2.058077 2.605698 33 1 0 -1.364935 -1.833354 2.622704 34 1 0 -1.332461 -1.877977 0.860544 35 1 0 -2.867260 0.370944 3.602233 36 1 0 -1.452237 0.612277 -0.351378 37 1 0 -2.986913 2.799567 2.890769 38 7 0 -7.354788 0.329418 -0.263403 39 6 0 -7.748412 0.560571 -1.641790 40 6 0 -8.694408 -0.512263 -2.222909 41 8 0 -9.000322 -0.491646 -3.416172 42 6 0 -6.518431 0.708204 -2.574489 43 6 0 -5.610631 1.836565 -2.206099 44 7 0 -5.754559 3.136568 -2.662634 45 6 0 -4.527232 1.878903 -1.365983 46 6 0 -4.785565 3.899065 -2.109159 47 7 0 -4.020522 3.164106 -1.311883 48 1 0 -6.551235 -0.274288 -0.085924 49 1 0 -8.321279 1.493915 -1.643280 50 1 0 -5.941275 -0.222997 -2.544484 51 1 0 -6.889609 0.817678 -3.596902 52 1 0 -6.457732 3.467571 -3.311040 53 1 0 -4.100580 1.071275 -0.791512 54 1 0 -4.668714 4.954254 -2.305091 55 30 0 -2.347572 3.827588 -0.192209 56 6 0 4.262264 4.279248 -0.877697 57 8 0 4.240049 3.438624 -1.779137 58 6 0 5.461814 4.445874 0.038751 59 1 0 6.358500 4.579131 -0.573831 60 1 0 5.371048 5.289769 0.727788 61 1 0 5.593540 3.527673 0.620931 62 7 0 1.229514 6.950673 -2.786563 63 1 0 1.284468 6.339229 -3.588606 64 1 0 0.858197 7.883205 -2.922198 65 6 0 -0.914994 10.373938 0.755374 66 8 0 -1.787170 10.867936 1.475155 67 6 0 -0.029457 11.237815 -0.128832 68 1 0 0.465017 11.991433 0.492100 69 1 0 0.730556 10.669987 -0.672495 70 1 0 -0.658383 11.769324 -0.850856 71 7 0 0.559219 6.898722 2.278496 72 1 0 0.938132 6.917424 1.334639 73 1 0 1.149345 6.563311 3.028458 74 6 0 -3.890157 -4.671745 2.312384 75 8 0 -5.060308 -4.326926 2.473072 76 6 0 -3.412438 -6.089786 2.556418 77 1 0 -4.013657 -6.775858 1.952125 78 1 0 -2.355666 -6.239375 2.320514 79 1 0 -3.580336 -6.342928 3.608271 80 7 0 -3.971541 -2.878199 -0.543590 81 1 0 -3.412202 -3.717480 -0.478723 82 1 0 -4.528960 -2.730832 -1.374672 83 6 0 -7.792880 1.137251 0.752395 84 8 0 -8.642929 2.013955 0.585928 85 6 0 -7.187220 0.849617 2.114654 86 1 0 -7.937366 0.351009 2.739527 87 1 0 -6.297617 0.218479 2.057603 88 1 0 -6.938162 1.799514 2.596254 89 7 0 -9.155661 -1.430802 -1.348112 90 1 0 -8.882881 -1.409556 -0.376231 91 1 0 -9.803369 -2.139016 -1.665475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0687775 0.0268914 0.0232430 Leave Link 202 at Sun Jan 5 00:34:30 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7561.3368720059 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6829 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.97D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 488 GePol: Fraction of low-weight points (<1% of avg) = 7.15% GePol: Cavity surface area = 861.609 Ang**2 GePol: Cavity volume = 969.075 Ang**3 Leave Link 301 at Sun Jan 5 00:34:30 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26844 LenP2D= 82432. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:34:31 2025, MaxMem= 4026531840 cpu: 21.8 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:34:31 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.018365 -0.023309 0.040784 Rot= 0.999999 -0.000379 0.000171 0.001038 Ang= -0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39227393352 Leave Link 401 at Sun Jan 5 00:34:34 2025, MaxMem= 4026531840 cpu: 67.1 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139905723. Iteration 1 A*A^-1 deviation from unit magnitude is 2.02D-14 for 272. Iteration 1 A*A^-1 deviation from orthogonality is 5.44D-15 for 6824 6711. Iteration 1 A^-1*A deviation from unit magnitude is 2.04D-14 for 272. Iteration 1 A^-1*A deviation from orthogonality is 5.33D-15 for 6270 562. E= -3298.64330491921 DIIS: error= 2.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.64330491921 IErMin= 1 ErrMin= 2.74D-03 ErrMax= 2.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-02 BMatP= 2.53D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.763 Goal= None Shift= 0.000 GapD= 0.763 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.16D-04 MaxDP=2.06D-02 OVMax= 3.20D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.16D-04 CP: 9.99D-01 E= -3298.68859539919 Delta-E= -0.045290479980 Rises=F Damp=F DIIS: error= 5.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68859539919 IErMin= 2 ErrMin= 5.07D-04 ErrMax= 5.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-04 BMatP= 2.53D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03 Coeff-Com: -0.708D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.705D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.70D-05 MaxDP=2.56D-03 DE=-4.53D-02 OVMax= 5.01D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.85D-05 CP: 9.99D-01 1.09D+00 E= -3298.68904730920 Delta-E= -0.000451910011 Rises=F Damp=F DIIS: error= 3.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68904730920 IErMin= 3 ErrMin= 3.61D-04 ErrMax= 3.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 2.89D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: -0.358D-01 0.487D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.357D-01 0.485D+00 0.551D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=2.28D-03 DE=-4.52D-04 OVMax= 2.42D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 9.99D-01 1.10D+00 6.87D-01 E= -3298.68913229645 Delta-E= -0.000084987245 Rises=F Damp=F DIIS: error= 2.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68913229645 IErMin= 4 ErrMin= 2.52D-04 ErrMax= 2.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-05 BMatP= 1.31D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: -0.105D-01 0.131D+00 0.357D+00 0.522D+00 Coeff-En: 0.000D+00 0.000D+00 0.221D+00 0.779D+00 Coeff: -0.105D-01 0.131D+00 0.357D+00 0.523D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=1.02D-03 DE=-8.50D-05 OVMax= 1.43D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.94D-06 CP: 9.99D-01 1.10D+00 7.39D-01 7.15D-01 E= -3298.68916247170 Delta-E= -0.000030175250 Rises=F Damp=F DIIS: error= 5.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68916247170 IErMin= 5 ErrMin= 5.74D-05 ErrMax= 5.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 4.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-02 0.145D-01 0.127D+00 0.265D+00 0.596D+00 Coeff: -0.169D-02 0.145D-01 0.127D+00 0.265D+00 0.596D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=2.51D-04 DE=-3.02D-05 OVMax= 3.36D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 9.99D-01 1.10D+00 7.62D-01 7.59D-01 7.55D-01 E= -3298.68916431201 Delta-E= -0.000001840315 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68916431201 IErMin= 6 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-07 BMatP= 2.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.601D-03-0.122D-01 0.193D-01 0.729D-01 0.335D+00 0.585D+00 Coeff: 0.601D-03-0.122D-01 0.193D-01 0.729D-01 0.335D+00 0.585D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.26D-07 MaxDP=8.17D-05 DE=-1.84D-06 OVMax= 1.17D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.96D-07 CP: 9.99D-01 1.10D+00 7.70D-01 7.66D-01 7.89D-01 CP: 6.83D-01 E= -3298.68916464018 Delta-E= -0.000000328168 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68916464018 IErMin= 7 ErrMin= 3.08D-06 ErrMax= 3.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 3.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-03-0.670D-02 0.880D-03 0.168D-01 0.116D+00 0.274D+00 Coeff-Com: 0.598D+00 Coeff: 0.391D-03-0.670D-02 0.880D-03 0.168D-01 0.116D+00 0.274D+00 Coeff: 0.598D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=2.41D-05 DE=-3.28D-07 OVMax= 3.56D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 9.99D-01 1.10D+00 7.69D-01 7.71D-01 8.03D-01 CP: 6.97D-01 8.36D-01 E= -3298.68916465690 Delta-E= -0.000000016720 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68916465690 IErMin= 8 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 2.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-03-0.191D-02-0.176D-02-0.221D-03 0.177D-01 0.696D-01 Coeff-Com: 0.320D+00 0.596D+00 Coeff: 0.128D-03-0.191D-02-0.176D-02-0.221D-03 0.177D-01 0.696D-01 Coeff: 0.320D+00 0.596D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=9.51D-08 MaxDP=8.35D-06 DE=-1.67D-08 OVMax= 1.34D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.23D-08 CP: 9.99D-01 1.10D+00 7.69D-01 7.71D-01 8.08D-01 CP: 7.18D-01 9.02D-01 7.79D-01 E= -3298.68916465987 Delta-E= -0.000000002972 Rises=F Damp=F DIIS: error= 6.71D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68916465987 IErMin= 9 ErrMin= 6.71D-07 ErrMax= 6.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-10 BMatP= 3.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-04-0.155D-03-0.121D-02-0.268D-02-0.691D-02 0.630D-03 Coeff-Com: 0.103D+00 0.357D+00 0.550D+00 Coeff: 0.199D-04-0.155D-03-0.121D-02-0.268D-02-0.691D-02 0.630D-03 Coeff: 0.103D+00 0.357D+00 0.550D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=3.75D-06 DE=-2.97D-09 OVMax= 4.51D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.39D-08 CP: 9.99D-01 1.10D+00 7.69D-01 7.71D-01 8.07D-01 CP: 7.24D-01 9.23D-01 8.27D-01 7.06D-01 E= -3298.68916466021 Delta-E= -0.000000000335 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68916466021 IErMin=10 ErrMin= 2.71D-07 ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-11 BMatP= 6.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.747D-05 0.196D-03-0.424D-03-0.148D-02-0.664D-02-0.103D-01 Coeff-Com: 0.869D-02 0.107D+00 0.301D+00 0.602D+00 Coeff: -0.747D-05 0.196D-03-0.424D-03-0.148D-02-0.664D-02-0.103D-01 Coeff: 0.869D-02 0.107D+00 0.301D+00 0.602D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=1.33D-06 DE=-3.35D-10 OVMax= 1.79D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.84D-09 CP: 9.99D-01 1.10D+00 7.69D-01 7.72D-01 8.07D-01 CP: 7.23D-01 9.33D-01 8.51D-01 7.63D-01 6.51D-01 E= -3298.68916466011 Delta-E= 0.000000000096 Rises=F Damp=F DIIS: error= 4.88D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3298.68916466021 IErMin=11 ErrMin= 4.88D-08 ErrMax= 4.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-12 BMatP= 6.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-05 0.111D-03-0.158D-03-0.628D-03-0.310D-02-0.539D-02 Coeff-Com: -0.101D-02 0.371D-01 0.129D+00 0.317D+00 0.527D+00 Coeff: -0.495D-05 0.111D-03-0.158D-03-0.628D-03-0.310D-02-0.539D-02 Coeff: -0.101D-02 0.371D-01 0.129D+00 0.317D+00 0.527D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.71D-09 MaxDP=2.54D-07 DE= 9.64D-11 OVMax= 4.10D-07 Error on total polarization charges = 0.01293 SCF Done: E(RB3LYP) = -3298.68916466 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0283 KE= 3.207791955065D+03 PE=-2.289160138471D+04 EE= 8.823783392981D+03 Leave Link 502 at Sun Jan 5 00:35:55 2025, MaxMem= 4026531840 cpu: 1825.4 elap: 80.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:35:55 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= 42778 NPrTT= 267116 LenC2= 26844 LenP2D= 82432. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 316 Leave Link 701 at Sun Jan 5 00:35:58 2025, MaxMem= 4026531840 cpu: 71.2 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:35:58 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:36:10 2025, MaxMem= 4026531840 cpu: 301.9 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.96007500D+00-9.33280205D+00-1.85481474D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000004070 0.000180484 0.000014806 2 6 -0.000153270 -0.000140124 0.000089993 3 6 0.000073912 -0.000270016 -0.000859936 4 8 0.000445409 0.000158033 -0.000036844 5 6 0.000101730 0.000019041 -0.000046144 6 16 -0.000372372 -0.000040727 -0.000025751 7 1 -0.000021883 -0.000011009 -0.000039223 8 1 0.000049330 0.000060747 -0.000052215 9 1 -0.000005762 0.000055159 -0.000019561 10 1 -0.000011820 -0.000002180 -0.000082559 11 7 -0.000575931 0.000509712 -0.000176868 12 6 0.000222668 0.000316205 -0.000104964 13 6 0.000033081 -0.000470910 -0.000271271 14 8 -0.000136974 0.000098773 0.000589733 15 6 0.000263582 -0.000125879 0.000074194 16 16 -0.000207834 0.000316948 -0.000134628 17 1 0.000114945 -0.000091566 0.000152358 18 1 -0.000021207 0.000015610 0.000036498 19 1 -0.000022331 -0.000014756 0.000023674 20 1 -0.000059557 0.000030417 0.000030608 21 7 -0.000029584 0.000017114 -0.000026153 22 6 -0.000025220 -0.000011972 -0.000097363 23 6 0.000084229 -0.000189179 -0.000002873 24 8 0.000249991 -0.000107923 0.000024738 25 6 -0.000009808 -0.000020177 0.000006505 26 6 -0.000059579 0.000019950 0.000149455 27 7 -0.000034817 0.000019389 -0.000110353 28 6 0.000151950 0.000057765 -0.000254581 29 6 -0.000053513 -0.000169244 -0.000044993 30 7 -0.000134628 -0.000036209 0.000397097 31 1 0.000026644 0.000030802 0.000029205 32 1 0.000037264 0.000110149 0.000066751 33 1 -0.000012021 0.000005669 0.000022320 34 1 0.000036811 0.000042152 -0.000012949 35 1 -0.000025482 -0.000072438 -0.000029488 36 1 0.000015280 -0.000011350 0.000009825 37 1 0.000060210 0.000016462 0.000047749 38 7 -0.000263691 -0.000002145 0.000000017 39 6 -0.000035442 0.000250773 0.000084620 40 6 0.000254609 -0.000077521 -0.000018093 41 8 -0.000077416 0.000035426 -0.000007895 42 6 0.000043897 -0.000111159 -0.000053809 43 6 -0.000161356 0.000012376 0.000035337 44 7 0.000068198 -0.000037022 0.000051981 45 6 -0.000052601 0.000060647 -0.000000156 46 6 -0.000080169 0.000056653 0.000097097 47 7 -0.000075258 -0.000008931 0.000054743 48 1 -0.000010158 -0.000054700 -0.000102243 49 1 -0.000002886 0.000042884 -0.000011612 50 1 -0.000006969 0.000025549 0.000000188 51 1 -0.000002704 0.000045248 -0.000085314 52 1 -0.000000325 -0.000111110 -0.000018427 53 1 0.000034064 0.000006977 -0.000070053 54 1 0.000023064 -0.000013783 -0.000031635 55 30 0.000448021 -0.000195034 -0.000136870 56 6 0.000058222 -0.000037428 -0.000041476 57 8 -0.000029760 0.000030736 0.000041335 58 6 -0.000122587 0.000073768 0.000076958 59 1 0.000037856 -0.000043147 -0.000012036 60 1 0.000045936 -0.000018427 0.000015350 61 1 0.000043067 -0.000014500 -0.000061016 62 7 0.000183608 0.000020059 0.000330669 63 1 -0.000028569 -0.000077260 -0.000005466 64 1 0.000009901 0.000028332 -0.000014171 65 6 0.000161587 -0.000607648 0.000019249 66 8 -0.000191205 0.000227002 0.000112713 67 6 0.000030841 -0.000009989 -0.000056753 68 1 -0.000001124 0.000023822 0.000009053 69 1 0.000023538 0.000008172 -0.000002506 70 1 -0.000004618 0.000021710 0.000039299 71 7 -0.000031985 -0.000130628 0.000303604 72 1 0.000027710 0.000238031 -0.000124484 73 1 -0.000151334 -0.000030161 0.000038922 74 6 -0.000011618 0.000049948 0.000027050 75 8 0.000030929 -0.000042309 -0.000002305 76 6 0.000112772 0.000004496 -0.000001531 77 1 -0.000046525 -0.000024701 0.000031305 78 1 -0.000052898 -0.000069935 0.000011504 79 1 -0.000043455 0.000003267 0.000001212 80 7 -0.000017208 0.000091049 0.000081018 81 1 0.000040292 0.000035551 -0.000026693 82 1 -0.000001960 -0.000009981 0.000009045 83 6 -0.000007570 -0.000026614 -0.000090421 84 8 -0.000024631 0.000007785 -0.000004065 85 6 -0.000015412 -0.000050037 0.000019921 86 1 -0.000018545 0.000044039 0.000013556 87 1 -0.000054087 0.000040918 0.000037719 88 1 0.000004696 0.000013920 0.000034255 89 7 -0.000090275 -0.000021565 0.000062916 90 1 0.000027622 0.000025219 0.000009296 91 1 0.000014535 0.000006456 -0.000007691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859936 RMS 0.000137818 Leave Link 716 at Sun Jan 5 00:36:11 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 0.004609865 RMS 0.000470790 Search for a local minimum. Step number 55 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47079D-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 49 50 51 52 53 54 55 DE= 1.84D-05 DEPred=-5.64D-05 R=-3.26D-01 Trust test=-3.26D-01 RLast= 5.89D-01 DXMaxT set to 1.40D-01 ITU= -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 ITU= 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00025 0.00108 0.00228 0.00275 0.00354 Eigenvalues --- 0.00370 0.00398 0.00462 0.00470 0.00492 Eigenvalues --- 0.00501 0.00523 0.00538 0.00658 0.00665 Eigenvalues --- 0.00708 0.00768 0.00819 0.00919 0.00954 Eigenvalues --- 0.01148 0.01285 0.01363 0.01379 0.01416 Eigenvalues --- 0.01429 0.01454 0.01487 0.01526 0.01557 Eigenvalues --- 0.01699 0.01869 0.01928 0.02089 0.02095 Eigenvalues --- 0.02112 0.02166 0.02187 0.02211 0.02250 Eigenvalues --- 0.02284 0.02300 0.02343 0.02354 0.02405 Eigenvalues --- 0.02421 0.02471 0.02503 0.02516 0.02537 Eigenvalues --- 0.02554 0.02571 0.02726 0.02945 0.03065 Eigenvalues --- 0.03203 0.03328 0.03590 0.03778 0.04093 Eigenvalues --- 0.04197 0.04356 0.04603 0.04693 0.04808 Eigenvalues --- 0.04929 0.05064 0.05178 0.05276 0.05390 Eigenvalues --- 0.05508 0.05577 0.05924 0.05995 0.06100 Eigenvalues --- 0.06328 0.06353 0.06579 0.06694 0.06873 Eigenvalues --- 0.06943 0.06957 0.06961 0.07023 0.07144 Eigenvalues --- 0.07554 0.07585 0.07590 0.07634 0.08194 Eigenvalues --- 0.09426 0.09580 0.09711 0.10204 0.10958 Eigenvalues --- 0.11269 0.11467 0.11743 0.12297 0.12657 Eigenvalues --- 0.13072 0.13260 0.14159 0.14700 0.14840 Eigenvalues --- 0.15000 0.15365 0.15581 0.15671 0.15795 Eigenvalues --- 0.15897 0.15924 0.15946 0.15971 0.15984 Eigenvalues --- 0.15990 0.15994 0.15995 0.15998 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16004 0.16007 Eigenvalues --- 0.16010 0.16019 0.16029 0.16035 0.16054 Eigenvalues --- 0.16066 0.16109 0.16162 0.16203 0.16469 Eigenvalues --- 0.16808 0.17429 0.17594 0.17812 0.18206 Eigenvalues --- 0.18831 0.19380 0.20366 0.20702 0.21117 Eigenvalues --- 0.21699 0.22060 0.22096 0.22178 0.22210 Eigenvalues --- 0.22769 0.22853 0.23483 0.23544 0.23708 Eigenvalues --- 0.23794 0.23857 0.24746 0.24797 0.24898 Eigenvalues --- 0.24951 0.24981 0.25008 0.25061 0.25101 Eigenvalues --- 0.25169 0.25225 0.25299 0.25387 0.25682 Eigenvalues --- 0.25853 0.26060 0.26339 0.28256 0.28903 Eigenvalues --- 0.29026 0.29375 0.29405 0.29478 0.29793 Eigenvalues --- 0.30416 0.31182 0.31503 0.31538 0.31560 Eigenvalues --- 0.31664 0.31939 0.32751 0.33128 0.33398 Eigenvalues --- 0.33463 0.34575 0.34712 0.34753 0.34795 Eigenvalues --- 0.34807 0.34811 0.34812 0.34813 0.34814 Eigenvalues --- 0.34814 0.34816 0.34843 0.34958 0.35647 Eigenvalues --- 0.35830 0.35926 0.35961 0.35990 0.36012 Eigenvalues --- 0.36026 0.36031 0.36055 0.36070 0.36096 Eigenvalues --- 0.36113 0.36121 0.36159 0.36230 0.36441 Eigenvalues --- 0.36835 0.37076 0.40622 0.42429 0.43167 Eigenvalues --- 0.44928 0.45785 0.45963 0.45968 0.45976 Eigenvalues --- 0.45979 0.45981 0.45995 0.46038 0.46592 Eigenvalues --- 0.47927 0.48317 0.50839 0.51243 0.51317 Eigenvalues --- 0.51376 0.51486 0.51658 0.53263 0.54082 Eigenvalues --- 0.54148 0.54587 0.54971 0.55433 0.55938 Eigenvalues --- 0.56122 0.56460 0.57468 0.58279 0.58565 Eigenvalues --- 0.61072 0.72892 0.91505 0.91528 0.91664 Eigenvalues --- 0.93121 0.97197 0.97516 0.97801 0.98188 Eigenvalues --- 2.05356 5.18250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-8.50131185D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 1.84D-05 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9098518543D-02 NUsed=10 OKEnD=T EnDIS=T InvSVX: RCond= 1.36D-06 Info= 0 Equed=N FErr= 7.47D-11 BErr= 6.29D-17 Old DIIS coefficients: 0.47222 -0.11236 0.79928 0.19565 0.74730 Old DIIS coefficients: -3.22338 2.61880 -0.99847 0.04436 0.45660 EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68910256 -3298.68911045 -3298.68911949 -3298.68912821 -3298.68914310 Energies = -3298.68912465 -3298.68916607 -3298.68915172 -3298.68918303 -3298.68916466 Point number 1 has energy -0.3298689103D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68911045 -3298.68911949 -3298.68912821 -3298.68914310 -3298.68912465 Energies = -3298.68916607 -3298.68915172 -3298.68918303 -3298.68916466 Point number 1 has energy -0.3298689110D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68911949 -3298.68912821 -3298.68914310 -3298.68912465 -3298.68916607 Energies = -3298.68915172 -3298.68918303 -3298.68916466 Point number 1 has energy -0.3298689119D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68912821 -3298.68914310 -3298.68912465 -3298.68916607 -3298.68915172 Energies = -3298.68918303 -3298.68916466 Point number 3 has energy -0.3298689125D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68912821 -3298.68914310 -3298.68916607 -3298.68915172 -3298.68918303 Energies = -3298.68916466 Point number 1 has energy -0.3298689128D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68914310 -3298.68916607 -3298.68915172 -3298.68918303 -3298.68916466 Point number 1 has energy -0.3298689143D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68916607 -3298.68915172 -3298.68918303 -3298.68916466 Point number 2 has energy -0.3298689152D+04 and has been removed EnCoef did 10 forward-backward iterations IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.25682 0.48118 0.00000 0.26200 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07535262 RMS(Int)= 0.00077129 Iteration 2 RMS(Cart)= 0.00335944 RMS(Int)= 0.00001319 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00001316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001316 ITry= 1 IFail=0 DXMaxC= 3.28D-01 DCOld= 1.00D+10 DXMaxT= 1.40D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75491 0.00001 0.00038 -0.00041 -0.00003 2.75489 R2 1.91144 -0.00004 0.00011 -0.00008 0.00002 1.91146 R3 2.57505 0.00003 -0.00005 -0.00013 -0.00018 2.57486 R4 2.89535 -0.00030 0.00016 -0.00056 -0.00040 2.89495 R5 2.91999 0.00061 -0.00060 0.00087 0.00027 2.92026 R6 2.06406 0.00003 0.00020 -0.00007 0.00013 2.06419 R7 2.35172 0.00002 0.00011 0.00010 0.00021 2.35193 R8 2.53084 -0.00033 -0.00027 0.00006 -0.00021 2.53062 R9 3.49825 0.00017 0.00008 -0.00039 -0.00031 3.49794 R10 2.06693 -0.00005 -0.00005 0.00001 -0.00005 2.06689 R11 2.06650 -0.00007 -0.00015 0.00007 -0.00009 2.06642 R12 4.41616 0.00070 0.00282 -0.00060 0.00222 4.41839 R13 2.76275 -0.00023 -0.00010 0.00056 0.00046 2.76321 R14 1.92203 0.00002 0.00007 0.00008 0.00015 1.92219 R15 2.57180 -0.00033 -0.00002 0.00028 0.00027 2.57206 R16 2.91779 0.00038 -0.00013 0.00038 0.00025 2.91804 R17 2.91350 0.00027 -0.00005 0.00008 0.00003 2.91353 R18 2.06056 0.00004 -0.00006 0.00010 0.00004 2.06060 R19 2.32704 0.00061 -0.00005 -0.00008 -0.00012 2.32692 R20 2.56192 -0.00022 0.00062 0.00007 0.00070 2.56262 R21 3.49882 -0.00045 -0.00059 -0.00042 -0.00102 3.49780 R22 2.06886 -0.00001 0.00007 0.00005 0.00012 2.06899 R23 2.06305 -0.00007 -0.00021 0.00020 -0.00001 2.06305 R24 4.40412 0.00071 0.00012 -0.00079 -0.00066 4.40345 R25 2.74881 0.00003 -0.00005 0.00012 0.00007 2.74888 R26 1.91178 0.00002 0.00000 -0.00003 -0.00002 1.91175 R27 2.58721 0.00008 -0.00020 0.00018 -0.00002 2.58719 R28 2.91185 -0.00031 -0.00018 -0.00002 -0.00020 2.91166 R29 2.93658 -0.00024 0.00002 0.00021 0.00023 2.93682 R30 2.06753 0.00006 0.00005 0.00008 0.00013 2.06766 R31 2.33835 -0.00024 0.00006 0.00002 0.00008 2.33844 R32 2.53971 -0.00012 0.00014 -0.00017 -0.00003 2.53968 R33 2.82344 0.00013 0.00013 -0.00004 0.00010 2.82354 R34 2.07322 0.00001 -0.00006 0.00005 -0.00002 2.07320 R35 2.06970 0.00002 -0.00007 0.00009 0.00002 2.06971 R36 2.61769 -0.00015 0.00014 -0.00006 0.00008 2.61777 R37 2.59196 0.00021 0.00010 0.00003 0.00014 2.59210 R38 2.55287 -0.00008 0.00010 -0.00009 0.00001 2.55288 R39 1.91291 0.00000 0.00006 -0.00006 0.00000 1.91291 R40 2.61197 0.00026 -0.00036 0.00013 -0.00023 2.61174 R41 2.04123 -0.00000 0.00003 -0.00002 0.00001 2.04124 R42 2.50558 -0.00001 0.00004 -0.00001 0.00003 2.50561 R43 2.04028 0.00002 0.00004 -0.00002 0.00003 2.04031 R44 4.02705 0.00041 0.00673 -0.00299 0.00374 4.03080 R45 2.74389 -0.00019 -0.00003 -0.00019 -0.00022 2.74368 R46 1.92869 0.00001 0.00007 -0.00007 -0.00000 1.92868 R47 2.58855 0.00006 0.00012 -0.00010 0.00002 2.58857 R48 2.91752 -0.00007 -0.00012 0.00032 0.00020 2.91772 R49 2.93034 0.00022 -0.00007 -0.00003 -0.00010 2.93024 R50 2.06950 0.00004 -0.00004 -0.00003 -0.00007 2.06943 R51 2.32819 0.00003 -0.00003 0.00005 0.00002 2.32821 R52 2.55060 0.00005 0.00013 -0.00016 -0.00003 2.55057 R53 2.82386 0.00005 0.00018 0.00002 0.00019 2.82406 R54 2.07108 -0.00002 0.00008 -0.00007 0.00001 2.07109 R55 2.06585 0.00009 0.00002 -0.00006 -0.00004 2.06581 R56 2.61790 -0.00032 0.00003 -0.00005 -0.00002 2.61788 R57 2.59199 0.00048 0.00007 -0.00003 0.00005 2.59203 R58 2.55406 -0.00025 -0.00008 -0.00000 -0.00008 2.55398 R59 1.91269 -0.00002 0.00002 -0.00003 -0.00001 1.91268 R60 2.61263 0.00028 -0.00021 0.00009 -0.00012 2.61251 R61 2.03908 -0.00003 -0.00006 -0.00001 -0.00007 2.03901 R62 2.50779 0.00001 0.00021 0.00002 0.00023 2.50802 R63 2.04009 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-0.00928 0.00931 0.00003 -3.00204 D52 3.08804 0.00016 0.00891 0.00066 0.00957 3.09762 D53 -1.07286 -0.00016 0.00717 0.00040 0.00757 -1.06529 D54 0.95433 0.00020 0.00801 -0.00011 0.00790 0.96223 D55 0.90883 -0.00029 0.00966 0.00028 0.00994 0.91877 D56 3.03111 -0.00061 0.00793 0.00001 0.00794 3.03905 D57 -1.22488 -0.00025 0.00877 -0.00050 0.00827 -1.21661 D58 -1.15738 0.00009 0.00949 0.00006 0.00955 -1.14782 D59 0.96490 -0.00023 0.00776 -0.00020 0.00756 0.97246 D60 2.99210 0.00013 0.00860 -0.00071 0.00789 2.99998 D61 0.08638 0.00016 0.01298 0.00093 0.01391 0.10029 D62 3.07277 0.00006 -0.01015 -0.00022 -0.01036 3.06241 D63 -3.05137 0.00018 0.01214 0.00164 0.01378 -3.03758 D64 -0.06498 0.00008 -0.01098 0.00050 -0.01049 -0.07547 D65 -2.57908 -0.00104 0.03282 0.00913 0.04195 -2.53712 D66 1.60278 -0.00030 0.03442 0.00904 0.04346 1.64624 D67 -0.43914 -0.00084 0.03379 0.00987 0.04366 -0.39548 D68 0.26496 -0.00102 -0.05832 -0.00876 -0.06707 0.19789 D69 2.52862 -0.00133 -0.06077 -0.00941 -0.07021 2.45841 D70 -1.94631 -0.00004 -0.06230 -0.00826 -0.07055 -2.01687 D71 2.06770 -0.00007 0.00142 0.00014 0.00156 2.06926 D72 -0.10258 0.00004 0.00132 0.00043 0.00175 -0.10082 D73 -2.18959 0.00007 0.00175 0.00013 0.00188 -2.18770 D74 -1.29744 -0.00013 0.00448 -0.00315 0.00133 -1.29611 D75 2.81547 -0.00001 0.00438 -0.00285 0.00152 2.81700 D76 0.72846 0.00002 0.00481 -0.00316 0.00165 0.73012 D77 0.11693 0.00004 0.00269 -0.00010 0.00259 0.11952 D78 -3.03406 0.00006 0.00555 0.00177 0.00731 -3.02675 D79 3.03404 -0.00003 0.00571 -0.00343 0.00228 3.03631 D80 -0.11696 -0.00000 0.00856 -0.00157 0.00700 -0.10996 D81 2.66358 0.00000 -0.00117 -0.00155 -0.00273 2.66086 D82 -0.52797 -0.00006 0.00019 -0.00223 -0.00203 -0.53001 D83 -1.47613 0.00009 -0.00165 -0.00174 -0.00339 -1.47952 D84 1.61550 0.00002 -0.00029 -0.00241 -0.00270 1.61280 D85 0.59737 0.00000 -0.00171 -0.00145 -0.00316 0.59421 D86 -2.59419 -0.00006 -0.00034 -0.00213 -0.00247 -2.59666 D87 -3.09409 0.00022 0.00374 -0.00029 0.00346 -3.09064 D88 -0.95107 0.00008 0.00272 0.00015 0.00287 -0.94820 D89 1.06763 0.00005 0.00250 -0.00002 0.00249 1.07012 D90 1.00454 0.00021 0.00412 -0.00013 0.00399 1.00853 D91 -3.13562 0.00008 0.00310 0.00031 0.00341 -3.13222 D92 -1.11692 0.00005 0.00288 0.00014 0.00302 -1.11389 D93 -1.01751 0.00018 0.00383 -0.00025 0.00359 -1.01392 D94 1.12551 0.00005 0.00281 0.00019 0.00300 1.12852 D95 -3.13897 0.00002 0.00259 0.00003 0.00262 -3.13635 D96 0.15030 -0.00001 0.00185 -0.00055 0.00130 0.15160 D97 3.12691 0.00003 -0.00051 -0.00030 -0.00081 3.12610 D98 -3.04343 -0.00009 0.00328 -0.00125 0.00203 -3.04140 D99 -0.06681 -0.00005 0.00092 -0.00100 -0.00008 -0.06689 D100 1.21513 0.00007 0.01087 -0.00386 0.00702 1.22214 D101 -1.91037 -0.00011 0.01045 -0.00314 0.00730 -1.90306 D102 -0.89999 0.00012 0.01166 -0.00427 0.00739 -0.89260 D103 2.25770 -0.00006 0.01124 -0.00356 0.00768 2.26538 D104 -2.93599 0.00020 0.01196 -0.00435 0.00761 -2.92838 D105 0.22170 0.00002 0.01153 -0.00363 0.00790 0.22959 D106 -3.11925 -0.00044 -0.00104 0.00090 -0.00014 -3.11939 D107 0.03352 -0.00017 0.00165 -0.00019 0.00146 0.03498 D108 0.00981 -0.00029 -0.00070 0.00035 -0.00035 0.00945 D109 -3.12061 -0.00002 0.00198 -0.00074 0.00124 -3.11937 D110 3.11606 0.00051 0.00111 -0.00152 -0.00042 3.11564 D111 -0.01879 0.00005 0.00016 -0.00054 -0.00038 -0.01917 D112 -0.01173 0.00035 0.00074 -0.00091 -0.00017 -0.01190 D113 3.13660 -0.00010 -0.00020 0.00007 -0.00013 3.13647 D114 -0.00442 0.00013 0.00041 0.00037 0.00078 -0.00365 D115 -3.14150 0.00029 0.00106 -0.00057 0.00049 -3.14101 D116 3.12619 -0.00014 -0.00222 0.00144 -0.00079 3.12541 D117 -0.01088 0.00002 -0.00157 0.00050 -0.00107 -0.01195 D118 0.00933 -0.00028 -0.00051 0.00115 0.00063 0.00996 D119 -2.95006 -0.00058 -0.00095 -0.00037 -0.00131 -2.95138 D120 -3.13844 0.00014 0.00035 0.00025 0.00060 -3.13785 D121 0.18535 -0.00016 -0.00009 -0.00127 -0.00135 0.18400 D122 -0.00291 0.00009 0.00005 -0.00092 -0.00086 -0.00377 D123 2.96153 0.00040 0.00183 0.00038 0.00221 2.96374 D124 3.13406 -0.00007 -0.00061 0.00004 -0.00056 3.13350 D125 -0.18469 0.00024 0.00117 0.00134 0.00251 -0.18218 D126 -0.72372 0.00137 -0.02511 0.00218 -0.02292 -0.74663 D127 -3.10280 -0.00050 -0.02820 0.00430 -0.02390 -3.12670 D128 1.17252 0.00062 -0.02217 0.00258 -0.01961 1.15292 D129 2.63274 0.00102 -0.02642 0.00051 -0.02589 2.60685 D130 0.25366 -0.00085 -0.02950 0.00263 -0.02688 0.22679 D131 -1.75420 0.00027 -0.02348 0.00091 -0.02258 -1.77678 D132 1.49812 -0.00002 0.00053 -0.00239 -0.00186 1.49626 D133 -0.67470 0.00003 0.00102 -0.00277 -0.00176 -0.67646 D134 -2.75689 -0.00008 0.00066 -0.00210 -0.00144 -2.75832 D135 -1.93564 0.00004 0.00212 -0.00301 -0.00088 -1.93652 D136 2.17473 0.00009 0.00261 -0.00339 -0.00078 2.17394 D137 0.09255 -0.00001 0.00226 -0.00272 -0.00046 0.09208 D138 0.13126 -0.00005 -0.00182 0.00092 -0.00090 0.13036 D139 -3.04147 -0.00008 -0.00481 0.00041 -0.00440 -3.04587 D140 2.98087 -0.00002 -0.00019 0.00030 0.00011 2.98098 D141 -0.19186 -0.00005 -0.00318 -0.00021 -0.00339 -0.19525 D142 -3.02656 -0.00028 -0.00250 0.00103 -0.00148 -3.02804 D143 0.12839 -0.00022 -0.00386 0.00421 0.00035 0.12874 D144 -0.82826 0.00020 -0.00287 0.00132 -0.00155 -0.82981 D145 2.32669 0.00025 -0.00423 0.00451 0.00028 2.32697 D146 1.22389 -0.00002 -0.00292 0.00092 -0.00200 1.22189 D147 -1.90435 0.00003 -0.00428 0.00411 -0.00017 -1.90452 D148 -1.04097 -0.00015 -0.00268 0.00069 -0.00199 -1.04296 D149 1.06928 0.00004 -0.00273 0.00083 -0.00190 1.06738 D150 3.08243 0.00002 -0.00313 0.00098 -0.00215 3.08029 D151 3.01799 -0.00005 -0.00228 0.00018 -0.00211 3.01589 D152 -1.15494 0.00014 -0.00233 0.00031 -0.00202 -1.15696 D153 0.85821 0.00011 -0.00273 0.00047 -0.00227 0.85594 D154 1.00726 -0.00004 -0.00212 0.00019 -0.00193 1.00533 D155 3.11751 0.00015 -0.00217 0.00032 -0.00185 3.11567 D156 -1.15252 0.00013 -0.00257 0.00048 -0.00209 -1.15461 D157 -0.00912 -0.00003 0.00617 -0.00370 0.00247 -0.00666 D158 3.10580 -0.00002 -0.00412 -0.00009 -0.00421 3.10159 D159 -3.13687 0.00002 0.00476 -0.00040 0.00436 -3.13250 D160 -0.02195 0.00003 -0.00553 0.00321 -0.00231 -0.02426 D161 -1.53948 0.00054 -0.00950 -0.00411 -0.01361 -1.55309 D162 1.56474 0.00060 -0.00931 -0.00398 -0.01329 1.55144 D163 2.63025 0.00014 -0.00932 -0.00404 -0.01336 2.61689 D164 -0.54871 0.00020 -0.00913 -0.00391 -0.01305 -0.56176 D165 0.58639 0.00021 -0.00907 -0.00460 -0.01368 0.57271 D166 -2.59258 0.00027 -0.00889 -0.00448 -0.01336 -2.60594 D167 3.11626 -0.00006 0.00011 0.00064 0.00075 3.11702 D168 -0.03717 0.00003 0.00045 0.00013 0.00057 -0.03660 D169 0.00390 -0.00013 -0.00001 0.00053 0.00052 0.00442 D170 3.13365 -0.00004 0.00032 0.00002 0.00034 3.13399 D171 -3.11237 -0.00002 -0.00005 -0.00059 -0.00064 -3.11301 D172 0.00850 0.00006 -0.00014 0.00059 0.00045 0.00895 D173 -0.00268 0.00002 0.00012 -0.00049 -0.00036 -0.00304 D174 3.11819 0.00010 0.00004 0.00069 0.00073 3.11892 D175 -0.00383 0.00020 -0.00011 -0.00039 -0.00050 -0.00433 D176 3.13511 0.00001 0.00134 -0.00153 -0.00019 3.13492 D177 -3.13373 0.00012 -0.00044 0.00012 -0.00033 -3.13405 D178 0.00521 -0.00007 0.00101 -0.00102 -0.00002 0.00519 D179 0.00047 0.00010 -0.00019 0.00026 0.00007 0.00054 D180 -3.13366 0.00012 -0.00027 -0.00004 -0.00031 -3.13397 D181 -3.12186 0.00002 -0.00011 -0.00083 -0.00094 -3.12280 D182 0.02719 0.00004 -0.00019 -0.00113 -0.00132 0.02587 D183 0.00207 -0.00018 0.00018 0.00008 0.00026 0.00233 D184 3.13621 -0.00018 0.00030 0.00038 0.00068 3.13689 D185 -3.13679 0.00001 -0.00131 0.00125 -0.00006 -3.13685 D186 -0.00265 0.00001 -0.00119 0.00155 0.00036 -0.00229 D187 1.74596 -0.00043 0.01111 0.00684 0.01795 1.76391 D188 -2.16491 0.00094 0.01416 0.00608 0.02026 -2.14465 D189 -0.23852 0.00029 0.02062 0.00363 0.02423 -0.21429 D190 -1.38669 -0.00042 0.01099 0.00648 0.01747 -1.36921 D191 0.98563 0.00095 0.01404 0.00572 0.01978 1.00541 D192 2.91202 0.00030 0.02050 0.00327 0.02375 2.93577 D193 -2.21765 -0.00004 -0.05700 -0.00160 -0.05860 -2.27625 D194 -0.09369 0.00000 -0.05494 -0.00185 -0.05679 -0.15048 D195 2.02454 0.00004 -0.05729 -0.00176 -0.05905 1.96549 D196 0.92523 -0.00002 -0.05361 -0.00106 -0.05467 0.87056 D197 3.04919 0.00001 -0.05155 -0.00131 -0.05286 2.99633 D198 -1.11577 0.00006 -0.05390 -0.00122 -0.05511 -1.17088 D199 -2.17896 -0.00001 -0.02782 -0.00262 -0.03044 -2.20940 D200 -0.05600 -0.00000 -0.02699 -0.00240 -0.02939 -0.08539 D201 2.06417 0.00003 -0.02800 -0.00252 -0.03052 2.03365 D202 0.96801 -0.00001 -0.02842 -0.00045 -0.02887 0.93914 D203 3.09097 -0.00001 -0.02758 -0.00023 -0.02782 3.06315 D204 -1.07204 0.00002 -0.02859 -0.00036 -0.02895 -1.10099 D205 -2.16252 -0.00007 -0.06471 -0.00606 -0.07077 -2.23329 D206 -0.03943 -0.00002 -0.06196 -0.00641 -0.06837 -0.10779 D207 2.07924 0.00002 -0.06457 -0.00654 -0.07111 2.00813 D208 0.96951 -0.00004 -0.06180 -0.00417 -0.06597 0.90354 D209 3.09261 0.00000 -0.05906 -0.00451 -0.06357 3.02904 D210 -1.07191 0.00004 -0.06167 -0.00464 -0.06632 -1.13823 D211 -1.84901 -0.00002 0.02617 -0.00405 0.02211 -1.82689 D212 0.26416 0.00000 0.02391 -0.00380 0.02011 0.28427 D213 2.39523 0.00002 0.02535 -0.00386 0.02149 2.41672 D214 1.26165 -0.00005 0.02318 -0.00456 0.01863 1.28028 D215 -2.90836 -0.00003 0.02092 -0.00430 0.01662 -2.89174 D216 -0.77730 -0.00001 0.02237 -0.00436 0.01801 -0.75929 Item Value Threshold Converged? Maximum Force 0.004610 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.327838 0.001800 NO RMS Displacement 0.076250 0.001200 NO Predicted change in Energy=-4.009447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:36:11 2025, MaxMem= 4026531840 cpu: 3.7 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.190525 5.079112 -0.657273 2 6 0 1.950900 5.073507 -1.424442 3 6 0 1.479231 6.527105 -1.531321 4 8 0 1.362267 7.222176 -0.505556 5 6 0 0.882195 4.182895 -0.751583 6 16 0 -0.631919 3.982883 -1.797418 7 1 0 3.243241 5.713624 0.128698 8 1 0 2.188192 4.665476 -2.409518 9 1 0 1.340440 3.204666 -0.580219 10 1 0 0.623545 4.608286 0.222010 11 7 0 -0.642937 9.023694 0.754203 12 6 0 -1.458500 8.025888 1.445110 13 6 0 -0.683608 7.382652 2.615672 14 8 0 -1.124059 7.414280 3.765121 15 6 0 -1.987237 7.013304 0.409652 16 16 0 -2.984374 5.633216 1.135682 17 1 0 0.085204 8.678334 0.133568 18 1 0 -2.287353 8.563306 1.906854 19 1 0 -2.602263 7.569694 -0.305115 20 1 0 -1.148577 6.588090 -0.145043 21 7 0 -2.894784 -3.723178 1.918675 22 6 0 -3.224014 -2.315083 1.760983 23 6 0 -4.108482 -2.040407 0.529610 24 8 0 -4.870954 -1.065781 0.525893 25 6 0 -1.903712 -1.496950 1.709264 26 6 0 -2.084420 -0.016620 1.617290 27 7 0 -2.566906 0.770420 2.650118 28 6 0 -1.860122 0.858576 0.585188 29 6 0 -2.629523 2.050557 2.223115 30 7 0 -2.209270 2.139637 0.968724 31 1 0 -1.923464 -4.003895 1.884289 32 1 0 -3.825210 -1.994423 2.617089 33 1 0 -1.328340 -1.752115 2.607846 34 1 0 -1.312552 -1.821873 0.846412 35 1 0 -2.822130 0.454897 3.577476 36 1 0 -1.478184 0.649988 -0.403444 37 1 0 -2.972301 2.872718 2.833257 38 7 0 -7.359213 0.314664 -0.276946 39 6 0 -7.759149 0.522040 -1.657177 40 6 0 -8.699281 -0.566229 -2.219077 41 8 0 -9.010360 -0.564592 -3.411194 42 6 0 -6.533396 0.664331 -2.596162 43 6 0 -5.633781 1.806274 -2.249794 44 7 0 -5.780443 3.093842 -2.739466 45 6 0 -4.556461 1.874588 -1.403552 46 6 0 -4.818484 3.874309 -2.199024 47 7 0 -4.055741 3.162954 -1.378278 48 1 0 -6.551670 -0.281736 -0.092997 49 1 0 -8.338501 1.451226 -1.671133 50 1 0 -5.948654 -0.261580 -2.552259 51 1 0 -6.908897 0.753382 -3.618958 52 1 0 -6.480623 3.405664 -3.400491 53 1 0 -4.129874 1.083290 -0.806805 54 1 0 -4.704864 4.924777 -2.420526 55 30 0 -2.395954 3.868076 -0.267139 56 6 0 4.218942 4.222867 -0.913726 57 8 0 4.184723 3.404935 -1.835458 58 6 0 5.412883 4.336941 0.018150 59 1 0 6.324443 4.405646 -0.582454 60 1 0 5.360750 5.197002 0.691048 61 1 0 5.481856 3.424088 0.619785 62 7 0 1.233924 7.004799 -2.758086 63 1 0 1.277896 6.416061 -3.577594 64 1 0 0.875806 7.946128 -2.865530 65 6 0 -0.857312 10.363772 0.857970 66 8 0 -1.736325 10.856290 1.570416 67 6 0 0.065518 11.232496 0.017746 68 1 0 0.537409 11.978427 0.664699 69 1 0 0.843921 10.666620 -0.501371 70 1 0 -0.532560 11.772984 -0.723816 71 7 0 0.495845 6.795839 2.293971 72 1 0 0.899173 6.847576 1.361563 73 1 0 1.064502 6.425640 3.044188 74 6 0 -3.833936 -4.613272 2.366012 75 8 0 -5.006286 -4.275840 2.526433 76 6 0 -3.340875 -6.020684 2.639489 77 1 0 -3.981458 -6.730897 2.108647 78 1 0 -2.301858 -6.182753 2.341268 79 1 0 -3.436627 -6.226548 3.710893 80 7 0 -3.951302 -2.867656 -0.517829 81 1 0 -3.383649 -3.700562 -0.443645 82 1 0 -4.517072 -2.739661 -1.346465 83 6 0 -7.798755 1.134963 0.728192 84 8 0 -8.654385 2.004169 0.551438 85 6 0 -7.190360 0.867585 2.093481 86 1 0 -7.930604 0.354693 2.718803 87 1 0 -6.287457 0.255092 2.041496 88 1 0 -6.963869 1.824900 2.571196 89 7 0 -9.151486 -1.474774 -1.329273 90 1 0 -8.877683 -1.435722 -0.358233 91 1 0 -9.797922 -2.189963 -1.633321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0685707 0.0270047 0.0233869 Leave Link 202 at Sun Jan 5 00:36:11 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7566.4540391682 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6810 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.17D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 482 GePol: Fraction of low-weight points (<1% of avg) = 7.08% GePol: Cavity surface area = 862.218 Ang**2 GePol: Cavity volume = 970.042 Ang**3 Leave Link 301 at Sun Jan 5 00:36:11 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26886 LenP2D= 82553. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:36:12 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:36:12 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.011313 0.012653 -0.023701 Rot= 1.000000 0.000087 -0.000173 -0.000573 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39225717500 Leave Link 401 at Sun Jan 5 00:36:15 2025, MaxMem= 4026531840 cpu: 67.3 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139128300. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 6809. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3214 2359. Iteration 1 A^-1*A deviation from unit magnitude is 1.10D-14 for 6809. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 5327 4735. E= -3298.67540541803 DIIS: error= 1.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.67540541803 IErMin= 1 ErrMin= 1.93D-03 ErrMax= 1.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-03 BMatP= 7.45D-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= 0.760 Goal= None Shift= 0.000 GapD= 0.760 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.73D-04 MaxDP=8.21D-03 OVMax= 1.86D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.73D-04 CP: 1.00D+00 E= -3298.68905788937 Delta-E= -0.013652471345 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68905788937 IErMin= 2 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-05 BMatP= 7.45D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: -0.723D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.721D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=1.58D-03 DE=-1.37D-02 OVMax= 3.12D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.15D-05 CP: 1.00D+00 1.09D+00 E= -3298.68919985396 Delta-E= -0.000141964587 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68919985396 IErMin= 3 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 8.31D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.352D-01 0.472D+00 0.563D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.352D-01 0.472D+00 0.564D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.07D-03 DE=-1.42D-04 OVMax= 1.36D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.33D-06 CP: 1.00D+00 1.10D+00 6.90D-01 E= -3298.68922275214 Delta-E= -0.000022898184 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68922275214 IErMin= 4 ErrMin= 1.40D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 3.31D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.106D-01 0.131D+00 0.364D+00 0.516D+00 Coeff-En: 0.000D+00 0.000D+00 0.218D+00 0.782D+00 Coeff: -0.106D-01 0.130D+00 0.364D+00 0.516D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=4.74D-04 DE=-2.29D-05 OVMax= 7.64D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.34D-06 CP: 1.00D+00 1.11D+00 7.38D-01 7.26D-01 E= -3298.68923102109 Delta-E= -0.000008268946 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68923102109 IErMin= 5 ErrMin= 2.92D-05 ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-07 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.103D-01 0.127D+00 0.272D+00 0.592D+00 Coeff: -0.141D-02 0.103D-01 0.127D+00 0.272D+00 0.592D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=1.95D-04 DE=-8.27D-06 OVMax= 1.70D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.00D-06 CP: 1.00D+00 1.11D+00 7.66D-01 7.64D-01 7.40D-01 E= -3298.68923165629 Delta-E= -0.000000635200 Rises=F Damp=F DIIS: error= 6.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68923165629 IErMin= 6 ErrMin= 6.31D-06 ErrMax= 6.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 7.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-03-0.132D-01 0.211D-01 0.820D-01 0.326D+00 0.583D+00 Coeff: 0.678D-03-0.132D-01 0.211D-01 0.820D-01 0.326D+00 0.583D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=4.04D-05 DE=-6.35D-07 OVMax= 5.11D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.87D-07 CP: 1.00D+00 1.11D+00 7.73D-01 7.73D-01 7.78D-01 CP: 6.78D-01 E= -3298.68923175189 Delta-E= -0.000000095601 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68923175189 IErMin= 7 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-09 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-03-0.738D-02 0.132D-02 0.214D-01 0.119D+00 0.293D+00 Coeff-Com: 0.572D+00 Coeff: 0.442D-03-0.738D-02 0.132D-02 0.214D-01 0.119D+00 0.293D+00 Coeff: 0.572D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=1.57D-05 DE=-9.56D-08 OVMax= 2.09D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.11D+00 7.72D-01 7.80D-01 7.88D-01 CP: 6.92D-01 8.25D-01 E= -3298.68923175823 Delta-E= -0.000000006339 Rises=F Damp=F DIIS: error= 8.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68923175823 IErMin= 8 ErrMin= 8.93D-07 ErrMax= 8.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 7.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03-0.196D-02-0.209D-02-0.190D-03 0.156D-01 0.719D-01 Coeff-Com: 0.312D+00 0.604D+00 Coeff: 0.136D-03-0.196D-02-0.209D-02-0.190D-03 0.156D-01 0.719D-01 Coeff: 0.312D+00 0.604D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=5.88D-06 DE=-6.34D-09 OVMax= 9.36D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 1.00D+00 1.11D+00 7.72D-01 7.80D-01 7.93D-01 CP: 7.15D-01 8.99D-01 7.84D-01 E= -3298.68923175912 Delta-E= -0.000000000895 Rises=F Damp=F DIIS: error= 4.95D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68923175912 IErMin= 9 ErrMin= 4.95D-07 ErrMax= 4.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04-0.139D-03-0.149D-02-0.326D-02-0.783D-02 0.103D-02 Coeff-Com: 0.107D+00 0.365D+00 0.540D+00 Coeff: 0.208D-04-0.139D-03-0.149D-02-0.326D-02-0.783D-02 0.103D-02 Coeff: 0.107D+00 0.365D+00 0.540D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=2.34D-06 DE=-8.95D-10 OVMax= 2.81D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.11D+00 7.73D-01 7.80D-01 7.93D-01 CP: 7.22D-01 9.17D-01 8.34D-01 6.71D-01 E= -3298.68923175934 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68923175934 IErMin=10 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 2.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.830D-05 0.210D-03-0.508D-03-0.174D-02-0.656D-02-0.103D-01 Coeff-Com: 0.102D-01 0.102D+00 0.285D+00 0.622D+00 Coeff: -0.830D-05 0.210D-03-0.508D-03-0.174D-02-0.656D-02-0.103D-01 Coeff: 0.102D-01 0.102D+00 0.285D+00 0.622D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.84D-09 MaxDP=7.48D-07 DE=-2.11D-10 OVMax= 1.08D-06 Error on total polarization charges = 0.01298 SCF Done: E(RB3LYP) = -3298.68923176 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0283 KE= 3.207788980073D+03 PE=-2.290183809350D+04 EE= 8.828905842497D+03 Leave Link 502 at Sun Jan 5 00:37:29 2025, MaxMem= 4026531840 cpu: 1677.7 elap: 74.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:37:29 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= 42778 NPrTT= 267116 LenC2= 26886 LenP2D= 82553. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 311 Leave Link 701 at Sun Jan 5 00:37:32 2025, MaxMem= 4026531840 cpu: 70.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:37:32 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:37:45 2025, MaxMem= 4026531840 cpu: 302.2 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.13534909D+00-9.26084257D+00-1.71838732D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000052846 0.000208906 0.000100705 2 6 -0.000074613 -0.000153510 -0.000023514 3 6 -0.000155739 -0.000198174 -0.000602763 4 8 0.000378872 0.000124425 0.000135067 5 6 0.000198650 -0.000040152 0.000021394 6 16 -0.000418252 -0.000007091 -0.000132473 7 1 0.000016312 0.000022243 0.000011976 8 1 -0.000023946 0.000028767 -0.000059997 9 1 -0.000012556 0.000035634 -0.000010162 10 1 -0.000027551 -0.000030118 -0.000076733 11 7 -0.000640733 0.000443829 -0.000203922 12 6 0.000384138 0.000459683 -0.000040426 13 6 -0.000027074 -0.000290231 -0.000445096 14 8 -0.000166781 -0.000124611 0.000304924 15 6 0.000233244 -0.000024372 0.000085028 16 16 -0.000222459 0.000391850 0.000085525 17 1 0.000142305 -0.000075644 0.000125983 18 1 -0.000016515 -0.000037802 0.000016904 19 1 -0.000007639 0.000007465 0.000064169 20 1 -0.000001926 0.000012662 0.000043917 21 7 -0.000044000 -0.000006778 -0.000089128 22 6 0.000062182 0.000029836 -0.000020060 23 6 -0.000026643 -0.000175762 0.000032660 24 8 0.000282176 -0.000075031 -0.000008453 25 6 0.000018123 -0.000005961 0.000007878 26 6 -0.000076737 -0.000028078 0.000111975 27 7 -0.000020257 0.000036246 -0.000108697 28 6 0.000142997 0.000031423 -0.000273007 29 6 -0.000135132 -0.000187657 -0.000061363 30 7 -0.000029861 0.000410543 0.000723320 31 1 0.000061470 0.000029427 0.000061880 32 1 0.000029416 0.000057486 0.000025264 33 1 -0.000005595 -0.000021906 0.000037051 34 1 0.000054339 0.000052406 -0.000010769 35 1 -0.000000968 -0.000043032 -0.000017978 36 1 0.000002805 -0.000019804 0.000006497 37 1 0.000051681 0.000011222 0.000035894 38 7 -0.000231498 -0.000074626 -0.000000829 39 6 0.000065114 0.000222289 0.000013588 40 6 0.000013513 0.000143650 0.000016945 41 8 0.000030169 -0.000027614 -0.000014524 42 6 0.000031120 -0.000129557 -0.000091299 43 6 -0.000213455 0.000014622 0.000066605 44 7 0.000102875 -0.000019805 -0.000023001 45 6 0.000002108 0.000046632 0.000002300 46 6 -0.000141663 0.000003404 0.000182710 47 7 -0.000142579 0.000116425 -0.000086531 48 1 0.000002401 -0.000039715 -0.000074962 49 1 -0.000046809 0.000032226 0.000018999 50 1 -0.000013077 -0.000009678 -0.000024797 51 1 0.000038157 0.000026284 -0.000070838 52 1 0.000008875 -0.000073039 -0.000026409 53 1 0.000066216 0.000000292 -0.000054644 54 1 0.000018895 -0.000012876 -0.000025911 55 30 0.000622924 -0.000606936 -0.000209856 56 6 0.000113427 -0.000050563 -0.000042173 57 8 -0.000054866 0.000006273 0.000048881 58 6 -0.000118902 0.000043967 0.000044927 59 1 0.000030519 -0.000011265 -0.000013038 60 1 0.000022664 -0.000009573 0.000015595 61 1 0.000035537 -0.000009975 -0.000065160 62 7 0.000172420 0.000011457 0.000253002 63 1 -0.000040669 -0.000052924 -0.000017231 64 1 0.000023512 0.000022999 -0.000029976 65 6 0.000117081 -0.000591965 0.000021893 66 8 -0.000147445 0.000204948 0.000093896 67 6 0.000015888 0.000002450 -0.000062014 68 1 0.000014442 0.000012757 0.000014542 69 1 0.000014451 -0.000005057 -0.000021841 70 1 -0.000005993 0.000010853 0.000045937 71 7 0.000015803 -0.000128960 0.000156763 72 1 0.000032840 0.000112928 -0.000122742 73 1 -0.000107053 -0.000071927 0.000016644 74 6 -0.000097385 -0.000000782 -0.000037469 75 8 0.000030048 -0.000035703 0.000034767 76 6 0.000070041 0.000023541 0.000042203 77 1 -0.000027143 -0.000000976 0.000005765 78 1 -0.000016961 -0.000035381 -0.000001293 79 1 -0.000023992 0.000003051 -0.000001412 80 7 -0.000014669 0.000072764 0.000046770 81 1 0.000035089 0.000035943 -0.000023522 82 1 0.000001373 0.000004547 0.000007148 83 6 -0.000242760 -0.000239931 0.000041452 84 8 0.000054239 0.000095255 -0.000024246 85 6 0.000019272 -0.000014340 -0.000018980 86 1 -0.000040891 0.000074219 -0.000022151 87 1 -0.000044326 0.000063809 0.000026554 88 1 0.000043921 0.000015968 0.000045519 89 7 -0.000031057 -0.000018299 0.000083028 90 1 0.000035189 0.000008438 0.000011704 91 1 0.000032187 -0.000008860 -0.000004760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723320 RMS 0.000145296 Leave Link 716 at Sun Jan 5 00:37:45 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002338303 RMS 0.000309024 Search for a local minimum. Step number 56 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30902D-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 DE= -6.71D-05 DEPred=-4.01D-05 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 2.3490D-01 9.1438D-01 Trust test= 1.67D+00 RLast= 3.05D-01 DXMaxT set to 2.35D-01 ITU= 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 ITU= 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- -0.00868 0.00004 0.00119 0.00196 0.00283 Eigenvalues --- 0.00334 0.00375 0.00441 0.00473 0.00492 Eigenvalues --- 0.00503 0.00522 0.00543 0.00600 0.00659 Eigenvalues --- 0.00670 0.00713 0.00775 0.00877 0.00964 Eigenvalues --- 0.01055 0.01149 0.01281 0.01360 0.01391 Eigenvalues --- 0.01399 0.01433 0.01463 0.01508 0.01518 Eigenvalues --- 0.01614 0.01736 0.01839 0.01952 0.02059 Eigenvalues --- 0.02096 0.02118 0.02168 0.02179 0.02187 Eigenvalues --- 0.02273 0.02291 0.02316 0.02369 0.02401 Eigenvalues --- 0.02404 0.02436 0.02475 0.02520 0.02526 Eigenvalues --- 0.02548 0.02559 0.02693 0.02917 0.02997 Eigenvalues --- 0.03175 0.03313 0.03498 0.03599 0.03986 Eigenvalues --- 0.04099 0.04235 0.04541 0.04631 0.04682 Eigenvalues --- 0.04869 0.05053 0.05159 0.05337 0.05375 Eigenvalues --- 0.05531 0.05562 0.05863 0.05965 0.06015 Eigenvalues --- 0.06170 0.06343 0.06483 0.06501 0.06887 Eigenvalues --- 0.06937 0.06945 0.06961 0.07008 0.07043 Eigenvalues --- 0.07385 0.07567 0.07585 0.07609 0.07637 Eigenvalues --- 0.09323 0.09543 0.09704 0.10135 0.10784 Eigenvalues --- 0.11203 0.11447 0.11838 0.12198 0.12512 Eigenvalues --- 0.13052 0.13140 0.14009 0.14239 0.14784 Eigenvalues --- 0.14822 0.15209 0.15440 0.15674 0.15739 Eigenvalues --- 0.15811 0.15918 0.15924 0.15945 0.15974 Eigenvalues --- 0.15986 0.15990 0.15993 0.15995 0.15998 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16004 Eigenvalues --- 0.16007 0.16010 0.16026 0.16031 0.16052 Eigenvalues --- 0.16060 0.16084 0.16124 0.16170 0.16384 Eigenvalues --- 0.16661 0.16984 0.17456 0.17844 0.18148 Eigenvalues --- 0.18598 0.19370 0.19800 0.20035 0.20997 Eigenvalues --- 0.21552 0.21896 0.22073 0.22158 0.22169 Eigenvalues --- 0.22693 0.22845 0.23001 0.23479 0.23637 Eigenvalues --- 0.23705 0.23752 0.24228 0.24749 0.24797 Eigenvalues --- 0.24952 0.24974 0.25005 0.25022 0.25034 Eigenvalues --- 0.25115 0.25213 0.25293 0.25447 0.25569 Eigenvalues --- 0.25717 0.26142 0.26317 0.27580 0.28926 Eigenvalues --- 0.29011 0.29115 0.29405 0.29559 0.29741 Eigenvalues --- 0.30430 0.30890 0.31402 0.31527 0.31559 Eigenvalues --- 0.31566 0.31945 0.32234 0.33132 0.33271 Eigenvalues --- 0.33366 0.33612 0.34717 0.34736 0.34774 Eigenvalues --- 0.34805 0.34809 0.34811 0.34812 0.34813 Eigenvalues --- 0.34814 0.34814 0.34819 0.34851 0.35547 Eigenvalues --- 0.35828 0.35923 0.35959 0.35993 0.36008 Eigenvalues --- 0.36017 0.36030 0.36038 0.36049 0.36096 Eigenvalues --- 0.36112 0.36116 0.36140 0.36267 0.36443 Eigenvalues --- 0.36785 0.37279 0.37871 0.41847 0.43160 Eigenvalues --- 0.44919 0.45832 0.45963 0.45966 0.45970 Eigenvalues --- 0.45975 0.45977 0.45991 0.46032 0.46353 Eigenvalues --- 0.47863 0.48188 0.50825 0.51244 0.51310 Eigenvalues --- 0.51370 0.51486 0.51689 0.53173 0.54040 Eigenvalues --- 0.54091 0.54563 0.54954 0.55392 0.55877 Eigenvalues --- 0.56118 0.56432 0.57490 0.58062 0.58293 Eigenvalues --- 0.59724 0.70068 0.91479 0.91519 0.91606 Eigenvalues --- 0.93106 0.97072 0.97412 0.97758 0.98152 Eigenvalues --- 1.85722 3.74217 Eigenvalue 1 is -8.68D-03 should be greater than 0.000000 Eigenvector: D68 D66 D65 D67 D33 1 0.26747 -0.22186 -0.21113 -0.20950 -0.18903 D40 D41 D69 D129 D82 1 -0.15943 -0.15901 0.15647 -0.14770 0.13169 Eigenvalue 2 is 4.18D-05 Eigenvector: D207 D205 D206 D210 D208 1 0.23728 0.23631 0.22771 0.22461 0.22363 D209 D195 D70 D193 D69 1 0.21504 0.20093 0.20070 0.19844 0.19365 Use linear search instead of GDIIS. RFO step: Lambda=-9.09107594D-03 EMin=-8.68043868D-03 I= 1 Eig= -8.68D-03 Dot1= -1.13D-03 I= 1 Stepn= -5.87D-01 RXN= 5.87D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.13D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.87D-01 in eigenvector direction(s). Step.Grad= 4.36D-05. Quartic linear search produced a step of 1.67947. Iteration 1 RMS(Cart)= 0.21845932 RMS(Int)= 0.00629489 Iteration 2 RMS(Cart)= 0.05508031 RMS(Int)= 0.00036710 Iteration 3 RMS(Cart)= 0.00093868 RMS(Int)= 0.00025846 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00025846 ITry= 1 IFail=0 DXMaxC= 1.33D+00 DCOld= 1.00D+10 DXMaxT= 2.35D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75489 0.00006 -0.00005 0.00172 0.00167 2.75656 R2 1.91146 0.00003 0.00004 -0.00015 -0.00011 1.91135 R3 2.57486 0.00003 -0.00031 0.00315 0.00284 2.57770 R4 2.89495 -0.00018 -0.00067 -0.00501 -0.00567 2.88927 R5 2.92026 0.00027 0.00046 -0.00151 -0.00106 2.91920 R6 2.06419 0.00004 0.00022 0.00061 0.00082 2.06502 R7 2.35193 0.00015 0.00035 0.00280 0.00316 2.35509 R8 2.53062 -0.00023 -0.00035 -0.00487 -0.00522 2.52540 R9 3.49794 0.00021 -0.00052 0.00253 0.00201 3.49995 R10 2.06689 -0.00004 -0.00008 -0.00120 -0.00128 2.06561 R11 2.06642 -0.00007 -0.00015 -0.00201 -0.00216 2.06425 R12 4.41839 0.00026 0.00373 -0.00309 0.00064 4.41903 R13 2.76321 -0.00029 0.00078 -0.01008 -0.00930 2.75391 R14 1.92219 0.00005 0.00026 0.00065 0.00091 1.92309 R15 2.57206 -0.00035 0.00045 -0.00436 -0.00392 2.56815 R16 2.91804 0.00002 0.00041 -0.00497 -0.00456 2.91348 R17 2.91353 -0.00023 0.00004 -0.00246 -0.00242 2.91111 R18 2.06060 0.00000 0.00007 -0.00123 -0.00117 2.05944 R19 2.32692 0.00034 -0.00021 0.00464 0.00443 2.33135 R20 2.56262 -0.00003 0.00117 -0.00175 -0.00058 2.56204 R21 3.49780 -0.00021 -0.00171 0.00566 0.00395 3.50176 R22 2.06899 -0.00003 0.00021 -0.00207 -0.00187 2.06712 R23 2.06305 -0.00003 -0.00001 0.00402 0.00401 2.06706 R24 4.40345 0.00047 -0.00112 0.01488 0.01376 4.41721 R25 2.74888 0.00002 0.00012 -0.00087 -0.00075 2.74813 R26 1.91175 0.00005 -0.00004 0.00147 0.00143 1.91318 R27 2.58719 0.00009 -0.00004 0.00491 0.00487 2.59206 R28 2.91166 -0.00022 -0.00033 -0.00300 -0.00333 2.90832 R29 2.93682 -0.00023 0.00039 -0.00154 -0.00115 2.93566 R30 2.06766 0.00002 0.00022 0.00259 0.00280 2.07046 R31 2.33844 -0.00023 0.00014 -0.00229 -0.00215 2.33628 R32 2.53968 -0.00009 -0.00004 -0.00121 -0.00125 2.53843 R33 2.82354 0.00011 0.00016 0.00081 0.00098 2.82451 R34 2.07320 0.00003 -0.00003 0.00260 0.00257 2.07578 R35 2.06971 0.00002 0.00003 0.00067 0.00069 2.07040 R36 2.61777 -0.00004 0.00014 -0.00370 -0.00358 2.61419 R37 2.59210 0.00005 0.00023 0.00209 0.00233 2.59444 R38 2.55288 0.00004 0.00002 -0.00074 -0.00075 2.55214 R39 1.91291 -0.00000 0.00000 0.00027 0.00027 1.91318 R40 2.61174 0.00018 -0.00039 0.00456 0.00419 2.61593 R41 2.04124 -0.00000 0.00001 -0.00029 -0.00027 2.04096 R42 2.50561 -0.00001 0.00005 -0.00058 -0.00053 2.50508 R43 2.04031 0.00001 0.00004 0.00041 0.00045 2.04076 R44 4.03080 0.00019 0.00628 -0.00935 -0.00306 4.02773 R45 2.74368 -0.00015 -0.00036 0.00080 0.00044 2.74412 R46 1.92868 0.00001 -0.00001 0.00141 0.00140 1.93009 R47 2.58857 0.00008 0.00003 0.00480 0.00483 2.59340 R48 2.91772 -0.00015 0.00034 -0.00373 -0.00340 2.91432 R49 2.93024 0.00027 -0.00017 -0.00214 -0.00231 2.92793 R50 2.06943 0.00005 -0.00012 0.00267 0.00255 2.07198 R51 2.32821 0.00001 0.00004 -0.00001 0.00002 2.32824 R52 2.55057 0.00005 -0.00005 0.00138 0.00133 2.55190 R53 2.82406 0.00011 0.00032 -0.00144 -0.00111 2.82294 R54 2.07109 0.00000 0.00002 0.00140 0.00143 2.07252 R55 2.06581 0.00006 -0.00006 0.00188 0.00181 2.06763 R56 2.61788 -0.00026 -0.00003 -0.00159 -0.00163 2.61625 R57 2.59203 0.00055 0.00008 0.00186 0.00194 2.59398 R58 2.55398 -0.00028 -0.00014 -0.00075 -0.00091 2.55307 R59 1.91268 -0.00001 -0.00001 -0.00040 -0.00041 1.91226 R60 2.61251 0.00032 -0.00021 0.00042 0.00023 2.61274 R61 2.03901 -0.00000 -0.00011 0.00059 0.00048 2.03949 R62 2.50802 -0.00004 0.00039 -0.00075 -0.00036 2.50766 R63 2.04008 -0.00000 -0.00002 -0.00021 -0.00022 2.03985 R64 4.00279 0.00044 -0.00444 0.02958 0.02514 4.02794 R65 2.32964 -0.00004 0.00005 -0.00005 0.00000 2.32964 R66 2.87021 -0.00002 0.00035 0.00067 0.00102 2.87122 R67 2.06697 0.00003 -0.00098 0.00121 0.00023 2.06720 R68 2.06596 0.00000 0.00006 0.00007 0.00013 2.06609 R69 2.07011 -0.00002 0.00093 -0.00086 0.00008 2.07019 R70 1.90866 0.00004 -0.00003 0.00182 0.00179 1.91045 R71 1.91403 0.00002 0.00000 0.00054 0.00055 1.91458 R72 2.33197 0.00024 0.00001 0.00218 0.00219 2.33416 R73 2.87355 0.00004 -0.00000 0.00224 0.00223 2.87578 R74 2.06806 0.00002 -0.00052 0.00147 0.00095 2.06900 R75 2.06630 0.00002 -0.00001 -0.00020 -0.00021 2.06609 R76 2.06987 -0.00002 0.00053 -0.00149 -0.00095 2.06891 R77 1.92227 0.00013 -0.00009 0.00135 0.00127 1.92353 R78 1.91156 -0.00002 0.00008 -0.00213 -0.00204 1.90952 R79 2.32521 -0.00003 0.00004 -0.00120 -0.00117 2.32404 R80 2.86511 0.00002 0.00010 0.00214 0.00224 2.86735 R81 2.06711 0.00002 -0.00114 0.00008 -0.00107 2.06604 R82 2.06557 -0.00001 -0.00005 -0.00099 -0.00104 2.06452 R83 2.06962 -0.00000 0.00114 0.00030 0.00144 2.07106 R84 1.90990 -0.00001 0.00001 -0.00018 -0.00017 1.90973 R85 1.91144 -0.00001 -0.00002 -0.00009 -0.00011 1.91133 R86 2.32894 0.00003 -0.00005 -0.00012 -0.00017 2.32877 R87 2.86943 -0.00002 0.00036 0.00110 0.00146 2.87089 R88 2.07186 -0.00002 0.00037 -0.00141 -0.00104 2.07081 R89 2.06412 -0.00007 0.00015 0.00096 0.00111 2.06523 R90 2.06660 0.00004 -0.00045 0.00165 0.00120 2.06780 R91 1.90798 0.00002 -0.00000 -0.00003 -0.00003 1.90795 R92 1.91023 -0.00001 0.00002 -0.00022 -0.00020 1.91003 A1 2.04388 0.00003 -0.00240 0.00230 -0.00013 2.04375 A2 2.14163 -0.00005 0.00069 -0.00297 -0.00232 2.13932 A3 2.09568 0.00001 0.00113 0.00049 0.00158 2.09726 A4 1.87012 -0.00049 -0.00117 -0.01910 -0.02025 1.84987 A5 1.94029 -0.00011 -0.00015 0.00118 0.00099 1.94128 A6 1.86637 0.00023 0.00083 0.01140 0.01224 1.87861 A7 1.94368 0.00081 -0.00094 0.00517 0.00418 1.94785 A8 1.93736 -0.00018 0.00072 0.00263 0.00339 1.94075 A9 1.90457 -0.00028 0.00076 -0.00118 -0.00046 1.90411 A10 2.09595 -0.00015 -0.00111 -0.01258 -0.01405 2.08190 A11 2.04742 0.00007 0.00058 0.00587 0.00608 2.05350 A12 2.13955 0.00007 0.00060 0.00556 0.00577 2.14532 A13 1.96271 0.00016 0.00193 0.00513 0.00706 1.96977 A14 1.86913 -0.00047 -0.00075 -0.00102 -0.00178 1.86735 A15 1.90397 0.00041 -0.00085 0.00106 0.00022 1.90419 A16 1.91197 -0.00002 -0.00082 0.00233 0.00150 1.91346 A17 1.93008 -0.00011 0.00059 -0.00723 -0.00663 1.92344 A18 1.88340 0.00002 -0.00022 -0.00025 -0.00047 1.88292 A19 1.82623 0.00179 0.00003 0.01120 0.01124 1.83747 A20 2.04415 -0.00005 0.00003 -0.00290 -0.00399 2.04016 A21 2.15075 -0.00003 -0.00062 0.00303 0.00129 2.15204 A22 2.08697 0.00008 -0.00044 0.00516 0.00359 2.09056 A23 1.94180 0.00058 -0.00190 0.03327 0.03135 1.97314 A24 1.89876 0.00043 0.00196 -0.00032 0.00194 1.90069 A25 1.86265 -0.00028 -0.00081 0.00528 0.00433 1.86698 A26 1.99065 -0.00101 0.00047 -0.03491 -0.03450 1.95615 A27 1.83977 0.00017 0.00045 0.00120 0.00122 1.84099 A28 1.92560 0.00012 -0.00035 -0.00213 -0.00265 1.92295 A29 2.11465 -0.00002 0.00156 -0.00384 -0.00229 2.11236 A30 2.02293 0.00010 -0.00108 0.00572 0.00464 2.02757 A31 2.14560 -0.00008 -0.00048 -0.00187 -0.00235 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-1.28029 D75 2.81700 0.00007 0.00256 0.00128 0.00387 2.82086 D76 0.73012 0.00001 0.00278 0.00255 0.00534 0.73546 D77 0.11952 0.00001 0.00435 -0.04861 -0.04423 0.07529 D78 -3.02675 0.00004 0.01228 0.03619 0.04850 -2.97825 D79 3.03631 -0.00004 0.00382 -0.06901 -0.06521 2.97110 D80 -0.10996 -0.00001 0.01175 0.01579 0.02752 -0.08244 D81 2.66086 0.00004 -0.00458 -0.05837 -0.06293 2.59792 D82 -0.53001 -0.00006 -0.00342 -0.07734 -0.08072 -0.61073 D83 -1.47952 0.00011 -0.00569 -0.03884 -0.04455 -1.52407 D84 1.61280 0.00001 -0.00453 -0.05781 -0.06234 1.55046 D85 0.59421 0.00004 -0.00531 -0.05060 -0.05593 0.53828 D86 -2.59666 -0.00006 -0.00415 -0.06956 -0.07371 -2.67037 D87 -3.09064 0.00007 0.00580 -0.03387 -0.02804 -3.11868 D88 -0.94820 0.00005 0.00482 -0.02634 -0.02148 -0.96968 D89 1.07012 0.00003 0.00418 -0.02126 -0.01704 1.05308 D90 1.00853 0.00009 0.00670 -0.04163 -0.03496 0.97357 D91 -3.13222 0.00007 0.00572 -0.03411 -0.02840 3.12257 D92 -1.11389 0.00005 0.00508 -0.02902 -0.02396 -1.13785 D93 -1.01392 0.00009 0.00603 -0.03083 -0.02482 -1.03875 D94 1.12852 0.00007 0.00505 -0.02330 -0.01827 1.11025 D95 -3.13635 0.00005 0.00440 -0.01822 -0.01382 3.13302 D96 0.15160 0.00001 0.00218 -0.00613 -0.00394 0.14765 D97 3.12610 0.00006 -0.00135 0.01595 0.01461 3.14071 D98 -3.04140 -0.00010 0.00341 -0.02606 -0.02267 -3.06406 D99 -0.06689 -0.00005 -0.00013 -0.00397 -0.00411 -0.07100 D100 1.22214 0.00018 0.01179 -0.04084 -0.02904 1.19310 D101 -1.90306 0.00004 0.01227 -0.01637 -0.00418 -1.90724 D102 -0.89260 0.00014 0.01242 -0.04132 -0.02885 -0.92145 D103 2.26538 -0.00001 0.01289 -0.01685 -0.00399 2.26139 D104 -2.92838 0.00020 0.01278 -0.04538 -0.03252 -2.96091 D105 0.22959 0.00005 0.01326 -0.02091 -0.00766 0.22193 D106 -3.11939 -0.00037 -0.00023 0.01778 0.01760 -3.10178 D107 0.03498 -0.00013 0.00245 0.01084 0.01326 0.04823 D108 0.00945 -0.00025 -0.00059 -0.00131 -0.00182 0.00763 D109 -3.11937 -0.00002 0.00208 -0.00824 -0.00617 -3.12554 D110 3.11564 0.00042 -0.00070 -0.02464 -0.02530 3.09034 D111 -0.01917 0.00004 -0.00064 -0.00168 -0.00248 -0.02165 D112 -0.01190 0.00029 -0.00029 -0.00369 -0.00407 -0.01596 D113 3.13647 -0.00009 -0.00022 0.01927 0.01876 -3.12795 D114 -0.00365 0.00012 0.00131 0.00611 0.00738 0.00374 D115 -3.14101 0.00022 0.00083 -0.00164 -0.00105 3.14113 D116 3.12541 -0.00011 -0.00132 0.01284 0.01160 3.13700 D117 -0.01195 -0.00001 -0.00180 0.00509 0.00316 -0.00879 D118 0.00996 -0.00023 0.00107 0.00738 0.00851 0.01847 D119 -2.95138 -0.00051 -0.00221 0.03570 0.03268 -2.91870 D120 -3.13785 0.00012 0.00100 -0.01369 -0.01250 3.13284 D121 0.18400 -0.00016 -0.00227 0.01463 0.01168 0.19568 D122 -0.00377 0.00007 -0.00145 -0.00822 -0.00967 -0.01344 D123 2.96374 0.00024 0.00372 -0.04754 -0.04460 2.91915 D124 3.13350 -0.00004 -0.00095 -0.00030 -0.00104 3.13246 D125 -0.18218 0.00014 0.00421 -0.03962 -0.03597 -0.21815 D126 -0.74663 0.00085 -0.03849 0.04673 0.00782 -0.73881 D127 -3.12670 0.00007 -0.04014 0.00360 -0.03640 3.12008 D128 1.15292 0.00057 -0.03293 0.02085 -0.01187 1.14105 D129 2.60685 0.00059 -0.04348 0.08674 0.04288 2.64973 D130 0.22679 -0.00019 -0.04514 0.04361 -0.00134 0.22544 D131 -1.77678 0.00031 -0.03792 0.06085 0.02319 -1.75359 D132 1.49626 -0.00000 -0.00312 -0.01484 -0.01797 1.47829 D133 -0.67646 0.00005 -0.00295 -0.02388 -0.02683 -0.70329 D134 -2.75832 -0.00010 -0.00242 -0.01344 -0.01587 -2.77419 D135 -1.93652 0.00005 -0.00149 -0.04575 -0.04722 -1.98374 D136 2.17394 0.00010 -0.00131 -0.05479 -0.05608 2.11786 D137 0.09208 -0.00005 -0.00078 -0.04435 -0.04512 0.04696 D138 0.13036 -0.00010 -0.00151 -0.00196 -0.00350 0.12686 D139 -3.04587 -0.00003 -0.00739 0.04466 0.03730 -3.00858 D140 2.98098 -0.00007 0.00018 -0.03319 -0.03304 2.94794 D141 -0.19525 -0.00001 -0.00570 0.01343 0.00776 -0.18750 D142 -3.02804 -0.00026 -0.00248 -0.02173 -0.02424 -3.05228 D143 0.12874 -0.00030 0.00059 0.00865 0.00927 0.13800 D144 -0.82981 0.00027 -0.00261 -0.01428 -0.01692 -0.84673 D145 2.32697 0.00023 0.00046 0.01611 0.01659 2.34356 D146 1.22189 0.00005 -0.00336 -0.01298 -0.01636 1.20553 D147 -1.90452 0.00001 -0.00029 0.01740 0.01715 -1.88737 D148 -1.04296 -0.00023 -0.00333 0.01167 0.00834 -1.03462 D149 1.06738 0.00002 -0.00319 0.01632 0.01314 1.08052 D150 3.08029 -0.00003 -0.00360 0.00937 0.00577 3.08605 D151 3.01589 -0.00010 -0.00354 0.00539 0.00185 3.01774 D152 -1.15696 0.00015 -0.00339 0.01005 0.00666 -1.15031 D153 0.85594 0.00010 -0.00380 0.00310 -0.00072 0.85523 D154 1.00533 -0.00007 -0.00325 -0.00304 -0.00628 0.99905 D155 3.11567 0.00018 -0.00310 0.00162 -0.00148 3.11419 D156 -1.15461 0.00013 -0.00352 -0.00533 -0.00885 -1.16346 D157 -0.00666 0.00000 0.00414 -0.03285 -0.02866 -0.03532 D158 3.10159 0.00005 -0.00707 -0.00694 -0.01396 3.08763 D159 -3.13250 -0.00004 0.00733 -0.00140 0.00588 -3.12662 D160 -0.02426 0.00001 -0.00388 0.02451 0.02058 -0.00368 D161 -1.55309 0.00054 -0.02286 -0.00393 -0.02679 -1.57988 D162 1.55144 0.00063 -0.02233 -0.00186 -0.02418 1.52726 D163 2.61689 0.00010 -0.02244 -0.00918 -0.03163 2.58526 D164 -0.56176 0.00019 -0.02191 -0.00711 -0.02902 -0.59078 D165 0.57271 0.00021 -0.02297 0.00131 -0.02167 0.55104 D166 -2.60594 0.00031 -0.02244 0.00339 -0.01906 -2.62500 D167 3.11702 -0.00003 0.00127 -0.00961 -0.00834 3.10867 D168 -0.03660 0.00005 0.00096 -0.00751 -0.00656 -0.04316 D169 0.00442 -0.00013 0.00087 -0.01155 -0.01066 -0.00624 D170 3.13399 -0.00005 0.00056 -0.00945 -0.00888 3.12511 D171 -3.11301 -0.00007 -0.00108 0.00050 -0.00062 -3.11363 D172 0.00895 0.00006 0.00076 0.02537 0.02616 0.03512 D173 -0.00304 -0.00000 -0.00061 0.00212 0.00148 -0.00156 D174 3.11892 0.00013 0.00123 0.02699 0.02826 -3.13601 D175 -0.00433 0.00022 -0.00084 0.01741 0.01656 0.01223 D176 3.13492 0.00000 -0.00032 -0.00648 -0.00682 3.12810 D177 -3.13405 0.00014 -0.00055 0.01541 0.01485 -3.11920 D178 0.00519 -0.00008 -0.00003 -0.00849 -0.00852 -0.00333 D179 0.00054 0.00014 0.00012 0.00815 0.00829 0.00883 D180 -3.13397 0.00018 -0.00052 -0.00470 -0.00536 -3.13933 D181 -3.12280 0.00001 -0.00158 -0.01511 -0.01657 -3.13937 D182 0.02587 0.00005 -0.00222 -0.02796 -0.03021 -0.00434 D183 0.00233 -0.00022 0.00044 -0.01561 -0.01513 -0.01280 D184 3.13689 -0.00025 0.00114 -0.00275 -0.00172 3.13517 D185 -3.13685 0.00001 -0.00010 0.00897 0.00894 -3.12791 D186 -0.00229 -0.00002 0.00060 0.02183 0.02235 0.02006 D187 1.76391 -0.00005 0.03015 0.03552 0.06431 1.82822 D188 -2.14465 0.00046 0.03402 -0.02353 0.01180 -2.13285 D189 -0.21429 0.00024 0.04070 -0.01350 0.02724 -0.18705 D190 -1.36921 -0.00001 0.02935 0.02009 0.04808 -1.32113 D191 1.00541 0.00050 0.03322 -0.03896 -0.00443 1.00098 D192 2.93577 0.00028 0.03989 -0.02893 0.01101 2.94678 D193 -2.27625 -0.00001 -0.09842 -0.00174 -0.10016 -2.37641 D194 -0.15048 0.00001 -0.09538 -0.00348 -0.09886 -0.24934 D195 1.96549 0.00004 -0.09917 0.00297 -0.09619 1.86931 D196 0.87056 0.00000 -0.09181 0.05957 -0.03224 0.83832 D197 2.99633 0.00002 -0.08877 0.05783 -0.03095 2.96539 D198 -1.17088 0.00005 -0.09256 0.06429 -0.02827 -1.19915 D199 -2.20940 0.00001 -0.05112 0.02161 -0.02945 -2.23885 D200 -0.08539 0.00002 -0.04936 0.02114 -0.02817 -0.11356 D201 2.03365 0.00004 -0.05126 0.02763 -0.02358 2.01007 D202 0.93914 0.00000 -0.04848 0.04464 -0.00389 0.93526 D203 3.06315 0.00001 -0.04672 0.04417 -0.00261 3.06055 D204 -1.10099 0.00003 -0.04862 0.05066 0.00199 -1.09901 D205 -2.23329 -0.00003 -0.11885 -0.05744 -0.17627 -2.40956 D206 -0.10779 -0.00003 -0.11482 -0.06499 -0.17977 -0.28756 D207 2.00813 0.00000 -0.11943 -0.05944 -0.17883 1.82929 D208 0.90354 -0.00001 -0.11079 0.02882 -0.08202 0.82152 D209 3.02904 0.00000 -0.10676 0.02126 -0.08552 2.94352 D210 -1.13823 0.00003 -0.11137 0.02681 -0.08459 -1.22282 D211 -1.82689 -0.00008 0.03714 -0.06453 -0.02737 -1.85426 D212 0.28427 -0.00005 0.03377 -0.05467 -0.02088 0.26339 D213 2.41672 -0.00004 0.03610 -0.05929 -0.02317 2.39355 D214 1.28028 -0.00001 0.03128 -0.01811 0.01315 1.29343 D215 -2.89174 0.00002 0.02791 -0.00825 0.01964 -2.87210 D216 -0.75929 0.00003 0.03024 -0.01287 0.01735 -0.74194 Item Value Threshold Converged? Maximum Force 0.002338 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 1.328188 0.001800 NO RMS Displacement 0.253172 0.001200 NO Predicted change in Energy=-2.682782D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:37:45 2025, MaxMem= 4026531840 cpu: 2.9 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.122876 4.985354 -0.880413 2 6 0 1.869907 5.030391 -1.625980 3 6 0 1.476740 6.506052 -1.700115 4 8 0 1.490638 7.193576 -0.660752 5 6 0 0.777277 4.184684 -0.935134 6 16 0 -0.783267 4.076607 -1.926733 7 1 0 3.224926 5.634246 -0.111297 8 1 0 2.062029 4.622202 -2.621267 9 1 0 1.191403 3.183311 -0.791749 10 1 0 0.569261 4.606021 0.050993 11 7 0 -0.644516 8.934521 0.979133 12 6 0 -1.534452 7.918742 1.526812 13 6 0 -0.861042 7.042066 2.601497 14 8 0 -1.358090 6.917612 3.723754 15 6 0 -2.105536 7.078688 0.368670 16 16 0 -3.278945 5.746946 0.900991 17 1 0 0.082179 8.614943 0.342414 18 1 0 -2.338245 8.444341 2.041923 19 1 0 -2.630675 7.765508 -0.301452 20 1 0 -1.280041 6.633509 -0.194232 21 7 0 -2.718482 -3.540999 2.063440 22 6 0 -3.063702 -2.136414 1.912436 23 6 0 -3.977350 -1.878287 0.701158 24 8 0 -4.795293 -0.952191 0.743277 25 6 0 -1.765444 -1.285914 1.845389 26 6 0 -1.998673 0.185169 1.720687 27 7 0 -2.540557 0.973487 2.720003 28 6 0 -1.798122 1.043371 0.667990 29 6 0 -2.658525 2.237759 2.259967 30 7 0 -2.225641 2.314958 1.009387 31 1 0 -1.742429 -3.808694 2.038250 32 1 0 -3.657910 -1.823483 2.778124 33 1 0 -1.182890 -1.512493 2.748658 34 1 0 -1.164146 -1.601909 0.985766 35 1 0 -2.801192 0.664256 3.648133 36 1 0 -1.400622 0.823488 -0.311864 37 1 0 -3.055813 3.055656 2.842588 38 7 0 -7.434403 0.271967 -0.393514 39 6 0 -7.790407 0.431498 -1.792255 40 6 0 -8.705365 -0.678262 -2.348717 41 8 0 -9.000485 -0.706158 -3.544573 42 6 0 -6.538586 0.563041 -2.695725 43 6 0 -5.651947 1.717519 -2.360164 44 7 0 -5.779491 2.977903 -2.918641 45 6 0 -4.609814 1.835645 -1.474592 46 6 0 -4.852843 3.794718 -2.371456 47 7 0 -4.115488 3.126721 -1.493384 48 1 0 -6.639239 -0.326871 -0.164868 49 1 0 -8.371239 1.359978 -1.844670 50 1 0 -5.949856 -0.358742 -2.614916 51 1 0 -6.882690 0.621471 -3.732702 52 1 0 -6.449018 3.246983 -3.628094 53 1 0 -4.186561 1.075379 -0.836124 54 1 0 -4.732378 4.831990 -2.644870 55 30 0 -2.505464 3.931247 -0.351534 56 6 0 4.090632 4.055967 -1.126081 57 8 0 3.968507 3.191011 -1.995977 58 6 0 5.288142 4.092293 -0.191636 59 1 0 6.199938 3.987679 -0.786896 60 1 0 5.350071 5.005782 0.405917 61 1 0 5.241432 3.233352 0.486708 62 7 0 1.214391 7.018274 -2.906237 63 1 0 1.157304 6.436023 -3.730727 64 1 0 0.929190 7.987101 -2.986946 65 6 0 -0.724214 10.251186 1.306143 66 8 0 -1.566459 10.714054 2.082068 67 6 0 0.281697 11.156299 0.609876 68 1 0 0.799190 11.753691 1.367546 69 1 0 1.020998 10.614631 0.013729 70 1 0 -0.258482 11.852382 -0.039975 71 7 0 0.292431 6.429816 2.237126 72 1 0 0.760049 6.620252 1.353291 73 1 0 0.786052 5.892633 2.936292 74 6 0 -3.655876 -4.433729 2.517059 75 8 0 -4.815519 -4.081961 2.726744 76 6 0 -3.153793 -5.825811 2.852209 77 1 0 -3.876571 -6.555748 2.477920 78 1 0 -2.169823 -6.042902 2.430036 79 1 0 -3.100997 -5.938775 3.941049 80 7 0 -3.774480 -2.642283 -0.384914 81 1 0 -3.144347 -3.431923 -0.358793 82 1 0 -4.351983 -2.508362 -1.204394 83 6 0 -7.870394 1.159503 0.558109 84 8 0 -8.682701 2.052953 0.312053 85 6 0 -7.276721 0.974324 1.944204 86 1 0 -8.041094 0.537301 2.596571 87 1 0 -6.391865 0.332931 1.947282 88 1 0 -7.020336 1.956087 2.353787 89 7 0 -9.189716 -1.552303 -1.440391 90 1 0 -8.931389 -1.485600 -0.466636 91 1 0 -9.832617 -2.274118 -1.735793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0664845 0.0275501 0.0240894 Leave Link 202 at Sun Jan 5 00:37:45 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7574.0355574255 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6878 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.23D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 494 GePol: Fraction of low-weight points (<1% of avg) = 7.18% GePol: Cavity surface area = 862.840 Ang**2 GePol: Cavity volume = 973.144 Ang**3 Leave Link 301 at Sun Jan 5 00:37:45 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27074 LenP2D= 82917. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:37:46 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:37:46 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.029581 0.013659 -0.033916 Rot= 0.999999 0.000583 -0.000305 -0.001165 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39067193190 Leave Link 401 at Sun Jan 5 00:37:49 2025, MaxMem= 4026531840 cpu: 67.4 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 141920652. Iteration 1 A*A^-1 deviation from unit magnitude is 1.51D-14 for 282. Iteration 1 A*A^-1 deviation from orthogonality is 5.91D-15 for 6137 276. Iteration 1 A^-1*A deviation from unit magnitude is 1.58D-14 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 7.68D-15 for 6579 2272. E= -3298.54673287325 DIIS: error= 5.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.54673287325 IErMin= 1 ErrMin= 5.52D-03 ErrMax= 5.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-02 BMatP= 7.56D-02 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.748 Goal= None Shift= 0.000 GapD= 0.748 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.86D-04 MaxDP=3.93D-02 OVMax= 5.91D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.86D-04 CP: 9.99D-01 E= -3298.68237259011 Delta-E= -0.135639716862 Rises=F Damp=F DIIS: error= 1.55D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68237259011 IErMin= 2 ErrMin= 1.55D-03 ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-03 BMatP= 7.56D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.55D-02 Coeff-Com: -0.442D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.435D-01 0.104D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=1.98D-02 DE=-1.36D-01 OVMax= 2.26D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 9.98D-01 1.06D+00 E= -3298.68117332973 Delta-E= 0.001199260376 Rises=F Damp=F DIIS: error= 3.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.68237259011 IErMin= 2 ErrMin= 1.55D-03 ErrMax= 3.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-03 BMatP= 1.94D-03 IDIUse=3 WtCom= 1.46D-01 WtEn= 8.54D-01 Coeff-Com: -0.490D-01 0.676D+00 0.373D+00 Coeff-En: 0.000D+00 0.612D+00 0.388D+00 Coeff: -0.716D-02 0.621D+00 0.386D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.93D-05 MaxDP=1.67D-02 DE= 1.20D-03 OVMax= 2.25D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.90D-05 CP: 9.98D-01 1.08D+00 3.86D-01 E= -3298.68481667861 Delta-E= -0.003643348873 Rises=F Damp=F DIIS: error= 8.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68481667861 IErMin= 4 ErrMin= 8.31D-04 ErrMax= 8.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-04 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.31D-03 Coeff-Com: -0.142D-01 0.150D+00 0.209D+00 0.655D+00 Coeff-En: 0.000D+00 0.000D+00 0.894D-02 0.991D+00 Coeff: -0.141D-01 0.148D+00 0.208D+00 0.658D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=2.92D-03 DE=-3.64D-03 OVMax= 5.12D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 9.98D-01 1.09D+00 4.83D-01 7.70D-01 E= -3298.68500521383 Delta-E= -0.000188535219 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68500521383 IErMin= 5 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 2.43D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.265D-02 0.118D-01 0.699D-01 0.338D+00 0.583D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.265D-02 0.118D-01 0.699D-01 0.338D+00 0.583D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=8.00D-04 DE=-1.89D-04 OVMax= 8.86D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.68D-06 CP: 9.98D-01 1.09D+00 4.88D-01 8.36D-01 7.87D-01 E= -3298.68501836279 Delta-E= -0.000013148965 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68501836279 IErMin= 6 ErrMin= 2.90D-05 ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 1.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-03-0.141D-01 0.848D-02 0.876D-01 0.289D+00 0.628D+00 Coeff: 0.390D-03-0.141D-01 0.848D-02 0.876D-01 0.289D+00 0.628D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=1.41D-04 DE=-1.31D-05 OVMax= 2.10D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 9.98D-01 1.09D+00 4.93D-01 8.51D-01 8.04D-01 CP: 7.67D-01 E= -3298.68501941685 Delta-E= -0.000001054063 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68501941685 IErMin= 7 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-03-0.956D-02-0.193D-02 0.185D-01 0.115D+00 0.365D+00 Coeff-Com: 0.512D+00 Coeff: 0.486D-03-0.956D-02-0.193D-02 0.185D-01 0.115D+00 0.365D+00 Coeff: 0.512D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.37D-07 MaxDP=8.01D-05 DE=-1.05D-06 OVMax= 8.87D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.72D-07 CP: 9.98D-01 1.09D+00 4.92D-01 8.54D-01 8.20D-01 CP: 7.83D-01 7.06D-01 E= -3298.68501958151 Delta-E= -0.000000164659 Rises=F Damp=F DIIS: error= 5.04D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68501958151 IErMin= 8 ErrMin= 5.04D-06 ErrMax= 5.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 2.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03-0.330D-02-0.186D-02 0.617D-04 0.267D-01 0.117D+00 Coeff-Com: 0.271D+00 0.590D+00 Coeff: 0.207D-03-0.330D-02-0.186D-02 0.617D-04 0.267D-01 0.117D+00 Coeff: 0.271D+00 0.590D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=2.33D-05 DE=-1.65D-07 OVMax= 2.90D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 9.98D-01 1.09D+00 4.92D-01 8.54D-01 8.27D-01 CP: 7.95D-01 7.70D-01 8.04D-01 E= -3298.68501959644 Delta-E= -0.000000014928 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68501959644 IErMin= 9 ErrMin= 2.20D-06 ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-09 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-04-0.162D-03-0.724D-03-0.336D-02-0.525D-02 0.179D-02 Coeff-Com: 0.641D-01 0.350D+00 0.593D+00 Coeff: 0.328D-04-0.162D-03-0.724D-03-0.336D-02-0.525D-02 0.179D-02 Coeff: 0.641D-01 0.350D+00 0.593D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.99D-08 MaxDP=1.15D-05 DE=-1.49D-08 OVMax= 1.36D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.42D-08 CP: 9.98D-01 1.09D+00 4.92D-01 8.55D-01 8.27D-01 CP: 8.07D-01 7.85D-01 8.85D-01 6.91D-01 E= -3298.68501959997 Delta-E= -0.000000003529 Rises=F Damp=F DIIS: error= 4.90D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68501959997 IErMin=10 ErrMin= 4.90D-07 ErrMax= 4.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-10 BMatP= 4.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-05 0.243D-03-0.201D-03-0.180D-02-0.535D-02-0.106D-01 Coeff-Com: 0.565D-02 0.121D+00 0.303D+00 0.588D+00 Coeff: -0.311D-05 0.243D-03-0.201D-03-0.180D-02-0.535D-02-0.106D-01 Coeff: 0.565D-02 0.121D+00 0.303D+00 0.588D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=2.58D-06 DE=-3.53D-09 OVMax= 3.67D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 9.98D-01 1.09D+00 4.92D-01 8.55D-01 8.27D-01 CP: 8.05D-01 7.97D-01 8.94D-01 7.38D-01 7.55D-01 E= -3298.68501960028 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.68501960028 IErMin=11 ErrMin= 2.01D-07 ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-11 BMatP= 3.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-05 0.167D-03-0.395D-04-0.717D-03-0.270D-02-0.667D-02 Coeff-Com: -0.364D-02 0.330D-01 0.114D+00 0.367D+00 0.499D+00 Coeff: -0.558D-05 0.167D-03-0.395D-04-0.717D-03-0.270D-02-0.667D-02 Coeff: -0.364D-02 0.330D-01 0.114D+00 0.367D+00 0.499D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.87D-09 MaxDP=1.18D-06 DE=-3.13D-10 OVMax= 1.30D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.87D-09 CP: 9.98D-01 1.09D+00 4.92D-01 8.55D-01 8.27D-01 CP: 8.05D-01 7.95D-01 9.05D-01 7.49D-01 7.53D-01 CP: 7.03D-01 E= -3298.68501960061 Delta-E= -0.000000000333 Rises=F Damp=F DIIS: error= 2.58D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3298.68501960061 IErMin=12 ErrMin= 2.58D-08 ErrMax= 2.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-12 BMatP= 7.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-05 0.433D-04 0.293D-05-0.116D-03-0.556D-03-0.160D-02 Coeff-Com: -0.203D-02 0.992D-03 0.164D-01 0.951D-01 0.208D+00 0.684D+00 Coeff: -0.192D-05 0.433D-04 0.293D-05-0.116D-03-0.556D-03-0.160D-02 Coeff: -0.203D-02 0.992D-03 0.164D-01 0.951D-01 0.208D+00 0.684D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.89D-09 MaxDP=3.38D-07 DE=-3.33D-10 OVMax= 3.72D-07 Error on total polarization charges = 0.01303 SCF Done: E(RB3LYP) = -3298.68501960 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0284 KE= 3.207720853453D+03 PE=-2.291702804057D+04 EE= 8.836586610092D+03 Leave Link 502 at Sun Jan 5 00:39:17 2025, MaxMem= 4026531840 cpu: 1977.4 elap: 87.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:39:17 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= 42778 NPrTT= 267116 LenC2= 27074 LenP2D= 82917. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 308 Leave Link 701 at Sun Jan 5 00:39:20 2025, MaxMem= 4026531840 cpu: 71.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:39:20 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:39:32 2025, MaxMem= 4026531840 cpu: 302.7 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.41379050D+00-8.81111235D+00-1.38963487D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003229705 -0.002908390 -0.002393591 2 6 -0.001274776 0.000089659 0.000077473 3 6 0.004828906 0.003236681 0.007077109 4 8 -0.005939005 -0.000452226 0.001064589 5 6 0.000345846 -0.000586568 0.000230090 6 16 0.000854047 -0.000195674 0.000569002 7 1 -0.000609167 0.000930659 -0.000510200 8 1 0.000565883 -0.000024614 0.000387871 9 1 -0.000138367 -0.000481389 0.000018730 10 1 0.000206892 0.000201922 0.000357704 11 7 0.003555508 -0.004909060 0.000689487 12 6 -0.003255838 -0.003106401 0.000103565 13 6 -0.001489800 0.004015508 0.006343779 14 8 0.002330969 -0.000554579 -0.003884894 15 6 -0.001054586 0.000419241 -0.000630394 16 16 0.001138474 0.000127836 -0.001961880 17 1 -0.000230879 0.002280238 -0.000660864 18 1 0.000025344 0.000565874 0.000205205 19 1 0.000202447 0.000167712 -0.000826484 20 1 -0.000953988 -0.000229281 -0.000505957 21 7 -0.000080441 -0.001570763 -0.001999696 22 6 -0.001500650 -0.000178347 0.001408742 23 6 0.001032946 0.003425650 0.000641750 24 8 -0.003315758 0.000652244 -0.001935212 25 6 0.000693000 -0.001054324 -0.000339116 26 6 0.000316522 0.000383527 -0.001531798 27 7 0.000432268 -0.000038590 0.001502286 28 6 -0.002210628 -0.000540067 0.000742280 29 6 -0.001629408 0.000430909 -0.000149696 30 7 0.001701067 -0.000943607 -0.002687521 31 1 -0.000743003 -0.000630325 -0.000394654 32 1 0.000296223 -0.000545427 -0.000578515 33 1 -0.000187943 0.000706701 -0.000635291 34 1 -0.000101497 -0.000508313 0.000369589 35 1 0.000145345 0.000604857 0.000055115 36 1 0.000334841 0.000415966 -0.000007345 37 1 0.000102132 0.000038227 -0.000354016 38 7 0.000657316 -0.002270178 0.000804657 39 6 0.001168250 0.002013507 0.000040297 40 6 -0.004663583 0.001420424 0.000944671 41 8 0.002120829 -0.000344970 -0.000259030 42 6 0.001413875 -0.002272380 -0.001494985 43 6 0.000407041 0.001114530 0.000484818 44 7 -0.001915010 0.000809534 0.000005309 45 6 0.001502521 -0.000555028 -0.000431937 46 6 0.001433121 -0.001197233 -0.001401228 47 7 -0.001216991 0.000407290 0.001860144 48 1 -0.000438104 0.001849828 0.001127345 49 1 -0.000385591 -0.001216180 -0.000490368 50 1 -0.000255237 0.000144516 -0.000044033 51 1 -0.000065016 0.000091696 0.000417561 52 1 -0.000303797 0.000480867 0.000148098 53 1 -0.000585454 -0.000173277 0.000775276 54 1 -0.000128590 0.000129842 0.000267603 55 30 0.000053462 -0.000681910 0.001066278 56 6 -0.005730249 -0.004546945 0.006733024 57 8 0.001782230 0.001763239 -0.002825776 58 6 0.001792343 0.001728019 -0.002182951 59 1 0.000254995 0.000346882 0.000350751 60 1 -0.000008871 0.000139177 -0.000156587 61 1 -0.000939994 -0.000131895 -0.000268585 62 7 -0.002182515 0.000759371 -0.004019496 63 1 -0.000057976 0.000424494 0.000498729 64 1 -0.000212808 -0.000350202 0.000224553 65 6 -0.001206612 0.006223544 -0.001263301 66 8 0.001612788 -0.003210517 -0.000576441 67 6 0.000576302 -0.000607394 0.001296763 68 1 0.000119250 -0.000271085 -0.000344538 69 1 -0.000004467 -0.000079455 -0.000120875 70 1 -0.000209434 -0.000108349 -0.000304265 71 7 0.001073853 0.000751656 -0.003987696 72 1 0.000024924 -0.000887986 0.001438283 73 1 0.001370251 -0.000377168 0.000145416 74 6 0.004939444 0.003631929 0.011433732 75 8 -0.002359295 -0.001145377 -0.004645459 76 6 -0.000960155 -0.000462151 -0.004128156 77 1 0.000374851 -0.000726569 0.000214158 78 1 0.000438230 -0.000274128 -0.000250050 79 1 -0.000299171 0.001186630 -0.000339843 80 7 0.000556744 -0.001579179 -0.000308835 81 1 -0.000351002 -0.000407583 -0.000088816 82 1 0.000236088 -0.000412666 -0.000045929 83 6 0.004693211 0.004164992 0.000167138 84 8 -0.001071615 -0.002410518 -0.000166977 85 6 -0.000842521 -0.001373610 -0.000214547 86 1 0.000189322 -0.000383626 0.000749610 87 1 -0.000802593 0.000013066 0.000059673 88 1 -0.000456379 -0.000057499 -0.000733916 89 7 0.001350400 0.000014937 -0.000091785 90 1 -0.000242535 -0.000243369 0.000175319 91 1 0.000131292 -0.000087010 -0.000100044 ------------------------------------------------------------------- Cartesian Forces: Max 0.011433732 RMS 0.001869170 Leave Link 716 at Sun Jan 5 00:39:32 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027518275 RMS 0.003131530 Search for a local minimum. Step number 57 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31315D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 50 51 52 53 54 55 57 56 ITU= 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 ITU= 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -6.26859 0.00004 0.00151 0.00227 0.00310 Eigenvalues --- 0.00353 0.00393 0.00434 0.00472 0.00494 Eigenvalues --- 0.00505 0.00539 0.00565 0.00574 0.00654 Eigenvalues --- 0.00663 0.00712 0.00769 0.00856 0.00932 Eigenvalues --- 0.01091 0.01188 0.01290 0.01369 0.01393 Eigenvalues --- 0.01406 0.01448 0.01469 0.01493 0.01514 Eigenvalues --- 0.01631 0.01784 0.01878 0.01965 0.02051 Eigenvalues --- 0.02104 0.02108 0.02176 0.02190 0.02196 Eigenvalues --- 0.02235 0.02272 0.02302 0.02353 0.02389 Eigenvalues --- 0.02412 0.02436 0.02477 0.02507 0.02527 Eigenvalues --- 0.02556 0.02561 0.02607 0.02905 0.02948 Eigenvalues --- 0.03230 0.03247 0.03366 0.03620 0.03879 Eigenvalues --- 0.04065 0.04152 0.04509 0.04620 0.04676 Eigenvalues --- 0.04875 0.04945 0.05112 0.05329 0.05385 Eigenvalues --- 0.05474 0.05658 0.05878 0.05932 0.05979 Eigenvalues --- 0.06115 0.06302 0.06444 0.06524 0.06731 Eigenvalues --- 0.06898 0.06926 0.06955 0.06993 0.07041 Eigenvalues --- 0.07279 0.07565 0.07582 0.07604 0.07627 Eigenvalues --- 0.07690 0.09485 0.09615 0.09642 0.10157 Eigenvalues --- 0.10910 0.11269 0.11482 0.11953 0.12194 Eigenvalues --- 0.12486 0.13081 0.13129 0.14153 0.14353 Eigenvalues --- 0.14791 0.14828 0.15438 0.15525 0.15706 Eigenvalues --- 0.15820 0.15912 0.15927 0.15934 0.15967 Eigenvalues --- 0.15977 0.15987 0.15994 0.15995 0.15996 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16006 Eigenvalues --- 0.16007 0.16011 0.16019 0.16025 0.16038 Eigenvalues --- 0.16061 0.16070 0.16126 0.16157 0.16201 Eigenvalues --- 0.16505 0.16904 0.17517 0.17743 0.17902 Eigenvalues --- 0.18389 0.18860 0.19399 0.20085 0.20992 Eigenvalues --- 0.21112 0.21978 0.22018 0.22160 0.22229 Eigenvalues --- 0.22704 0.22782 0.23130 0.23403 0.23504 Eigenvalues --- 0.23680 0.23726 0.24218 0.24682 0.24804 Eigenvalues --- 0.24919 0.24953 0.24961 0.25004 0.25056 Eigenvalues --- 0.25186 0.25243 0.25292 0.25433 0.25579 Eigenvalues --- 0.25836 0.25956 0.26145 0.27997 0.28439 Eigenvalues --- 0.28944 0.29108 0.29334 0.29494 0.29655 Eigenvalues --- 0.30283 0.30411 0.31278 0.31525 0.31541 Eigenvalues --- 0.31589 0.31637 0.32054 0.33143 0.33257 Eigenvalues --- 0.33448 0.33583 0.34708 0.34745 0.34778 Eigenvalues --- 0.34804 0.34811 0.34812 0.34812 0.34813 Eigenvalues --- 0.34814 0.34815 0.34821 0.34851 0.35420 Eigenvalues --- 0.35831 0.35907 0.35925 0.35992 0.36004 Eigenvalues --- 0.36022 0.36031 0.36038 0.36056 0.36085 Eigenvalues --- 0.36098 0.36113 0.36123 0.36156 0.36421 Eigenvalues --- 0.36530 0.37732 0.39595 0.41783 0.43345 Eigenvalues --- 0.44918 0.45658 0.45960 0.45968 0.45972 Eigenvalues --- 0.45975 0.45978 0.45993 0.46039 0.46382 Eigenvalues --- 0.47877 0.48179 0.50725 0.51243 0.51315 Eigenvalues --- 0.51370 0.51462 0.51616 0.52993 0.53918 Eigenvalues --- 0.54088 0.54220 0.54942 0.55164 0.55781 Eigenvalues --- 0.55920 0.56224 0.56868 0.57748 0.58174 Eigenvalues --- 0.58358 0.68754 0.91184 0.91511 0.91534 Eigenvalues --- 0.93101 0.96978 0.97453 0.97831 0.98127 Eigenvalues --- 1.53674 3.50113 Eigenvalue 1 is -6.27D+00 should be greater than 0.000000 Eigenvector: A26 A70 A71 D70 D68 1 0.29365 0.23475 -0.22356 -0.21213 -0.20465 A57 A19 D65 D34 A58 1 -0.17099 0.16175 -0.16089 -0.15665 0.14999 RFO step: Lambda=-6.26858869D+00 EMin=-6.26858809D+00 I= 1 Eig= -6.27D+00 Dot1= -1.13D-03 I= 1 Stepn= -5.87D-01 RXN= 5.87D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.13D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.87D-01 in eigenvector direction(s). Step.Grad= 5.76D-05. Quartic linear search produced a step of -0.91192. Maximum step size ( 0.235) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.47927482 RMS(Int)= 0.01527128 Iteration 2 RMS(Cart)= 0.14415923 RMS(Int)= 0.00223373 Iteration 3 RMS(Cart)= 0.00823270 RMS(Int)= 0.00038170 Iteration 4 RMS(Cart)= 0.00002077 RMS(Int)= 0.00038168 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038168 ITry= 1 IFail=0 DXMaxC= 2.66D+00 DCOld= 1.00D+10 DXMaxT= 2.35D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75656 -0.00079 -0.00152 0.02729 0.02577 2.78233 R2 1.91135 0.00015 0.00010 0.01824 0.01834 1.92969 R3 2.57770 -0.00185 -0.00259 0.02360 0.02101 2.59871 R4 2.88927 0.00419 0.00517 -0.00737 -0.00220 2.88707 R5 2.91920 -0.00442 0.00096 -0.05968 -0.05871 2.86049 R6 2.06502 -0.00024 -0.00075 0.00591 0.00516 2.07018 R7 2.35509 0.00057 -0.00288 0.00388 0.00100 2.35609 R8 2.52540 0.00378 0.00476 -0.01433 -0.00957 2.51583 R9 3.49995 -0.00101 -0.00183 0.02935 0.02752 3.52747 R10 2.06561 0.00039 0.00117 0.00307 0.00424 2.06984 R11 2.06425 0.00036 0.00197 -0.01324 -0.01127 2.05298 R12 4.41903 -0.00589 -0.00058 -0.01383 -0.01442 4.40461 R13 2.75391 0.00257 0.00848 -0.07262 -0.06414 2.68977 R14 1.92309 -0.00047 -0.00083 0.01842 0.01760 1.94069 R15 2.56815 0.00152 0.00357 -0.05900 -0.05543 2.51272 R16 2.91348 -0.00019 0.00415 -0.06795 -0.06379 2.84969 R17 2.91111 0.00077 0.00220 -0.05337 -0.05117 2.85994 R18 2.05944 0.00035 0.00106 -0.01251 -0.01145 2.04799 R19 2.33135 -0.00442 -0.00404 -0.03886 -0.04290 2.28845 R20 2.56204 0.00298 0.00053 0.02164 0.02217 2.58421 R21 3.50176 0.00245 -0.00360 0.05158 0.04798 3.54973 R22 2.06712 0.00051 0.00170 -0.01161 -0.00991 2.05721 R23 2.06706 -0.00037 -0.00366 0.00290 -0.00076 2.06630 R24 4.41721 -0.00362 -0.01255 0.02476 0.01221 4.42943 R25 2.74813 0.00031 0.00068 -0.01027 -0.00959 2.73854 R26 1.91318 -0.00054 -0.00130 0.01192 0.01062 1.92380 R27 2.59206 -0.00216 -0.00444 0.00310 -0.00134 2.59072 R28 2.90832 0.00274 0.00304 0.01436 0.01739 2.92572 R29 2.93566 0.00085 0.00105 -0.01582 -0.01477 2.92089 R30 2.07046 -0.00078 -0.00256 -0.01188 -0.01444 2.05602 R31 2.33628 0.00261 0.00196 -0.01602 -0.01406 2.32223 R32 2.53843 0.00180 0.00114 0.00230 0.00344 2.54187 R33 2.82451 -0.00042 -0.00089 -0.00053 -0.00142 2.82309 R34 2.07578 -0.00077 -0.00235 0.00535 0.00300 2.07878 R35 2.07040 -0.00019 -0.00063 -0.00443 -0.00506 2.06534 R36 2.61419 0.00154 0.00326 0.02656 0.02974 2.64394 R37 2.59444 -0.00147 -0.00213 -0.04057 -0.04267 2.55177 R38 2.55214 -0.00020 0.00068 0.03809 0.03870 2.59084 R39 1.91318 -0.00017 -0.00025 0.00309 0.00285 1.91603 R40 2.61593 -0.00138 -0.00382 -0.01288 -0.01662 2.59931 R41 2.04096 0.00005 0.00025 0.00077 0.00102 2.04198 R42 2.50508 -0.00046 0.00049 -0.00212 -0.00160 2.50348 R43 2.04076 -0.00020 -0.00041 -0.00139 -0.00181 2.03895 R44 4.02773 -0.00322 0.00279 -0.01110 -0.00831 4.01942 R45 2.74412 0.00229 -0.00040 0.01111 0.01071 2.75483 R46 1.93009 -0.00117 -0.00128 0.00828 0.00700 1.93708 R47 2.59340 -0.00066 -0.00440 0.03017 0.02577 2.61917 R48 2.91432 -0.00002 0.00310 -0.02584 -0.02274 2.89158 R49 2.92793 -0.00002 0.00211 0.01735 0.01946 2.94739 R50 2.07198 -0.00080 -0.00233 0.00867 0.00634 2.07832 R51 2.32824 -0.00025 -0.00002 -0.00834 -0.00836 2.31988 R52 2.55190 -0.00024 -0.00122 0.00587 0.00465 2.55656 R53 2.82294 -0.00096 0.00102 0.01871 0.01972 2.84267 R54 2.07252 -0.00026 -0.00130 0.01065 0.00935 2.08187 R55 2.06763 -0.00037 -0.00165 -0.00546 -0.00711 2.06051 R56 2.61625 0.00187 0.00149 0.01534 0.01683 2.63308 R57 2.59398 -0.00343 -0.00177 0.03328 0.03149 2.62546 R58 2.55307 0.00202 0.00083 -0.01483 -0.01399 2.53908 R59 1.91226 0.00022 0.00038 0.00413 0.00451 1.91677 R60 2.61274 -0.00279 -0.00021 0.01257 0.01235 2.62509 R61 2.03949 0.00035 -0.00044 0.00610 0.00566 2.04515 R62 2.50766 0.00030 0.00033 -0.01527 -0.01493 2.49273 R63 2.03985 0.00004 0.00020 0.00093 0.00113 2.04098 R64 4.02794 -0.00273 -0.02293 0.04774 0.02481 4.05274 R65 2.32964 0.00058 -0.00000 -0.00734 -0.00734 2.32230 R66 2.87122 -0.00049 -0.00093 -0.01745 -0.01838 2.85284 R67 2.06720 -0.00001 -0.00021 0.00046 0.00025 2.06745 R68 2.06609 0.00003 -0.00012 0.00260 0.00248 2.06857 R69 2.07019 -0.00003 -0.00007 -0.00056 -0.00064 2.06955 R70 1.91045 -0.00065 -0.00164 -0.00919 -0.01083 1.89962 R71 1.91458 -0.00029 -0.00050 0.00147 0.00097 1.91555 R72 2.33416 -0.00266 -0.00200 0.02075 0.01875 2.35291 R73 2.87578 -0.00057 -0.00204 0.00560 0.00356 2.87935 R74 2.06900 -0.00033 -0.00086 0.00340 0.00254 2.07154 R75 2.06609 0.00010 0.00020 0.00396 0.00415 2.07024 R76 2.06891 0.00021 0.00087 -0.00321 -0.00234 2.06657 R77 1.92353 -0.00140 -0.00115 -0.00131 -0.00246 1.92107 R78 1.90952 0.00097 0.00186 0.00353 0.00539 1.91491 R79 2.32404 0.00110 0.00107 -0.00156 -0.00049 2.32355 R80 2.86735 -0.00088 -0.00204 -0.01293 -0.01497 2.85238 R81 2.06604 0.00016 0.00097 -0.00035 0.00062 2.06666 R82 2.06452 0.00055 0.00095 0.00512 0.00607 2.07060 R83 2.07106 -0.00048 -0.00131 -0.00096 -0.00227 2.06878 R84 1.90973 0.00010 0.00016 -0.00087 -0.00071 1.90902 R85 1.91133 -0.00015 0.00010 0.00297 0.00308 1.91440 R86 2.32877 -0.00101 0.00016 0.00647 0.00663 2.33539 R87 2.87089 -0.00063 -0.00133 -0.02244 -0.02377 2.84712 R88 2.07081 0.00047 0.00095 -0.00637 -0.00542 2.06539 R89 2.06523 -0.00065 -0.00101 -0.00568 -0.00669 2.05853 R90 2.06780 -0.00043 -0.00109 0.00597 0.00487 2.07268 R91 1.90795 0.00010 0.00003 -0.00145 -0.00142 1.90653 R92 1.91003 0.00001 0.00019 -0.00078 -0.00059 1.90944 A1 2.04375 -0.00119 0.00012 0.01770 0.01781 2.06156 A2 2.13932 0.00044 0.00211 -0.00777 -0.00568 2.13364 A3 2.09726 0.00076 -0.00144 -0.00960 -0.01106 2.08620 A4 1.84987 0.00502 0.01847 -0.01729 0.00125 1.85112 A5 1.94128 0.00052 -0.00090 0.01891 0.01802 1.95930 A6 1.87861 -0.00263 -0.01116 0.01218 0.00094 1.87955 A7 1.94785 -0.00939 -0.00381 -0.03072 -0.03443 1.91342 A8 1.94075 0.00267 -0.00309 0.02790 0.02457 1.96532 A9 1.90411 0.00401 0.00042 -0.00888 -0.00834 1.89577 A10 2.08190 0.00128 0.01281 -0.07065 -0.05765 2.02425 A11 2.05350 -0.00058 -0.00554 0.04979 0.04445 2.09795 A12 2.14532 -0.00048 -0.00526 0.01978 0.01476 2.16008 A13 1.96977 0.00226 -0.00644 -0.03260 -0.03896 1.93081 A14 1.86735 0.00660 0.00162 0.04360 0.04533 1.91268 A15 1.90419 -0.00760 -0.00020 -0.00659 -0.00691 1.89728 A16 1.91346 -0.00188 -0.00136 -0.00497 -0.00585 1.90762 A17 1.92344 0.00058 0.00605 0.01200 0.01773 1.94118 A18 1.88292 0.00010 0.00043 -0.01001 -0.00964 1.87328 A19 1.83747 -0.02752 -0.01025 -0.09499 -0.10524 1.73223 A20 2.04016 0.00201 0.00364 0.00163 0.00487 2.04504 A21 2.15204 0.00010 -0.00118 -0.01147 -0.01305 2.13900 A22 2.09056 -0.00210 -0.00328 0.01034 0.00665 2.09721 A23 1.97314 -0.00412 -0.02859 0.08364 0.05620 2.02935 A24 1.90069 -0.00179 -0.00177 0.05775 0.05665 1.95734 A25 1.86698 0.00137 -0.00395 -0.05175 -0.05746 1.80952 A26 1.95615 0.00380 0.03146 -0.17245 -0.14007 1.81609 A27 1.84099 0.00065 -0.00111 0.04860 0.04887 1.88987 A28 1.92295 0.00015 0.00241 0.03873 0.04235 1.96531 A29 2.11236 0.00320 0.00209 -0.02176 -0.01995 2.09241 A30 2.02757 -0.00394 -0.00423 0.01883 0.01432 2.04189 A31 2.14325 0.00074 0.00214 0.00296 0.00481 2.14807 A32 1.99400 0.01326 0.00032 -0.01258 -0.01251 1.98149 A33 1.87145 -0.00023 0.00114 0.03992 0.04136 1.91281 A34 1.90610 -0.00527 0.00439 -0.05455 -0.05006 1.85603 A35 1.89994 -0.00497 0.00882 -0.01558 -0.00679 1.89314 A36 1.91052 -0.00387 -0.01013 0.03286 0.02200 1.93252 A37 1.87820 0.00055 -0.00461 0.01151 0.00744 1.88564 A38 1.76683 -0.02272 -0.00200 -0.02501 -0.02701 1.73982 A39 2.07335 -0.00031 0.00058 -0.00523 -0.00471 2.06864 A40 2.09523 0.00179 0.00927 0.01508 0.02429 2.11952 A41 2.08863 -0.00138 -0.00594 -0.00789 -0.01391 2.07472 A42 1.96562 -0.00003 0.00443 -0.00605 -0.00166 1.96396 A43 1.91227 -0.00282 -0.01348 0.02023 0.00653 1.91880 A44 1.89923 0.00066 0.00064 0.00069 0.00122 1.90045 A45 1.95016 0.00158 -0.00303 -0.02674 -0.02973 1.92043 A46 1.82554 -0.00001 0.00534 0.00406 0.00955 1.83509 A47 1.90813 0.00081 0.00735 0.00791 0.01528 1.92341 A48 2.08471 0.00527 0.00516 -0.01139 -0.00618 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0.03508 -3.12553 D92 -1.13785 0.00099 0.02185 0.01153 0.03327 -1.10458 D93 -1.03875 0.00049 0.02264 -0.01195 0.01085 -1.02789 D94 1.11025 -0.00008 0.01666 0.01487 0.03161 1.14186 D95 3.13302 -0.00040 0.01260 0.01718 0.02980 -3.12037 D96 0.14765 -0.00022 0.00360 0.00906 0.01265 0.16030 D97 3.14071 -0.00065 -0.01333 0.01097 -0.00236 3.13835 D98 -3.06406 0.00095 0.02067 -0.00604 0.01464 -3.04942 D99 -0.07100 0.00053 0.00375 -0.00413 -0.00038 -0.07138 D100 1.19310 0.00158 0.02648 0.04708 0.07347 1.26657 D101 -1.90724 0.00145 0.00381 0.04287 0.04678 -1.86046 D102 -0.92145 0.00056 0.02631 0.02437 0.05058 -0.87087 D103 2.26139 0.00043 0.00364 0.02015 0.02390 2.28529 D104 -2.96091 0.00101 0.02966 0.02133 0.05088 -2.91003 D105 0.22193 0.00088 0.00698 0.01712 0.02419 0.24613 D106 -3.10178 0.00027 -0.01605 0.00012 -0.01752 -3.11931 D107 0.04823 0.00004 -0.01209 0.00278 -0.01017 0.03807 D108 0.00763 0.00037 0.00166 0.00104 0.00253 0.01016 D109 -3.12554 0.00014 0.00563 0.00370 0.00989 -3.11565 D110 3.09034 -0.00036 0.02308 0.00338 0.02490 3.11523 D111 -0.02165 0.00029 0.00226 0.00145 0.00308 -0.01857 D112 -0.01596 -0.00046 0.00371 -0.00275 0.00115 -0.01482 D113 -3.12795 0.00019 -0.01711 -0.00467 -0.02067 3.13457 D114 0.00374 -0.00014 -0.00673 0.00085 -0.00572 -0.00198 D115 3.14113 -0.00056 0.00096 -0.00710 -0.00529 3.13583 D116 3.13700 0.00008 -0.01058 -0.00173 -0.01280 3.12420 D117 -0.00879 -0.00034 -0.00288 -0.00968 -0.01238 -0.02117 D118 0.01847 0.00040 -0.00776 0.00358 -0.00438 0.01409 D119 -2.91870 0.00197 -0.02980 -0.01318 -0.04092 -2.95962 D120 3.13284 -0.00019 0.01140 0.00510 0.01563 -3.13472 D121 0.19568 0.00139 -0.01065 -0.01166 -0.02091 0.17476 D122 -0.01344 -0.00015 0.00882 -0.00233 0.00644 -0.00700 D123 2.91915 -0.00157 0.04067 -0.02706 0.01611 2.93525 D124 3.13246 0.00028 0.00095 0.00582 0.00600 3.13845 D125 -0.21815 -0.00113 0.03280 -0.01892 0.01567 -0.20248 D126 -0.73881 -0.00734 -0.00713 -0.01079 -0.01762 -0.75644 D127 3.12008 0.00472 0.03319 0.02596 0.05832 -3.10478 D128 1.14105 0.00053 0.01082 0.01568 0.02578 1.16683 D129 2.64973 -0.00578 -0.03910 -0.00654 -0.04451 2.60522 D130 0.22544 0.00628 0.00123 0.03021 0.03144 0.25688 D131 -1.75359 0.00210 -0.02115 0.01992 -0.00111 -1.75470 D132 1.47829 0.00051 0.01639 0.01187 0.02801 1.50630 D133 -0.70329 0.00086 0.02447 0.01294 0.03762 -0.66567 D134 -2.77419 0.00030 0.01447 -0.00397 0.01051 -2.76369 D135 -1.98374 0.00037 0.04306 0.01324 0.05608 -1.92766 D136 2.11786 0.00072 0.05114 0.01431 0.06568 2.18355 D137 0.04696 0.00015 0.04114 -0.00260 0.03857 0.08553 D138 0.12686 0.00063 0.00319 -0.01212 -0.00882 0.11804 D139 -3.00858 -0.00121 -0.03401 -0.00014 -0.03421 -3.04279 D140 2.94794 0.00100 0.03013 -0.00919 0.02100 2.96894 D141 -0.18750 -0.00084 -0.00707 0.00279 -0.00439 -0.19189 D142 -3.05228 0.00121 0.02211 -0.00533 0.01674 -3.03554 D143 0.13800 -0.00015 -0.00845 -0.03547 -0.04415 0.09386 D144 -0.84673 0.00056 0.01543 0.03083 0.04650 -0.80023 D145 2.34356 -0.00079 -0.01513 0.00068 -0.01438 2.32917 D146 1.20553 0.00092 0.01491 0.02300 0.03798 1.24352 D147 -1.88737 -0.00043 -0.01564 -0.00715 -0.02290 -1.91027 D148 -1.03462 0.00094 -0.00760 -0.02103 -0.02888 -1.06350 D149 1.08052 -0.00028 -0.01198 -0.00160 -0.01368 1.06684 D150 3.08605 0.00020 -0.00526 -0.01014 -0.01554 3.07051 D151 3.01774 0.00077 -0.00169 -0.00968 -0.01138 3.00636 D152 -1.15031 -0.00046 -0.00607 0.00976 0.00382 -1.14649 D153 0.85523 0.00003 0.00065 0.00122 0.00196 0.85719 D154 0.99905 0.00123 0.00573 -0.00798 -0.00224 0.99681 D155 3.11419 0.00001 0.00135 0.01146 0.01296 3.12715 D156 -1.16346 0.00050 0.00807 0.00292 0.01110 -1.15237 D157 -0.03532 0.00072 0.02614 0.01660 0.04260 0.00728 D158 3.08763 0.00081 0.01273 0.01771 0.03031 3.11793 D159 -3.12662 -0.00061 -0.00536 -0.01498 -0.02021 3.13635 D160 -0.00368 -0.00052 -0.01877 -0.01387 -0.03251 -0.03618 D161 -1.57988 -0.00131 0.02443 0.02900 0.05342 -1.52646 D162 1.52726 -0.00182 0.02205 0.03629 0.05834 1.58560 D163 2.58526 0.00027 0.02884 0.00327 0.03212 2.61738 D164 -0.59078 -0.00024 0.02646 0.01056 0.03703 -0.55375 D165 0.55104 -0.00055 0.01976 0.01545 0.03520 0.58624 D166 -2.62500 -0.00106 0.01738 0.02274 0.04011 -2.58489 D167 3.10867 0.00000 0.00761 -0.00447 0.00301 3.11169 D168 -0.04316 -0.00022 0.00599 0.00365 0.00966 -0.03350 D169 -0.00624 0.00056 0.00972 -0.01118 -0.00151 -0.00775 D170 3.12511 0.00033 0.00810 -0.00307 0.00514 3.13025 D171 -3.11363 0.00053 0.00056 -0.00289 -0.00235 -3.11598 D172 0.03512 -0.00056 -0.02386 -0.00210 -0.02602 0.00910 D173 -0.00156 0.00020 -0.00135 0.00276 0.00146 -0.00011 D174 -3.13601 -0.00089 -0.02577 0.00356 -0.02221 3.12497 D175 0.01223 -0.00116 -0.01510 0.01632 0.00127 0.01350 D176 3.12810 0.00018 0.00622 0.00697 0.01331 3.14141 D177 -3.11920 -0.00094 -0.01355 0.00812 -0.00539 -3.12459 D178 -0.00333 0.00039 0.00777 -0.00122 0.00665 0.00332 D179 0.00883 -0.00087 -0.00756 0.00672 -0.00086 0.00797 D180 -3.13933 -0.00115 0.00489 0.00880 0.01408 -3.12525 D181 -3.13937 0.00014 0.01511 0.00605 0.02092 -3.11845 D182 -0.00434 -0.00015 0.02755 0.00814 0.03586 0.03153 D183 -0.01280 0.00123 0.01380 -0.01411 -0.00036 -0.01316 D184 3.13517 0.00159 0.00157 -0.01651 -0.01457 3.12060 D185 -3.12791 -0.00016 -0.00815 -0.00453 -0.01279 -3.14070 D186 0.02006 0.00021 -0.02038 -0.00693 -0.02700 -0.00694 D187 1.82822 0.00376 -0.05865 0.00671 -0.05137 1.77685 D188 -2.13285 -0.00508 -0.01076 -0.00475 -0.01601 -2.14886 D189 -0.18705 0.00021 -0.02484 0.02383 -0.00114 -0.18819 D190 -1.32113 0.00338 -0.04385 0.00938 -0.03386 -1.35499 D191 1.00098 -0.00546 0.00404 -0.00208 0.00151 1.00249 D192 2.94678 -0.00018 -0.01004 0.02650 0.01637 2.96315 D193 -2.37641 0.00137 0.09133 0.00159 0.09294 -2.28347 D194 -0.24934 0.00155 0.09015 0.00049 0.09066 -0.15868 D195 1.86931 0.00111 0.08771 0.00059 0.08832 1.95763 D196 0.83832 -0.00137 0.02940 -0.00737 0.02202 0.86034 D197 2.96539 -0.00119 0.02822 -0.00847 0.01974 2.98512 D198 -1.19915 -0.00163 0.02578 -0.00837 0.01740 -1.18175 D199 -2.23885 0.00046 0.02686 0.00099 0.02766 -2.21119 D200 -0.11356 0.00047 0.02569 -0.00061 0.02488 -0.08868 D201 2.01007 0.00015 0.02150 -0.00067 0.02064 2.03071 D202 0.93526 -0.00023 0.00355 -0.01164 -0.00790 0.92735 D203 3.06055 -0.00021 0.00238 -0.01325 -0.01068 3.04987 D204 -1.09901 -0.00053 -0.00181 -0.01331 -0.01492 -1.11393 D205 -2.40956 0.00155 0.16074 0.01614 0.17659 -2.23296 D206 -0.28756 0.00213 0.16393 0.01250 0.17613 -0.11143 D207 1.82929 0.00157 0.16308 0.01543 0.17821 2.00750 D208 0.82152 -0.00209 0.07480 0.00091 0.07602 0.89754 D209 2.94352 -0.00151 0.07799 -0.00273 0.07556 3.01907 D210 -1.22282 -0.00207 0.07714 0.00020 0.07764 -1.14518 D211 -1.85426 0.00087 0.02496 -0.00012 0.02475 -1.82951 D212 0.26339 0.00092 0.01904 0.00445 0.02346 0.28686 D213 2.39355 0.00082 0.02113 -0.00098 0.02010 2.41365 D214 1.29343 -0.00094 -0.01200 0.01170 -0.00028 1.29315 D215 -2.87210 -0.00089 -0.01791 0.01626 -0.00157 -2.87367 D216 -0.74194 -0.00099 -0.01582 0.01083 -0.00493 -0.74687 Item Value Threshold Converged? Maximum Force 0.027518 0.000450 NO RMS Force 0.003132 0.000300 NO Maximum Displacement 2.662541 0.001800 NO RMS Displacement 0.583632 0.001200 NO Predicted change in Energy=-1.079300D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:39:33 2025, MaxMem= 4026531840 cpu: 3.0 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.096527 4.878386 -0.097150 2 6 0 1.899724 4.836783 -0.953729 3 6 0 1.382189 6.272366 -1.026900 4 8 0 1.225413 6.852778 0.065358 5 6 0 0.822001 3.935798 -0.389775 6 16 0 -0.591619 3.766287 -1.596980 7 1 0 3.086849 5.499339 0.713444 8 1 0 2.203800 4.448432 -1.931903 9 1 0 1.242192 2.945637 -0.183052 10 1 0 0.483529 4.347775 0.556776 11 7 0 -0.666701 9.033342 0.203738 12 6 0 -1.365359 8.071325 0.986281 13 6 0 -0.535089 7.271393 1.958288 14 8 0 -0.823258 7.263963 3.134476 15 6 0 -2.041727 7.022243 0.130489 16 16 0 -2.958708 5.719579 1.125848 17 1 0 -0.058544 8.677730 -0.543491 18 1 0 -2.072465 8.666251 1.552474 19 1 0 -2.748826 7.501779 -0.544176 20 1 0 -1.254324 6.563961 -0.474142 21 7 0 -2.421948 -3.687510 1.563853 22 6 0 -2.801695 -2.292828 1.667577 23 6 0 -3.732132 -1.844083 0.514361 24 8 0 -4.506013 -0.907905 0.700912 25 6 0 -1.537854 -1.403768 1.704673 26 6 0 -1.843603 0.052517 1.837109 27 7 0 -2.311126 0.771934 2.942266 28 6 0 -1.733224 0.981170 0.863029 29 6 0 -2.469298 2.083500 2.575591 30 7 0 -2.124440 2.223870 1.304205 31 1 0 -1.436268 -3.915894 1.451324 32 1 0 -3.385923 -2.153411 2.574762 33 1 0 -0.891886 -1.757837 2.521652 34 1 0 -0.976732 -1.541645 0.776971 35 1 0 -2.493769 0.405312 3.869767 36 1 0 -1.395999 0.832016 -0.152679 37 1 0 -2.823629 2.862951 3.232156 38 7 0 -7.845707 0.462099 -0.110968 39 6 0 -8.025136 0.663187 -1.543634 40 6 0 -8.983547 -0.353827 -2.166944 41 8 0 -9.166126 -0.402878 -3.379925 42 6 0 -6.706564 0.661295 -2.376702 43 6 0 -5.710391 1.731222 -2.022102 44 7 0 -5.743098 3.001263 -2.594281 45 6 0 -4.644136 1.784484 -1.132992 46 6 0 -4.758644 3.739835 -2.055127 47 7 0 -4.062487 3.045256 -1.175957 48 1 0 -7.135110 -0.197886 0.221025 49 1 0 -8.513038 1.644040 -1.640786 50 1 0 -6.212162 -0.316960 -2.265881 51 1 0 -7.000821 0.746679 -3.423145 52 1 0 -6.390385 3.331266 -3.302054 53 1 0 -4.278988 1.011081 -0.469835 54 1 0 -4.570691 4.766796 -2.331737 55 30 0 -2.373644 3.806208 -0.095143 56 6 0 4.181425 4.061094 -0.311980 57 8 0 4.237973 3.269462 -1.250244 58 6 0 5.300795 4.202990 0.690990 59 1 0 6.245481 4.315596 0.150780 60 1 0 5.171255 5.051194 1.370705 61 1 0 5.366091 3.284290 1.283530 62 7 0 1.174024 6.849879 -2.208240 63 1 0 1.266770 6.344820 -3.072425 64 1 0 0.806040 7.793272 -2.254273 65 6 0 -0.835514 10.342804 0.361351 66 8 0 -1.568513 10.869756 1.218864 67 6 0 -0.038650 11.202528 -0.612043 68 1 0 0.548674 11.931302 -0.041410 69 1 0 0.634650 10.623774 -1.253821 70 1 0 -0.735516 11.761814 -1.242516 71 7 0 0.495782 6.538929 1.437841 72 1 0 0.761392 6.592440 0.458028 73 1 0 1.101138 6.029704 2.071140 74 6 0 -3.304516 -4.693076 1.862877 75 8 0 -4.489922 -4.485355 2.114879 76 6 0 -2.701263 -6.076535 1.841622 77 1 0 -3.317099 -6.713628 1.200620 78 1 0 -1.666750 -6.088385 1.480748 79 1 0 -2.729016 -6.497291 2.851908 80 7 0 -3.592206 -2.459283 -0.673598 81 1 0 -3.006481 -3.275922 -0.776292 82 1 0 -4.189993 -2.187407 -1.444975 83 6 0 -8.366838 1.389251 0.777748 84 8 0 -9.088160 2.327314 0.421341 85 6 0 -8.020981 1.172464 2.228033 86 1 0 -8.906171 0.771842 2.728529 87 1 0 -7.182526 0.489374 2.358491 88 1 0 -7.782553 2.136037 2.694593 89 7 0 -9.582619 -1.181241 -1.279950 90 1 0 -9.398568 -1.106831 -0.290786 91 1 0 -10.246019 -1.868554 -1.609304 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0668024 0.0288161 0.0232843 Leave Link 202 at Sun Jan 5 00:39:33 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7643.4012208866 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6682 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.19D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 510 GePol: Fraction of low-weight points (<1% of avg) = 7.63% GePol: Cavity surface area = 845.115 Ang**2 GePol: Cavity volume = 959.935 Ang**3 Leave Link 301 at Sun Jan 5 00:39:33 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 27110 LenP2D= 83305. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.02D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 795 795 795 795 795 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:39:34 2025, MaxMem= 4026531840 cpu: 21.8 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:39:34 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.028371 -0.036343 0.137494 Rot= 0.999984 0.003298 0.004384 0.001300 Ang= 0.65 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.054948 -0.052056 0.148446 Rot= 0.999990 0.002060 0.003045 0.002681 Ang= 0.52 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 8.81D-02 Max alpha theta= 6.697 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 00:39:35 2025, MaxMem= 4026531840 cpu: 26.3 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= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 133947372. Iteration 1 A*A^-1 deviation from unit magnitude is 1.62D-14 for 257. Iteration 1 A*A^-1 deviation from orthogonality is 5.17D-15 for 6389 1949. Iteration 1 A^-1*A deviation from unit magnitude is 1.64D-14 for 257. Iteration 1 A^-1*A deviation from orthogonality is 4.81D-15 for 6074 543. E= -3297.34410232400 DIIS: error= 1.81D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3297.34410232400 IErMin= 1 ErrMin= 1.81D-02 ErrMax= 1.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-01 BMatP= 5.02D-01 IDIUse=3 WtCom= 8.19D-01 WtEn= 1.81D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 86.056 Goal= None Shift= 0.000 GapD= 86.056 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.73D-03 MaxDP=1.93D-01 OVMax= 2.37D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 8.61D-04 CP: 9.96D-01 E= -3297.68372066275 Delta-E= -0.339618338749 Rises=F Damp=T DIIS: error= 1.09D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3297.68372066275 IErMin= 2 ErrMin= 1.09D-02 ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-01 BMatP= 5.02D-01 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 Coeff-Com: -0.704D+00 0.170D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.628D+00 0.163D+01 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=9.75D-04 MaxDP=9.85D-02 DE=-3.40D-01 OVMax= 8.74D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.82D-04 CP: 9.91D-01 1.90D+00 E= -3297.99928162610 Delta-E= -0.315560963350 Rises=F Damp=F DIIS: error= 6.85D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3297.99928162610 IErMin= 3 ErrMin= 6.85D-03 ErrMax= 6.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-02 BMatP= 1.36D-01 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.85D-02 Coeff-Com: -0.498D+00 0.981D+00 0.517D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.464D+00 0.914D+00 0.550D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.67D-04 MaxDP=4.43D-02 DE=-3.16D-01 OVMax= 6.53D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.13D-04 CP: 9.91D-01 2.02D+00 5.12D-01 E= -3298.04637997976 Delta-E= -0.047098353663 Rises=F Damp=F DIIS: error= 2.61D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.04637997976 IErMin= 4 ErrMin= 2.61D-03 ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-03 BMatP= 6.81D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02 Coeff-Com: -0.181D+00 0.336D+00 0.307D+00 0.538D+00 Coeff-En: 0.000D+00 0.000D+00 0.697D-01 0.930D+00 Coeff: -0.177D+00 0.327D+00 0.301D+00 0.548D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=1.30D-02 DE=-4.71D-02 OVMax= 2.21D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 6.96D-05 CP: 9.91D-01 2.01D+00 5.97D-01 5.33D-01 E= -3298.05110590195 Delta-E= -0.004725922186 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.05110590195 IErMin= 5 ErrMin= 1.12D-03 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 7.28D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.705D-01 0.126D+00 0.155D+00 0.377D+00 0.413D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.126D+00 0.874D+00 Coeff: -0.697D-01 0.124D+00 0.153D+00 0.374D+00 0.418D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=5.64D-05 MaxDP=5.09D-03 DE=-4.73D-03 OVMax= 1.56D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.91D-05 CP: 9.91D-01 2.02D+00 6.04D-01 6.94D-01 5.17D-01 E= -3298.05202792762 Delta-E= -0.000922025665 Rises=F Damp=F DIIS: error= 3.95D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.05202792762 IErMin= 6 ErrMin= 3.95D-04 ErrMax= 3.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-05 BMatP= 1.26D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.95D-03 Coeff-Com: -0.244D-01 0.421D-01 0.640D-01 0.176D+00 0.266D+00 0.476D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.375D-01 0.962D+00 Coeff: -0.243D-01 0.419D-01 0.637D-01 0.175D+00 0.265D+00 0.478D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=2.49D-03 DE=-9.22D-04 OVMax= 6.23D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 9.91D-01 2.02D+00 6.01D-01 6.65D-01 6.05D-01 CP: 5.23D-01 E= -3298.05209353396 Delta-E= -0.000065606344 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.05209353396 IErMin= 7 ErrMin= 1.69D-04 ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 9.56D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: -0.153D-03-0.207D-03 0.721D-02 0.296D-01 0.856D-01 0.334D+00 Coeff-Com: 0.544D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.209D+00 Coeff-En: 0.791D+00 Coeff: -0.152D-03-0.206D-03 0.720D-02 0.296D-01 0.855D-01 0.334D+00 Coeff: 0.544D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.05D-03 DE=-6.56D-05 OVMax= 3.53D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.04D-06 CP: 9.91D-01 2.02D+00 6.04D-01 6.89D-01 6.00D-01 CP: 7.09D-01 5.60D-01 E= -3298.05211045960 Delta-E= -0.000016925636 Rises=F Damp=F DIIS: error= 5.66D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.05211045960 IErMin= 8 ErrMin= 5.66D-05 ErrMax= 5.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 1.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-02-0.316D-02-0.129D-02 0.347D-03 0.263D-01 0.132D+00 Coeff-Com: 0.336D+00 0.507D+00 Coeff: 0.167D-02-0.316D-02-0.129D-02 0.347D-03 0.263D-01 0.132D+00 Coeff: 0.336D+00 0.507D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.79D-04 DE=-1.69D-05 OVMax= 2.80D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.51D-06 CP: 9.91D-01 2.02D+00 6.04D-01 6.88D-01 6.06D-01 CP: 7.18D-01 6.27D-01 8.31D-01 E= -3298.05211209540 Delta-E= -0.000001635806 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.05211209540 IErMin= 9 ErrMin= 2.09D-05 ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-07 BMatP= 2.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.912D-03-0.166D-02-0.213D-02-0.604D-02 0.129D-02 0.106D-01 Coeff-Com: 0.128D+00 0.281D+00 0.589D+00 Coeff: 0.912D-03-0.166D-02-0.213D-02-0.604D-02 0.129D-02 0.106D-01 Coeff: 0.128D+00 0.281D+00 0.589D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.54D-07 MaxDP=8.02D-05 DE=-1.64D-06 OVMax= 1.22D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.90D-07 CP: 9.91D-01 2.02D+00 6.04D-01 6.88D-01 6.11D-01 CP: 7.23D-01 6.56D-01 8.99D-01 9.09D-01 E= -3298.05211234944 Delta-E= -0.000000254042 Rises=F Damp=F DIIS: error= 8.46D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.05211234944 IErMin=10 ErrMin= 8.46D-06 ErrMax= 8.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-08 BMatP= 3.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03-0.348D-03-0.892D-03-0.332D-02-0.191D-02-0.133D-01 Coeff-Com: 0.356D-01 0.709D-01 0.274D+00 0.639D+00 Coeff: 0.198D-03-0.348D-03-0.892D-03-0.332D-02-0.191D-02-0.133D-01 Coeff: 0.356D-01 0.709D-01 0.274D+00 0.639D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=3.63D-05 DE=-2.54D-07 OVMax= 6.78D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.13D-07 CP: 9.91D-01 2.02D+00 6.04D-01 6.88D-01 6.13D-01 CP: 7.25D-01 6.67D-01 9.31D-01 1.02D+00 9.64D-01 E= -3298.05211238145 Delta-E= -0.000000032005 Rises=F Damp=F DIIS: error= 4.06D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.05211238145 IErMin=11 ErrMin= 4.06D-06 ErrMax= 4.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-09 BMatP= 4.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.876D-04 0.170D-03-0.974D-04-0.894D-03-0.144D-02-0.123D-01 Coeff-Com: -0.260D-02-0.224D-01 0.306D-01 0.394D+00 0.615D+00 Coeff: -0.876D-04 0.170D-03-0.974D-04-0.894D-03-0.144D-02-0.123D-01 Coeff: -0.260D-02-0.224D-01 0.306D-01 0.394D+00 0.615D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=2.52D-05 DE=-3.20D-08 OVMax= 3.01D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.99D-08 CP: 9.91D-01 2.02D+00 6.04D-01 6.88D-01 6.13D-01 CP: 7.25D-01 6.72D-01 9.50D-01 1.07D+00 1.08D+00 CP: 8.21D-01 E= -3298.05211238971 Delta-E= -0.000000008258 Rises=F Damp=F DIIS: error= 8.23D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3298.05211238971 IErMin=12 ErrMin= 8.23D-07 ErrMax= 8.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-10 BMatP= 9.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-04 0.104D-03 0.257D-04-0.157D-03-0.405D-03-0.444D-02 Coeff-Com: -0.230D-02-0.162D-01-0.123D-01 0.121D+00 0.278D+00 0.636D+00 Coeff: -0.549D-04 0.104D-03 0.257D-04-0.157D-03-0.405D-03-0.444D-02 Coeff: -0.230D-02-0.162D-01-0.123D-01 0.121D+00 0.278D+00 0.636D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.51D-08 MaxDP=4.65D-06 DE=-8.26D-09 OVMax= 1.28D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.87D-08 CP: 9.91D-01 2.02D+00 6.04D-01 6.88D-01 6.13D-01 CP: 7.26D-01 6.73D-01 9.52D-01 1.08D+00 1.12D+00 CP: 8.82D-01 8.49D-01 E= -3298.05211238991 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3298.05211238991 IErMin=13 ErrMin= 3.82D-07 ErrMax= 3.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 6.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-04 0.334D-04 0.242D-04 0.224D-04-0.169D-04-0.865D-03 Coeff-Com: -0.569D-03-0.623D-02-0.123D-01 0.111D-01 0.614D-01 0.358D+00 Coeff-Com: 0.589D+00 Coeff: -0.178D-04 0.334D-04 0.242D-04 0.224D-04-0.169D-04-0.865D-03 Coeff: -0.569D-03-0.623D-02-0.123D-01 0.111D-01 0.614D-01 0.358D+00 Coeff: 0.589D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=2.33D-06 DE=-2.04D-10 OVMax= 3.24D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 9.91D-01 2.02D+00 6.04D-01 6.88D-01 6.13D-01 CP: 7.26D-01 6.74D-01 9.54D-01 1.09D+00 1.14D+00 CP: 9.07D-01 9.22D-01 8.35D-01 E= -3298.05211238976 Delta-E= 0.000000000149 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3298.05211238991 IErMin=14 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-05 0.397D-05 0.830D-05 0.275D-04 0.575D-04 0.119D-03 Coeff-Com: 0.244D-03-0.104D-02-0.501D-02-0.107D-01-0.730D-02 0.107D+00 Coeff-Com: 0.311D+00 0.605D+00 Coeff: -0.208D-05 0.397D-05 0.830D-05 0.275D-04 0.575D-04 0.119D-03 Coeff: 0.244D-03-0.104D-02-0.501D-02-0.107D-01-0.730D-02 0.107D+00 Coeff: 0.311D+00 0.605D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=7.76D-09 MaxDP=7.90D-07 DE= 1.49D-10 OVMax= 1.87D-06 Error on total polarization charges = 0.01332 SCF Done: E(RB3LYP) = -3298.05211239 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0272 KE= 3.210627211450D+03 PE=-2.305727807076D+04 EE= 8.905197526031D+03 Leave Link 502 at Sun Jan 5 00:41:13 2025, MaxMem= 4026531840 cpu: 2245.4 elap: 98.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:41:13 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= 42778 NPrTT= 267116 LenC2= 27110 LenP2D= 83305. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 302 Leave Link 701 at Sun Jan 5 00:41:16 2025, MaxMem= 4026531840 cpu: 69.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:41:16 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:41:29 2025, MaxMem= 4026531840 cpu: 308.5 elap: 12.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.79183473D+00-8.82688310D+00-2.84476681D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002170081 -0.001974665 0.000032963 2 6 0.012221707 0.008025994 -0.004538860 3 6 0.040048844 -0.033452325 -0.088938510 4 8 0.920729061 0.524419765 -0.928185379 5 6 -0.009890829 -0.012942287 0.000427320 6 16 0.001932104 0.000502608 0.005035847 7 1 0.000757527 -0.005860763 -0.007172377 8 1 0.001600275 0.004352030 0.001429881 9 1 0.001945578 0.001613304 -0.002066125 10 1 -0.004081960 -0.000408563 0.002747380 11 7 0.016164156 -0.019982601 -0.022697007 12 6 -0.013192470 -0.012138272 0.010730327 13 6 0.053585339 -0.036545214 -0.004241810 14 8 -0.019626036 0.018616487 0.064924820 15 6 -0.013353985 -0.004436965 -0.009214387 16 16 0.001290143 0.001857436 -0.012388582 17 1 -0.007846089 0.011349148 0.014421627 18 1 -0.005262503 -0.003109066 0.006041496 19 1 -0.003073615 0.000815136 -0.004171534 20 1 -0.006673360 -0.005979028 -0.001956469 21 7 0.004331732 -0.001872756 0.000856044 22 6 -0.003749200 -0.002691149 -0.008768061 23 6 0.002274340 -0.000962302 0.004361045 24 8 -0.009299628 0.006169100 0.001584211 25 6 -0.001661398 -0.001647270 0.011035165 26 6 0.000364071 0.002349765 0.012834463 27 7 0.000332984 0.002428587 -0.002130531 28 6 0.003874786 0.009938564 -0.017374039 29 6 0.003262760 -0.019405834 -0.002262021 30 7 -0.001639439 0.005447431 -0.002837727 31 1 -0.005722350 0.000850262 0.000800540 32 1 -0.002237356 0.001367719 0.003236258 33 1 -0.001859328 0.001065949 -0.000316135 34 1 0.000678148 0.000780091 -0.001076305 35 1 0.000244197 0.000266026 -0.001532151 36 1 -0.000126708 0.000909805 -0.000322617 37 1 -0.000041931 -0.000594237 0.000946851 38 7 0.003401544 0.009031004 0.003785826 39 6 0.004327902 0.003945856 -0.001668533 40 6 -0.002124803 -0.007486685 0.006855644 41 8 -0.001643055 0.001027449 -0.005719669 42 6 0.006829593 -0.001709040 0.008993948 43 6 0.004803929 0.004278887 0.005380217 44 7 -0.003997383 -0.006086017 0.001381292 45 6 -0.008382795 0.000434125 -0.007479562 46 6 0.002714718 0.011010998 -0.005133309 47 7 -0.000464718 -0.007908472 0.005381596 48 1 -0.004548901 0.006875469 -0.003812604 49 1 0.001867890 -0.002524191 0.000264417 50 1 -0.002517555 0.002646379 0.000129171 51 1 -0.000363628 -0.000121064 -0.001551165 52 1 0.000422223 -0.001876656 0.001721618 53 1 -0.001717407 0.000274190 -0.001600114 54 1 -0.000001598 0.000122608 -0.000259768 55 30 -0.005578415 0.000894668 0.004294193 56 6 -0.007496925 0.005939462 0.000960284 57 8 -0.001591084 -0.001318242 -0.002326909 58 6 0.002810370 0.001514798 0.003050982 59 1 0.000026482 -0.000017870 0.000294696 60 1 0.000513477 -0.000894086 -0.000415248 61 1 0.000151916 -0.000126565 0.000158742 62 7 -0.007222519 -0.000543616 0.012656131 63 1 -0.003494063 -0.005031528 -0.006547708 64 1 0.004324731 -0.000299206 -0.004031796 65 6 -0.001055970 0.036918876 0.001641003 66 8 0.005778490 -0.009119146 -0.007302009 67 6 0.000629649 0.001074039 0.001760152 68 1 -0.000480329 -0.000726285 -0.001013912 69 1 -0.000576018 0.001933678 0.000562418 70 1 -0.000312966 0.000742520 -0.000803471 71 7 -0.259301739 -0.050707333 0.442787852 72 1 -0.691908431 -0.414561555 0.521956280 73 1 -0.005924365 0.000339043 0.014474264 74 6 0.004816944 0.000479255 -0.001251845 75 8 0.000988749 0.003533534 -0.000033842 76 6 0.001026282 -0.004024105 -0.000687854 77 1 0.000568239 -0.001160168 -0.000056289 78 1 -0.001860625 -0.001070885 0.000575839 79 1 -0.000029043 -0.000244646 0.000264984 80 7 0.002156575 -0.002994998 -0.001782396 81 1 -0.000063156 -0.000327029 -0.000396257 82 1 0.001234329 -0.000773077 0.001311794 83 6 0.002329380 0.004890594 -0.006549401 84 8 0.004587530 -0.009046793 -0.000479885 85 6 0.000953389 0.001279314 0.001632777 86 1 -0.000092351 -0.001757166 0.002817187 87 1 0.001140444 -0.002419400 0.002424968 88 1 -0.000679541 -0.001927077 -0.001805873 89 7 -0.002687166 -0.001241937 -0.003575745 90 1 -0.000527515 -0.000075682 -0.000120697 91 1 -0.000230357 -0.000188134 -0.000368023 ------------------------------------------------------------------- Cartesian Forces: Max 0.928185379 RMS 0.108291124 Leave Link 716 at Sun Jan 5 00:41:29 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 7.136594023 RMS 0.602214740 Search for a local minimum. Step number 58 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60221D+00 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.45090346 RMS(Int)= 0.01490803 Iteration 2 RMS(Cart)= 0.17354396 RMS(Int)= 0.00213247 Iteration 3 RMS(Cart)= 0.00842788 RMS(Int)= 0.00000394 Iteration 4 RMS(Cart)= 0.00002248 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 50 51 52 53 54 55 58 57 56 ITU= 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 ITU= -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91192. Iteration 1 RMS(Cart)= 0.21370015 RMS(Int)= 0.00562956 Iteration 2 RMS(Cart)= 0.03301552 RMS(Int)= 0.00048585 Iteration 3 RMS(Cart)= 0.00045966 RMS(Int)= 0.00046775 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00046775 ITry= 1 IFail=0 DXMaxC= 9.04D-01 DCOld= 1.00D+10 DXMaxT= 2.35D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75656 -0.00079 -0.00152 0.00000 0.02424 2.78080 R2 1.91135 0.00015 0.00010 0.00000 0.01844 1.92979 R3 2.57770 -0.00185 -0.00259 0.00000 0.01842 2.59612 R4 2.88927 0.00419 0.00517 0.00000 0.00297 2.89225 R5 2.91920 -0.00442 0.00096 0.00000 -0.05775 2.86146 R6 2.06502 -0.00024 -0.00075 0.00000 0.00441 2.06943 R7 2.35509 0.00057 -0.00288 0.00000 -0.00187 2.35321 R8 2.52540 0.00378 0.00476 0.00000 -0.00481 2.52059 R9 3.49995 -0.00101 -0.00183 0.00000 0.02569 3.52564 R10 2.06561 0.00039 0.00117 0.00000 0.00540 2.07101 R11 2.06425 0.00036 0.00197 0.00000 -0.00930 2.05495 R12 4.41903 -0.00589 -0.00058 0.00000 -0.01500 4.40403 R13 2.75391 0.00257 0.00848 0.00000 -0.05566 2.69825 R14 1.92309 -0.00047 -0.00083 0.00000 0.01677 1.93986 R15 2.56815 0.00152 0.00357 0.00000 -0.05186 2.51629 R16 2.91348 -0.00019 0.00415 0.00000 -0.05964 2.85385 R17 2.91111 0.00077 0.00220 0.00000 -0.04897 2.86215 R18 2.05944 0.00035 0.00106 0.00000 -0.01039 2.04905 R19 2.33135 -0.00442 -0.00404 0.00000 -0.04694 2.28441 R20 2.56204 0.00298 0.00053 0.00000 0.02270 2.58474 R21 3.50176 0.00245 -0.00360 0.00000 0.04437 3.54613 R22 2.06712 0.00051 0.00170 0.00000 -0.00820 2.05891 R23 2.06706 -0.00037 -0.00366 0.00000 -0.00442 2.06264 R24 4.41721 -0.00362 -0.01255 0.00000 -0.00034 4.41688 R25 2.74813 0.00031 0.00068 0.00000 -0.00890 2.73923 R26 1.91318 -0.00054 -0.00130 0.00000 0.00932 1.92250 R27 2.59206 -0.00216 -0.00444 0.00000 -0.00578 2.58628 R28 2.90832 0.00274 0.00304 0.00000 0.02043 2.92876 R29 2.93566 0.00085 0.00105 0.00000 -0.01372 2.92194 R30 2.07046 -0.00078 -0.00256 0.00000 -0.01699 2.05347 R31 2.33628 0.00261 0.00196 0.00000 -0.01209 2.32419 R32 2.53843 0.00180 0.00114 0.00000 0.00458 2.54301 R33 2.82451 -0.00042 -0.00089 0.00000 -0.00231 2.82221 R34 2.07578 -0.00077 -0.00235 0.00000 0.00066 2.07643 R35 2.07040 -0.00019 -0.00063 0.00000 -0.00570 2.06471 R36 2.61419 0.00154 0.00326 0.00000 0.03296 2.64715 R37 2.59444 -0.00147 -0.00213 0.00000 -0.04476 2.54967 R38 2.55214 -0.00020 0.00068 0.00000 0.03932 2.59146 R39 1.91318 -0.00017 -0.00025 0.00000 0.00260 1.91578 R40 2.61593 -0.00138 -0.00382 0.00000 -0.02037 2.59555 R41 2.04096 0.00005 0.00025 0.00000 0.00126 2.04223 R42 2.50508 -0.00046 0.00049 0.00000 -0.00111 2.50397 R43 2.04076 -0.00020 -0.00041 0.00000 -0.00222 2.03854 R44 4.02773 -0.00322 0.00279 0.00000 -0.00552 4.02222 R45 2.74412 0.00229 -0.00040 0.00000 0.01032 2.75443 R46 1.93009 -0.00117 -0.00128 0.00000 0.00572 1.93580 R47 2.59340 -0.00066 -0.00440 0.00000 0.02137 2.61476 R48 2.91432 -0.00002 0.00310 0.00000 -0.01965 2.89468 R49 2.92793 -0.00002 0.00211 0.00000 0.02157 2.94950 R50 2.07198 -0.00080 -0.00233 0.00000 0.00402 2.07599 R51 2.32824 -0.00025 -0.00002 0.00000 -0.00838 2.31985 R52 2.55190 -0.00024 -0.00122 0.00000 0.00344 2.55534 R53 2.82294 -0.00096 0.00102 0.00000 0.02074 2.84368 R54 2.07252 -0.00026 -0.00130 0.00000 0.00805 2.08057 R55 2.06763 -0.00037 -0.00165 0.00000 -0.00877 2.05886 R56 2.61625 0.00187 0.00149 0.00000 0.01828 2.63453 R57 2.59398 -0.00343 -0.00177 0.00000 0.02971 2.62369 R58 2.55307 0.00202 0.00083 0.00000 -0.01318 2.53989 R59 1.91226 0.00022 0.00038 0.00000 0.00488 1.91715 R60 2.61274 -0.00279 -0.00021 0.00000 0.01217 2.62491 R61 2.03949 0.00035 -0.00044 0.00000 0.00522 2.04471 R62 2.50766 0.00030 0.00033 0.00000 -0.01458 2.49308 R63 2.03985 0.00004 0.00020 0.00000 0.00133 2.04119 R64 4.02794 -0.00273 -0.02293 0.00000 0.00188 4.02982 R65 2.32964 0.00058 -0.00000 0.00000 -0.00735 2.32230 R66 2.87122 -0.00049 -0.00093 0.00000 -0.01931 2.85192 R67 2.06720 -0.00001 -0.00021 0.00000 0.00004 2.06724 R68 2.06609 0.00003 -0.00012 0.00000 0.00236 2.06845 R69 2.07019 -0.00003 -0.00007 0.00000 -0.00071 2.06948 R70 1.91045 -0.00065 -0.00164 0.00000 -0.01247 1.89799 R71 1.91458 -0.00029 -0.00050 0.00000 0.00047 1.91505 R72 2.33416 -0.00266 -0.00200 0.00000 0.01675 2.35091 R73 2.87578 -0.00057 -0.00204 0.00000 0.00153 2.87731 R74 2.06900 -0.00033 -0.00086 0.00000 0.00168 2.07068 R75 2.06609 0.00010 0.00020 0.00000 0.00435 2.07043 R76 2.06891 0.00021 0.00087 0.00000 -0.00147 2.06744 R77 1.92353 -0.00140 -0.00115 0.00000 -0.00362 1.91991 R78 1.90952 0.00097 0.00186 0.00000 0.00725 1.91677 R79 2.32404 0.00110 0.00107 0.00000 0.00057 2.32461 R80 2.86735 -0.00088 -0.00204 0.00000 -0.01702 2.85033 R81 2.06604 0.00016 0.00097 0.00000 0.00159 2.06763 R82 2.06452 0.00055 0.00095 0.00000 0.00702 2.07155 R83 2.07106 -0.00048 -0.00131 0.00000 -0.00359 2.06747 R84 1.90973 0.00010 0.00016 0.00000 -0.00055 1.90917 R85 1.91133 -0.00015 0.00010 0.00000 0.00318 1.91451 R86 2.32877 -0.00101 0.00016 0.00000 0.00679 2.33555 R87 2.87089 -0.00063 -0.00133 0.00000 -0.02510 2.84579 R88 2.07081 0.00047 0.00095 0.00000 -0.00447 2.06634 R89 2.06523 -0.00065 -0.00101 0.00000 -0.00770 2.05752 R90 2.06780 -0.00043 -0.00109 0.00000 0.00378 2.07158 R91 1.90795 0.00010 0.00003 0.00000 -0.00140 1.90655 R92 1.91003 0.00001 0.00019 0.00000 -0.00040 1.90962 A1 2.04375 -0.00119 0.00012 0.00000 0.01788 2.06163 A2 2.13932 0.00044 0.00211 0.00000 -0.00362 2.13570 A3 2.09726 0.00076 -0.00144 0.00000 -0.01257 2.08469 A4 1.84987 0.00502 0.01847 0.00000 0.01974 1.86961 A5 1.94128 0.00052 -0.00090 0.00000 0.01742 1.95870 A6 1.87861 -0.00263 -0.01116 0.00000 -0.01033 1.86828 A7 1.94785 -0.00939 -0.00381 0.00000 -0.03829 1.90956 A8 1.94075 0.00267 -0.00309 0.00000 0.02136 1.96211 A9 1.90411 0.00401 0.00042 0.00000 -0.00788 1.89623 A10 2.08190 0.00128 0.01281 0.00000 -0.04521 2.03670 A11 2.05350 -0.00058 -0.00554 0.00000 0.03854 2.09204 A12 2.14532 -0.00048 -0.00526 0.00000 0.00913 2.15445 A13 1.96977 0.00226 -0.00644 0.00000 -0.04537 1.92440 A14 1.86735 0.00660 0.00162 0.00000 0.04694 1.91429 A15 1.90419 -0.00760 -0.00020 0.00000 -0.00708 1.89711 A16 1.91346 -0.00188 -0.00136 0.00000 -0.00711 1.90635 A17 1.92344 0.00058 0.00605 0.00000 0.02375 1.94719 A18 1.88292 0.00010 0.00043 0.00000 -0.00923 1.87369 A19 1.83747 -0.02752 -0.01025 0.00000 -0.11549 1.72198 A20 2.04016 0.00201 0.00364 0.00000 0.00635 2.04651 A21 2.15204 0.00010 -0.00118 0.00000 -0.01637 2.13568 A22 2.09056 -0.00210 -0.00328 0.00000 0.00123 2.09179 A23 1.97314 -0.00412 -0.02859 0.00000 0.02746 2.00061 A24 1.90069 -0.00179 -0.00177 0.00000 0.05360 1.95429 A25 1.86698 0.00137 -0.00395 0.00000 -0.06061 1.80637 A26 1.95615 0.00380 0.03146 0.00000 -0.10857 1.84758 A27 1.84099 0.00065 -0.00111 0.00000 0.04838 1.88937 A28 1.92295 0.00015 0.00241 0.00000 0.04509 1.96804 A29 2.11236 0.00320 0.00209 0.00000 -0.01783 2.09453 A30 2.02757 -0.00394 -0.00423 0.00000 0.01012 2.03769 A31 2.14325 0.00074 0.00214 0.00000 0.00699 2.15024 A32 1.99400 0.01326 0.00032 0.00000 -0.01229 1.98171 A33 1.87145 -0.00023 0.00114 0.00000 0.04246 1.91390 A34 1.90610 -0.00527 0.00439 0.00000 -0.04578 1.86032 A35 1.89994 -0.00497 0.00882 0.00000 0.00194 1.90187 A36 1.91052 -0.00387 -0.01013 0.00000 0.01181 1.92232 A37 1.87820 0.00055 -0.00461 0.00000 0.00281 1.88100 A38 1.76683 -0.02272 -0.00200 0.00000 -0.02901 1.73782 A39 2.07335 -0.00031 0.00058 0.00000 -0.00427 2.06907 A40 2.09523 0.00179 0.00927 0.00000 0.03340 2.12862 A41 2.08863 -0.00138 -0.00594 0.00000 -0.02003 2.06860 A42 1.96562 -0.00003 0.00443 0.00000 0.00248 1.96810 A43 1.91227 -0.00282 -0.01348 0.00000 -0.00701 1.90526 A44 1.89923 0.00066 0.00064 0.00000 0.00191 1.90115 A45 1.95016 0.00158 -0.00303 0.00000 -0.03282 1.91734 A46 1.82554 -0.00001 0.00534 0.00000 0.01497 1.84051 A47 1.90813 0.00081 0.00735 0.00000 0.02277 1.93090 A48 2.08471 0.00527 0.00516 0.00000 -0.00102 2.08368 A49 2.03901 -0.00440 -0.00540 0.00000 0.00749 2.04650 A50 2.15737 -0.00081 0.00112 0.00000 -0.00548 2.15189 A51 1.99548 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-0.02038 0.00000 -0.04725 -0.02719 D187 1.82822 0.00376 -0.05865 0.00000 -0.11190 1.71632 D188 -2.13285 -0.00508 -0.01076 0.00000 -0.02513 -2.15798 D189 -0.18705 0.00021 -0.02484 0.00000 -0.02573 -0.21278 D190 -1.32113 0.00338 -0.04385 0.00000 -0.07959 -1.40073 D191 1.00098 -0.00546 0.00404 0.00000 0.00718 1.00816 D192 2.94678 -0.00018 -0.01004 0.00000 0.00658 2.95336 D193 -2.37641 0.00137 0.09133 0.00000 0.18426 -2.19214 D194 -0.24934 0.00155 0.09015 0.00000 0.18080 -0.06854 D195 1.86931 0.00111 0.08771 0.00000 0.17604 2.04534 D196 0.83832 -0.00137 0.02940 0.00000 0.05142 0.88974 D197 2.96539 -0.00119 0.02822 0.00000 0.04795 3.01334 D198 -1.19915 -0.00163 0.02578 0.00000 0.04320 -1.15596 D199 -2.23885 0.00046 0.02686 0.00000 0.05449 -2.18436 D200 -0.11356 0.00047 0.02569 0.00000 0.05053 -0.06303 D201 2.01007 0.00015 0.02150 0.00000 0.04210 2.05217 D202 0.93526 -0.00023 0.00355 0.00000 -0.00431 0.93094 D203 3.06055 -0.00021 0.00238 0.00000 -0.00827 3.05228 D204 -1.09901 -0.00053 -0.00181 0.00000 -0.01670 -1.11571 D205 -2.40956 0.00155 0.16074 0.00000 0.33706 -2.07250 D206 -0.28756 0.00213 0.16393 0.00000 0.33976 0.05221 D207 1.82929 0.00157 0.16308 0.00000 0.34101 2.17030 D208 0.82152 -0.00209 0.07480 0.00000 0.15111 0.97263 D209 2.94352 -0.00151 0.07799 0.00000 0.15382 3.09734 D210 -1.22282 -0.00207 0.07714 0.00000 0.15507 -1.06775 D211 -1.85426 0.00087 0.02496 0.00000 0.04966 -1.80460 D212 0.26339 0.00092 0.01904 0.00000 0.04246 0.30586 D213 2.39355 0.00082 0.02113 0.00000 0.04117 2.43472 D214 1.29343 -0.00094 -0.01200 0.00000 -0.01223 1.28120 D215 -2.87210 -0.00089 -0.01791 0.00000 -0.01942 -2.89152 D216 -0.74194 -0.00099 -0.01582 0.00000 -0.02072 -0.76266 Item Value Threshold Converged? Maximum Force 7.136594 0.000450 NO RMS Force 0.602215 0.000300 NO Maximum Displacement 0.903681 0.001800 NO RMS Displacement 0.216450 0.001200 NO Predicted change in Energy=-3.622093D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:41:30 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.3 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.193914 4.937406 0.054385 2 6 0 2.012408 4.836032 -0.816929 3 6 0 1.430242 6.245005 -0.952376 4 8 0 1.160987 6.843169 0.106109 5 6 0 0.959052 3.908876 -0.248004 6 16 0 -0.404295 3.638908 -1.492668 7 1 0 3.142929 5.557257 0.864344 8 1 0 2.354183 4.431408 -1.775418 9 1 0 1.413796 2.944136 0.004086 10 1 0 0.578019 4.338989 0.675213 11 7 0 -0.764912 9.088588 0.061119 12 6 0 -1.363518 8.131311 0.935223 13 6 0 -0.424939 7.543078 1.961733 14 8 0 -0.673674 7.650015 3.139883 15 6 0 -1.938466 6.953069 0.176844 16 16 0 -2.641091 5.615804 1.290130 17 1 0 -0.140850 8.730851 -0.671232 18 1 0 -2.121615 8.704510 1.457202 19 1 0 -2.720330 7.298340 -0.498844 20 1 0 -1.127493 6.548149 -0.431217 21 7 0 -2.599642 -3.836842 1.475717 22 6 0 -2.957876 -2.434558 1.555861 23 6 0 -3.836284 -1.971077 0.366088 24 8 0 -4.554854 -0.981402 0.495989 25 6 0 -1.668150 -1.584015 1.619098 26 6 0 -1.918765 -0.118982 1.764884 27 7 0 -2.344880 0.606780 2.884691 28 6 0 -1.766066 0.816648 0.804833 29 6 0 -2.439283 1.929380 2.534845 30 7 0 -2.086282 2.070356 1.265489 31 1 0 -1.617761 -4.082756 1.373639 32 1 0 -3.564995 -2.276002 2.443031 33 1 0 -1.046246 -1.961539 2.442551 34 1 0 -1.099141 -1.739839 0.699471 35 1 0 -2.538160 0.241307 3.810346 36 1 0 -1.428210 0.669033 -0.211029 37 1 0 -2.749739 2.717519 3.202791 38 7 0 -7.749767 0.543248 -0.022059 39 6 0 -7.957180 0.776300 -1.445861 40 6 0 -8.943640 -0.216529 -2.068427 41 8 0 -9.132825 -0.250095 -3.280911 42 6 0 -6.655463 0.762508 -2.306943 43 6 0 -5.640873 1.815072 -1.950325 44 7 0 -5.676026 3.106420 -2.474535 45 6 0 -4.550552 1.820865 -1.090785 46 6 0 -4.659524 3.807488 -1.943778 47 7 0 -3.953639 3.075045 -1.103685 48 1 0 -7.032140 -0.121237 0.282625 49 1 0 -8.435499 1.762312 -1.522306 50 1 0 -6.173482 -0.223175 -2.215812 51 1 0 -6.970023 0.868968 -3.344600 52 1 0 -6.341262 3.475406 -3.145759 53 1 0 -4.193717 1.022211 -0.453934 54 1 0 -4.467232 4.843062 -2.183221 55 30 0 -2.227241 3.742092 -0.044394 56 6 0 4.326319 4.187418 -0.151836 57 8 0 4.454532 3.431692 -1.112384 58 6 0 5.435873 4.419988 0.844353 59 1 0 6.351246 4.676133 0.302893 60 1 0 5.212296 5.212618 1.565361 61 1 0 5.619203 3.488127 1.389622 62 7 0 1.236011 6.769856 -2.163135 63 1 0 1.415288 6.251382 -3.004449 64 1 0 0.806006 7.682675 -2.257171 65 6 0 -1.113865 10.373608 0.065071 66 8 0 -1.908924 10.887992 0.871886 67 6 0 -0.422359 11.212994 -1.000566 68 1 0 0.075496 12.062413 -0.519618 69 1 0 0.315600 10.650279 -1.582942 70 1 0 -1.178077 11.613685 -1.682669 71 7 0 0.661269 6.862565 1.484358 72 1 0 0.875434 6.805402 0.492858 73 1 0 1.345683 6.507821 2.143573 74 6 0 -3.496153 -4.831006 1.760276 75 8 0 -4.694051 -4.617334 1.940869 76 6 0 -2.908715 -6.219028 1.702216 77 1 0 -3.431617 -6.792262 0.930771 78 1 0 -1.833148 -6.224609 1.490523 79 1 0 -3.085881 -6.717312 2.659968 80 7 0 -3.722126 -2.654820 -0.787335 81 1 0 -3.199409 -3.518090 -0.834441 82 1 0 -4.292330 -2.387744 -1.581022 83 6 0 -8.280015 1.426185 0.901961 84 8 0 -9.036901 2.351122 0.587129 85 6 0 -7.935833 1.144080 2.340631 86 1 0 -8.808761 0.690927 2.818442 87 1 0 -7.081671 0.475851 2.437334 88 1 0 -7.725786 2.088817 2.855494 89 7 0 -9.527569 -1.061505 -1.188904 90 1 0 -9.335955 -1.003549 -0.200060 91 1 0 -10.198030 -1.740129 -1.522254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0670537 0.0284544 0.0228919 Leave Link 202 at Sun Jan 5 00:41:30 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7627.2485720609 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 90 ( 98.90%) GePol: Number of points = 6655 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.86D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 492 GePol: Fraction of low-weight points (<1% of avg) = 7.39% GePol: Cavity surface area = 844.793 Ang**2 GePol: Cavity volume = 959.927 Ang**3 Leave Link 301 at Sun Jan 5 00:41:30 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26962 LenP2D= 82812. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 788 788 788 788 788 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:41:31 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:41:31 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.069164 -0.055043 0.185060 Rot= 0.999967 0.003578 0.006873 0.002342 Ang= 0.93 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.038242 -0.020602 0.019392 Rot= 0.999999 -0.000536 0.000514 0.001265 Ang= -0.17 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 8.81D-02 Max alpha theta= 16.944 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 00:41:32 2025, MaxMem= 4026531840 cpu: 26.0 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 132867075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 6653. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 4475 1590. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 6653. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 6641 6542. E= -3296.39663923619 DIIS: error= 4.68D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3296.39663923619 IErMin= 1 ErrMin= 4.68D-02 ErrMax= 4.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-01 BMatP= 7.36D-01 IDIUse=3 WtCom= 5.32D-01 WtEn= 4.68D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.974 Goal= None Shift= 0.000 GapD= 85.974 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.34D-03 MaxDP=2.91D-01 OVMax= 2.51D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-03 CP: 9.92D-01 E= -3296.79239161540 Delta-E= -0.395752379209 Rises=F Damp=T DIIS: error= 3.20D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3296.79239161540 IErMin= 2 ErrMin= 3.20D-02 ErrMax= 3.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-01 BMatP= 7.36D-01 IDIUse=3 WtCom= 6.80D-01 WtEn= 3.20D-01 Coeff-Com: -0.479D+00 0.148D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.326D+00 0.133D+01 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.27D-03 MaxDP=1.35D-01 DE=-3.96D-01 OVMax= 1.13D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 7.31D-04 CP: 9.85D-01 1.88D+00 E= -3297.16337506650 Delta-E= -0.370983451099 Rises=F Damp=F DIIS: error= 1.00D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3297.16337506650 IErMin= 3 ErrMin= 1.00D-02 ErrMax= 1.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-02 BMatP= 1.88D-01 IDIUse=3 WtCom= 9.00D-01 WtEn= 1.00D-01 Coeff-Com: -0.354D+00 0.733D+00 0.621D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.319D+00 0.660D+00 0.659D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.17D-04 MaxDP=6.71D-02 DE=-3.71D-01 OVMax= 6.91D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.38D-04 CP: 9.84D-01 1.92D+00 5.34D-01 E= -3297.20902602618 Delta-E= -0.045650959682 Rises=F Damp=F DIIS: error= 3.31D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3297.20902602618 IErMin= 4 ErrMin= 3.31D-03 ErrMax= 3.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-02 BMatP= 7.24D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.31D-02 Coeff-Com: -0.107D+00 0.206D+00 0.345D+00 0.556D+00 Coeff-En: 0.000D+00 0.000D+00 0.133D+00 0.867D+00 Coeff: -0.104D+00 0.200D+00 0.338D+00 0.566D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=2.57D-02 DE=-4.57D-02 OVMax= 4.11D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.56D-04 CP: 9.85D-01 1.92D+00 6.78D-01 7.30D-01 E= -3297.21623494624 Delta-E= -0.007208920060 Rises=F Damp=F DIIS: error= 1.47D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3297.21623494624 IErMin= 5 ErrMin= 1.47D-03 ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-03 BMatP= 1.10D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: -0.297D-01 0.496D-01 0.162D+00 0.390D+00 0.427D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.148D+00 0.852D+00 Coeff: -0.292D-01 0.488D-01 0.160D+00 0.387D+00 0.434D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=1.09D-02 DE=-7.21D-03 OVMax= 3.37D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 4.45D-05 CP: 9.85D-01 1.92D+00 6.59D-01 7.75D-01 3.59D-01 E= -3297.21787177731 Delta-E= -0.001636831070 Rises=F Damp=F DIIS: error= 6.62D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3297.21787177731 IErMin= 6 ErrMin= 6.62D-04 ErrMax= 6.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 2.12D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.62D-03 Coeff-Com: -0.763D-02 0.107D-01 0.748D-01 0.212D+00 0.293D+00 0.418D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.513D-01 0.949D+00 Coeff: -0.758D-02 0.107D-01 0.743D-01 0.210D+00 0.291D+00 0.421D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=3.44D-03 DE=-1.64D-03 OVMax= 8.64D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 9.85D-01 1.92D+00 6.65D-01 8.09D-01 5.11D-01 CP: 6.25D-01 E= -3297.21803748187 Delta-E= -0.000165704563 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3297.21803748187 IErMin= 7 ErrMin= 1.77D-04 ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 2.18D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: 0.177D-02-0.432D-02 0.116D-01 0.475D-01 0.897D-01 0.274D+00 Coeff-Com: 0.580D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.103D+00 Coeff-En: 0.897D+00 Coeff: 0.177D-02-0.431D-02 0.116D-01 0.474D-01 0.896D-01 0.273D+00 Coeff: 0.581D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.27D-06 MaxDP=7.58D-04 DE=-1.66D-04 OVMax= 1.94D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.19D-06 CP: 9.85D-01 1.92D+00 6.66D-01 8.12D-01 4.88D-01 CP: 7.21D-01 7.94D-01 E= -3297.21805589909 Delta-E= -0.000018417217 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3297.21805589909 IErMin= 8 ErrMin= 4.48D-05 ErrMax= 4.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 2.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.333D-02 0.309D-03 0.955D-02 0.255D-01 0.116D+00 Coeff-Com: 0.314D+00 0.537D+00 Coeff: 0.164D-02-0.333D-02 0.309D-03 0.955D-02 0.255D-01 0.116D+00 Coeff: 0.314D+00 0.537D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=2.35D-04 DE=-1.84D-05 OVMax= 5.05D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 9.85D-01 1.92D+00 6.66D-01 8.14D-01 4.89D-01 CP: 7.41D-01 8.72D-01 8.93D-01 E= -3297.21805752411 Delta-E= -0.000001625018 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3297.21805752411 IErMin= 9 ErrMin= 1.96D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-03-0.101D-02-0.157D-02-0.175D-02-0.184D-03 0.123D-01 Coeff-Com: 0.567D-01 0.303D+00 0.632D+00 Coeff: 0.538D-03-0.101D-02-0.157D-02-0.175D-02-0.184D-03 0.123D-01 Coeff: 0.567D-01 0.303D+00 0.632D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=2.02D-04 DE=-1.63D-06 OVMax= 7.77D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 9.85D-01 1.92D+00 6.66D-01 8.16D-01 4.84D-01 CP: 7.72D-01 9.12D-01 1.04D+00 9.92D-01 E= -3297.21805790095 Delta-E= -0.000000376840 Rises=F Damp=F DIIS: error= 8.49D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3297.21805790095 IErMin=10 ErrMin= 8.49D-06 ErrMax= 8.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-08 BMatP= 3.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-03-0.228D-03-0.705D-03-0.111D-02-0.130D-02-0.976D-02 Coeff-Com: -0.113D-01 0.974D-01 0.373D+00 0.554D+00 Coeff: 0.127D-03-0.228D-03-0.705D-03-0.111D-02-0.130D-02-0.976D-02 Coeff: -0.113D-01 0.974D-01 0.373D+00 0.554D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=9.54D-05 DE=-3.77D-07 OVMax= 3.72D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.72D-07 CP: 9.85D-01 1.92D+00 6.66D-01 8.17D-01 4.82D-01 CP: 7.84D-01 9.36D-01 1.11D+00 1.16D+00 1.22D+00 E= -3297.21805798742 Delta-E= -0.000000086473 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3297.21805798742 IErMin=11 ErrMin= 6.61D-06 ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 6.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-04 0.749D-04 0.361D-04 0.204D-03 0.337D-03-0.140D-01 Coeff-Com: -0.290D-01-0.246D-01 0.102D+00 0.306D+00 0.660D+00 Coeff: -0.372D-04 0.749D-04 0.361D-04 0.204D-03 0.337D-03-0.140D-01 Coeff: -0.290D-01-0.246D-01 0.102D+00 0.306D+00 0.660D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.89D-07 MaxDP=9.37D-05 DE=-8.65D-08 OVMax= 3.66D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 9.85D-01 1.92D+00 6.66D-01 8.18D-01 4.80D-01 CP: 7.94D-01 9.56D-01 1.18D+00 1.31D+00 1.60D+00 CP: 1.47D+00 E= -3297.21805802942 Delta-E= -0.000000042000 Rises=F Damp=F DIIS: error= 5.45D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3297.21805802942 IErMin=12 ErrMin= 5.45D-06 ErrMax= 5.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 2.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-04 0.383D-04 0.204D-03 0.644D-03 0.144D-02-0.830D-02 Coeff-Com: -0.155D-01-0.353D-01 0.102D-02 0.216D-01 0.279D+00 0.755D+00 Coeff: -0.207D-04 0.383D-04 0.204D-03 0.644D-03 0.144D-02-0.830D-02 Coeff: -0.155D-01-0.353D-01 0.102D-02 0.216D-01 0.279D+00 0.755D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.34D-07 MaxDP=6.97D-05 DE=-4.20D-08 OVMax= 2.72D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 9.65D-08 CP: 9.85D-01 1.92D+00 6.66D-01 8.18D-01 4.79D-01 CP: 8.02D-01 9.71D-01 1.21D+00 1.42D+00 1.90D+00 CP: 1.98D+00 1.51D+00 E= -3297.21805805011 Delta-E= -0.000000020693 Rises=F Damp=F DIIS: error= 3.62D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3297.21805805011 IErMin=13 ErrMin= 3.62D-06 ErrMax= 3.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04-0.458D-04 0.101D-03 0.443D-03 0.136D-02-0.131D-02 Coeff-Com: 0.136D-02-0.749D-02-0.110D-01-0.110D+00-0.152D+00 0.255D+00 Coeff-Com: 0.102D+01 Coeff: 0.221D-04-0.458D-04 0.101D-03 0.443D-03 0.136D-02-0.131D-02 Coeff: 0.136D-02-0.749D-02-0.110D-01-0.110D+00-0.152D+00 0.255D+00 Coeff: 0.102D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.74D-07 MaxDP=7.39D-05 DE=-2.07D-08 OVMax= 2.88D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 5.85D-08 CP: 9.85D-01 1.92D+00 6.67D-01 8.19D-01 4.77D-01 CP: 8.09D-01 9.87D-01 1.26D+00 1.53D+00 2.22D+00 CP: 2.58D+00 2.24D+00 1.56D+00 E= -3297.21805806330 Delta-E= -0.000000013182 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3297.21805806330 IErMin=14 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 5.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-04-0.405D-04-0.774D-05 0.783D-04 0.496D-03 0.108D-02 Coeff-Com: 0.517D-02 0.764D-02 0.135D-02-0.690D-01-0.191D+00-0.249D+00 Coeff-Com: 0.672D+00 0.821D+00 Coeff: 0.206D-04-0.405D-04-0.774D-05 0.783D-04 0.496D-03 0.108D-02 Coeff: 0.517D-02 0.764D-02 0.135D-02-0.690D-01-0.191D+00-0.249D+00 Coeff: 0.672D+00 0.821D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.17D-07 MaxDP=4.88D-05 DE=-1.32D-08 OVMax= 1.91D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 2.80D-08 CP: 9.85D-01 1.92D+00 6.67D-01 8.19D-01 4.76D-01 CP: 8.14D-01 9.96D-01 1.28D+00 1.61D+00 2.44D+00 CP: 2.99D+00 2.77D+00 2.18D+00 1.09D+00 E= -3297.21805806741 Delta-E= -0.000000004109 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3297.21805806741 IErMin=15 ErrMin= 3.45D-07 ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.751D-05-0.147D-04-0.256D-04-0.348D-04 0.603D-04 0.638D-03 Coeff-Com: 0.254D-02 0.629D-02 0.605D-02-0.142D-01-0.764D-01-0.229D+00 Coeff-Com: 0.206D+00 0.503D+00 0.595D+00 Coeff: 0.751D-05-0.147D-04-0.256D-04-0.348D-04 0.603D-04 0.638D-03 Coeff: 0.254D-02 0.629D-02 0.605D-02-0.142D-01-0.764D-01-0.229D+00 Coeff: 0.206D+00 0.503D+00 0.595D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=1.20D-05 DE=-4.11D-09 OVMax= 4.74D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 4.48D-08 CP: 9.85D-01 1.92D+00 6.67D-01 8.19D-01 4.75D-01 CP: 8.15D-01 9.99D-01 1.29D+00 1.62D+00 2.49D+00 CP: 3.00D+00 2.91D+00 2.37D+00 1.24D+00 8.82D-01 E= -3297.21805806713 Delta-E= 0.000000000273 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3297.21805806741 IErMin=16 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.885D-06-0.185D-05-0.107D-04-0.226D-04-0.174D-04 0.749D-04 Coeff-Com: 0.495D-03 0.197D-02 0.341D-02 0.319D-02-0.948D-02-0.832D-01 Coeff-Com: 0.192D-01 0.144D+00 0.300D+00 0.620D+00 Coeff: 0.885D-06-0.185D-05-0.107D-04-0.226D-04-0.174D-04 0.749D-04 Coeff: 0.495D-03 0.197D-02 0.341D-02 0.319D-02-0.948D-02-0.832D-01 Coeff: 0.192D-01 0.144D+00 0.300D+00 0.620D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=9.76D-07 DE= 2.73D-10 OVMax= 4.12D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 5.02D-09 CP: 9.85D-01 1.92D+00 6.67D-01 8.19D-01 4.75D-01 CP: 8.15D-01 9.99D-01 1.29D+00 1.62D+00 2.50D+00 CP: 3.00D+00 2.92D+00 2.40D+00 1.29D+00 9.44D-01 CP: 1.09D+00 E= -3297.21805806716 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 5.45D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -3297.21805806741 IErMin=17 ErrMin= 5.45D-08 ErrMax= 5.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-12 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-06 0.128D-05-0.327D-05-0.116D-04-0.259D-04-0.333D-04 Coeff-Com: -0.247D-04 0.317D-03 0.108D-02 0.416D-02 0.572D-02-0.204D-01 Coeff-Com: -0.248D-01 0.109D-01 0.934D-01 0.378D+00 0.552D+00 Coeff: -0.661D-06 0.128D-05-0.327D-05-0.116D-04-0.259D-04-0.333D-04 Coeff: -0.247D-04 0.317D-03 0.108D-02 0.416D-02 0.572D-02-0.204D-01 Coeff: -0.248D-01 0.109D-01 0.934D-01 0.378D+00 0.552D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=1.37D-06 DE=-2.36D-11 OVMax= 5.49D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.82D-09 CP: 9.85D-01 1.92D+00 6.67D-01 8.19D-01 4.75D-01 CP: 8.15D-01 9.99D-01 1.29D+00 1.62D+00 2.50D+00 CP: 3.00D+00 2.94D+00 2.42D+00 1.31D+00 9.86D-01 CP: 1.23D+00 8.90D-01 E= -3297.21805806694 Delta-E= 0.000000000222 Rises=F Damp=F DIIS: error= 1.13D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=15 EnMin= -3297.21805806741 IErMin=18 ErrMin= 1.13D-08 ErrMax= 1.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-13 BMatP= 3.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-06 0.672D-06-0.173D-06-0.218D-05-0.715D-05-0.383D-04 Coeff-Com: -0.761D-04-0.121D-03 0.139D-03 0.156D-02 0.408D-02 0.665D-03 Coeff-Com: -0.128D-01-0.115D-01 0.644D-02 0.978D-01 0.253D+00 0.661D+00 Coeff: -0.346D-06 0.672D-06-0.173D-06-0.218D-05-0.715D-05-0.383D-04 Coeff: -0.761D-04-0.121D-03 0.139D-03 0.156D-02 0.408D-02 0.665D-03 Coeff: -0.128D-01-0.115D-01 0.644D-02 0.978D-01 0.253D+00 0.661D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.96D-10 MaxDP=7.26D-08 DE= 2.22D-10 OVMax= 2.45D-07 Error on total polarization charges = 0.01341 SCF Done: E(RB3LYP) = -3297.21805807 A.U. after 18 cycles NFock= 18 Conv=0.10D-08 -V/T= 2.0265 KE= 3.212203800449D+03 PE=-2.302428261304D+04 EE= 8.887612182464D+03 Leave Link 502 at Sun Jan 5 00:43:30 2025, MaxMem= 4026531840 cpu: 2721.4 elap: 118.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:43:30 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= 42778 NPrTT= 267116 LenC2= 26962 LenP2D= 82812. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 307 Leave Link 701 at Sun Jan 5 00:43:33 2025, MaxMem= 4026531840 cpu: 69.7 elap: 2.9 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:43:33 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:43:46 2025, MaxMem= 4026531840 cpu: 305.4 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.56489531D+00-9.33896381D+00-3.35542006D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001851512 0.001087981 0.001683874 2 6 0.015804702 0.008025825 -0.004228566 3 6 0.020289204 -0.044620088 -0.078535612 4 8 2.434981917 0.345338305 -3.521045605 5 6 -0.009919950 -0.010293043 -0.000033439 6 16 0.001148748 0.000334193 0.005015904 7 1 0.001221848 -0.007045226 -0.006137235 8 1 0.001231374 0.004399632 0.000801283 9 1 0.002071182 0.002542370 -0.001964282 10 1 -0.004302200 0.000870751 0.003423603 11 7 0.015499893 -0.020314863 -0.020502500 12 6 -0.009486671 -0.010592878 0.011544623 13 6 0.067492253 -0.040808552 0.004375595 14 8 -0.031703816 0.031291635 0.074117799 15 6 -0.011032914 -0.006109048 -0.007320713 16 16 -0.000550094 0.001696496 -0.011210849 17 1 -0.008193833 0.010772188 0.012554409 18 1 -0.005053643 -0.003468914 0.005788724 19 1 -0.003207406 -0.000029832 -0.003288343 20 1 -0.005669137 -0.006117922 -0.001361375 21 7 0.004365075 -0.000629169 0.002990011 22 6 -0.001801007 -0.002292108 -0.010193061 23 6 0.000460723 -0.003073031 0.004087500 24 8 -0.007603151 0.005599643 0.001431916 25 6 -0.002463102 -0.000685509 0.011635268 26 6 0.000176940 0.001480326 0.014209620 27 7 0.000023897 0.002809495 -0.003439587 28 6 0.006328844 0.010795985 -0.018727053 29 6 0.003593465 -0.019952590 -0.002461325 30 7 -0.002157822 0.007296469 0.000843259 31 1 -0.004999030 0.001647135 0.001228900 32 1 -0.002598081 0.001807567 0.003806593 33 1 -0.001547059 0.000325258 0.000176477 34 1 0.000881645 0.001266493 -0.001297864 35 1 0.000109644 -0.000345633 -0.001635810 36 1 -0.000458274 0.000564748 -0.000241968 37 1 -0.000147699 -0.000636682 0.001213177 38 7 0.003692510 0.009349758 0.003235478 39 6 0.003443456 0.002453817 -0.002319591 40 6 0.001995616 -0.009176474 0.006205703 41 8 -0.003551708 0.001629657 -0.005597972 42 6 0.006021313 -0.000011850 0.010046846 43 6 0.004272926 0.002939382 0.005206911 44 7 -0.002313122 -0.006971535 0.001158529 45 6 -0.009656205 0.001545395 -0.006509809 46 6 0.001532797 0.012303052 -0.003211707 47 7 0.000369429 -0.008037730 0.003188969 48 1 -0.003837070 0.006067552 -0.004112476 49 1 0.002258643 -0.001493043 0.000847907 50 1 -0.002159896 0.002810160 0.000342782 51 1 -0.000350549 -0.000126342 -0.002011459 52 1 0.000680125 -0.002463102 0.001452669 53 1 -0.001078264 0.000602938 -0.002477292 54 1 0.000123251 -0.000004875 -0.000554817 55 30 -0.005964865 0.000011739 0.002899036 56 6 -0.002675923 0.010626485 -0.004878728 57 8 -0.002984850 -0.003522805 -0.000029498 58 6 0.001258848 -0.000490208 0.005122905 59 1 -0.000132548 -0.000321239 -0.000151061 60 1 0.000652242 -0.000985602 -0.000319296 61 1 0.000956931 0.000215147 0.000400840 62 7 -0.002171687 -0.001620636 0.024799225 63 1 0.000863899 -0.005462951 -0.008112186 64 1 0.002274382 -0.000031417 -0.003621443 65 6 -0.002889238 0.033505585 -0.001012494 66 8 0.005573602 -0.007258550 -0.006726989 67 6 -0.000170649 0.001434890 0.000392406 68 1 -0.000516050 -0.000579576 -0.000628075 69 1 -0.000814517 0.001914498 0.000485390 70 1 -0.000210520 0.000801078 -0.000599380 71 7 -0.272913814 0.048283242 0.658144743 72 1 -2.181138059 -0.333128657 2.847940992 73 1 -0.009782172 -0.000600351 0.022815938 74 6 0.001085988 -0.000483553 -0.012115995 75 8 0.002230317 0.003493167 0.004615820 76 6 0.001758940 -0.005088149 0.003631543 77 1 0.000155227 -0.000299910 -0.000186258 78 1 -0.002339248 -0.001087208 0.000465225 79 1 0.000340394 -0.001366285 0.000222693 80 7 0.001822300 -0.002147833 -0.001428856 81 1 0.000253645 0.000065507 -0.000366472 82 1 0.001006858 -0.000636198 0.001500692 83 6 -0.002569008 0.001946144 -0.006155115 84 8 0.006241113 -0.007127817 -0.000828707 85 6 0.001720526 0.002083249 0.002036914 86 1 -0.000229384 -0.001333573 0.001961072 87 1 0.001885569 -0.002227255 0.002603105 88 1 -0.000313173 -0.001827949 -0.001174335 89 7 -0.003999012 -0.001048696 -0.003371806 90 1 -0.000303265 0.000044473 -0.000255031 91 1 -0.000341002 -0.000102950 -0.000270835 ------------------------------------------------------------------- Cartesian Forces: Max 3.521045605 RMS 0.342189323 Leave Link 716 at Sun Jan 5 00:43:46 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 21.255501783 RMS 1.929418154 Search for a local minimum. Step number 59 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19294D+01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 50 51 52 53 54 55 58 59 56 ITU= 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 ITU= -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.47320. Iteration 1 RMS(Cart)= 0.24148276 RMS(Int)= 0.00330080 Iteration 2 RMS(Cart)= 0.01935097 RMS(Int)= 0.00009523 Iteration 3 RMS(Cart)= 0.00006200 RMS(Int)= 0.00009426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009426 ITry= 1 IFail=0 DXMaxC= 1.06D+00 DCOld= 1.00D+10 DXMaxT= 2.35D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78080 -0.00542 -0.01226 0.00000 -0.01226 2.76854 R2 1.92979 -0.00920 -0.00867 0.00000 -0.00867 1.92112 R3 2.59612 -0.00545 -0.01006 0.00000 -0.01006 2.58606 R4 2.89225 -0.34660 0.00128 0.00000 0.00128 2.89353 R5 2.86146 3.25559 0.02783 0.00000 0.02783 2.88928 R6 2.06943 -0.00194 -0.00248 0.00000 -0.00248 2.06695 R7 2.35321 -3.35352 -0.00061 0.00000 -0.00061 2.35260 R8 2.52059 -0.01481 0.00475 0.00000 0.00475 2.52534 R9 3.52564 -0.55777 -0.01311 0.00000 -0.01311 3.51253 R10 2.07101 -0.00183 -0.00195 0.00000 -0.00195 2.06906 R11 2.05495 0.00476 0.00542 0.00000 0.00542 2.06038 R12 4.40403 4.13958 0.00679 0.00000 0.00679 4.41082 R13 2.69825 0.02686 0.03074 0.00000 0.03074 2.72899 R14 1.93986 -0.01769 -0.00836 0.00000 -0.00836 1.93150 R15 2.51629 0.02850 0.02639 0.00000 0.02639 2.54268 R16 2.85385 1.05791 0.03038 0.00000 0.03038 2.88422 R17 2.86215 0.65826 0.02431 0.00000 0.02431 2.88646 R18 2.04905 0.00449 0.00547 0.00000 0.00547 2.05452 R19 2.28441 0.08153 0.02011 0.00000 0.02011 2.30453 R20 2.58474 -3.04624 -0.01047 0.00000 -0.01047 2.57427 R21 3.54613 -3.26730 -0.02287 0.00000 -0.02287 3.52326 R22 2.05891 0.00433 0.00477 0.00000 0.00477 2.06368 R23 2.06264 -0.00119 0.00019 0.00000 0.00019 2.06283 R24 4.41688 2.24195 -0.00635 0.00000 -0.00635 4.41052 R25 2.73923 0.00429 0.00457 0.00000 0.00457 2.74379 R26 1.92250 -0.00535 -0.00509 0.00000 -0.00509 1.91741 R27 2.58628 0.00070 0.00043 0.00000 0.00043 2.58671 R28 2.92876 -0.00175 -0.00809 0.00000 -0.00809 2.92066 R29 2.92194 0.00739 0.00704 0.00000 0.00704 2.92898 R30 2.05347 0.00482 0.00671 0.00000 0.00671 2.06018 R31 2.32419 0.00910 0.00674 0.00000 0.00674 2.33093 R32 2.54301 0.00190 -0.00158 0.00000 -0.00158 2.54143 R33 2.82221 0.00103 0.00063 0.00000 0.00063 2.82284 R34 2.07643 -0.00086 -0.00153 0.00000 -0.00153 2.07491 R35 2.06471 0.00137 0.00237 0.00000 0.00237 2.06708 R36 2.64715 -0.01346 -0.01390 0.00000 -0.01388 2.63327 R37 2.54967 0.02344 0.02008 0.00000 0.02007 2.56974 R38 2.59146 -0.01469 -0.01825 0.00000 -0.01823 2.57322 R39 1.91578 -0.00139 -0.00136 0.00000 -0.00136 1.91442 R40 2.59555 0.00416 0.00766 0.00000 0.00763 2.60319 R41 2.04223 0.00001 -0.00047 0.00000 -0.00047 2.04176 R42 2.50397 0.00120 0.00077 0.00000 0.00077 2.50474 R43 2.03854 0.00033 0.00084 0.00000 0.00084 2.03938 R44 4.02222 0.00107 0.00406 0.00000 0.00406 4.02628 R45 2.75443 -0.00256 -0.00509 0.00000 -0.00509 2.74934 R46 1.93580 -0.00785 -0.00337 0.00000 -0.00337 1.93243 R47 2.61476 -0.00905 -0.01239 0.00000 -0.01239 2.60237 R48 2.89468 0.01094 0.01090 0.00000 0.01090 2.90558 R49 2.94950 -0.00908 -0.00911 0.00000 -0.00911 2.94039 R50 2.07599 -0.00238 -0.00311 0.00000 -0.00311 2.07289 R51 2.31985 0.00603 0.00395 0.00000 0.00395 2.32381 R52 2.55534 0.00015 -0.00226 0.00000 -0.00226 2.55308 R53 2.84368 -0.00809 -0.00929 0.00000 -0.00929 2.83440 R54 2.08057 -0.00344 -0.00449 0.00000 -0.00449 2.07609 R55 2.05886 0.00201 0.00329 0.00000 0.00329 2.06215 R56 2.63453 -0.00382 -0.00788 0.00000 -0.00787 2.62666 R57 2.62369 -0.01737 -0.01498 0.00000 -0.01498 2.60871 R58 2.53989 0.00547 0.00667 0.00000 0.00667 2.54655 R59 1.91715 -0.00230 -0.00211 0.00000 -0.00211 1.91503 R60 2.62491 -0.00546 -0.00587 0.00000 -0.00587 2.61904 R61 2.04471 -0.00226 -0.00270 0.00000 -0.00270 2.04201 R62 2.49308 0.00629 0.00707 0.00000 0.00707 2.50015 R63 2.04119 0.00014 -0.00053 0.00000 -0.00053 2.04066 R64 4.02982 -0.00314 -0.01279 0.00000 -0.01279 4.01703 R65 2.32230 0.00188 0.00347 0.00000 0.00347 2.32577 R66 2.85192 0.00511 0.00866 0.00000 0.00866 2.86057 R67 2.06724 -0.00011 -0.00013 0.00000 -0.00013 2.06711 R68 2.06845 -0.00106 -0.00118 0.00000 -0.00118 2.06727 R69 2.06948 0.00018 0.00030 0.00000 0.00030 2.06978 R70 1.89799 0.00977 0.00505 0.00000 0.00505 1.90304 R71 1.91505 -0.00066 -0.00048 0.00000 -0.00048 1.91457 R72 2.35091 -0.01092 -0.00896 0.00000 -0.00896 2.34195 R73 2.87731 0.00142 -0.00178 0.00000 -0.00178 2.87553 R74 2.07068 -0.00096 -0.00124 0.00000 -0.00124 2.06944 R75 2.07043 -0.00179 -0.00195 0.00000 -0.00195 2.06848 R76 2.06744 0.00081 0.00115 0.00000 0.00115 2.06859 R77 1.91991 -3.22037 0.00111 0.00000 0.00111 1.92103 R78 1.91677 0.00844 -0.00247 0.00000 -0.00247 1.91431 R79 2.32461 -0.00089 0.00028 0.00000 0.00028 2.32490 R80 2.85033 0.00703 0.00699 0.00000 0.00699 2.85732 R81 2.06763 0.00022 -0.00025 0.00000 -0.00025 2.06738 R82 2.07155 -0.00238 -0.00283 0.00000 -0.00283 2.06872 R83 2.06747 0.00076 0.00102 0.00000 0.00102 2.06849 R84 1.90917 0.00009 0.00034 0.00000 0.00034 1.90952 R85 1.91451 -0.00191 -0.00145 0.00000 -0.00145 1.91306 R86 2.33555 -0.00894 -0.00313 0.00000 -0.00313 2.33242 R87 2.84579 0.00650 0.01119 0.00000 0.01119 2.85698 R88 2.06634 0.00159 0.00261 0.00000 0.00261 2.06895 R89 2.05752 0.00308 0.00312 0.00000 0.00312 2.06064 R90 2.07158 -0.00219 -0.00236 0.00000 -0.00236 2.06923 R91 1.90655 -0.00031 0.00068 0.00000 0.00068 1.90723 R92 1.90962 0.00038 0.00029 0.00000 0.00029 1.90991 A1 2.06163 0.00272 -0.00840 0.00000 -0.00839 2.05324 A2 2.13570 -0.00278 0.00281 0.00000 0.00282 2.13851 A3 2.08469 0.00004 0.00520 0.00000 0.00521 2.08990 A4 1.86961 -1.49349 0.00024 0.00000 0.00022 1.86983 A5 1.95870 -1.26081 -0.00871 0.00000 -0.00870 1.95000 A6 1.86828 1.35466 -0.00090 0.00000 -0.00089 1.86740 A7 1.90956 6.04517 0.01614 0.00000 0.01613 1.92569 A8 1.96211 -2.46845 -0.01171 0.00000 -0.01166 1.95044 A9 1.89623 -2.35376 0.00395 0.00000 0.00393 1.90016 A10 2.03670 2.12740 0.02804 0.00000 0.02806 2.06476 A11 2.09204 -1.06834 -0.02111 0.00000 -0.02109 2.07095 A12 2.15445 -1.05882 -0.00705 0.00000 -0.00703 2.14742 A13 1.92440 -5.02690 0.01813 0.00000 0.01811 1.94251 A14 1.91429 -3.67401 -0.02137 0.00000 -0.02140 1.89290 A15 1.89711 6.10030 0.00325 0.00000 0.00328 1.90039 A16 1.90635 2.71576 0.00266 0.00000 0.00254 1.90889 A17 1.94719 0.42033 -0.00810 0.00000 -0.00802 1.93917 A18 1.87369 -0.50137 0.00459 0.00000 0.00461 1.87830 A19 1.72198 21.25550 0.04933 0.00000 0.04933 1.77131 A20 2.04651 0.00245 -0.00112 0.00000 -0.00082 2.04569 A21 2.13568 0.00436 0.00713 0.00000 0.00743 2.14311 A22 2.09179 -0.00660 -0.00228 0.00000 -0.00198 2.08981 A23 2.00061 2.22865 -0.02783 0.00000 -0.02813 1.97248 A24 1.95429 -1.44952 -0.02628 0.00000 -0.02656 1.92773 A25 1.80637 0.41406 0.02663 0.00000 0.02713 1.83350 A26 1.84758 0.82621 0.06770 0.00000 0.06751 1.91509 A27 1.88937 -2.43788 -0.02347 0.00000 -0.02371 1.86567 A28 1.96804 0.36405 -0.02008 0.00000 -0.02033 1.94771 A29 2.09453 -1.62214 0.00952 0.00000 0.00959 2.10412 A30 2.03769 3.24973 -0.00698 0.00000 -0.00691 2.03078 A31 2.15024 -1.64962 -0.00220 0.00000 -0.00212 2.14812 A32 1.98171 -5.96806 0.00598 0.00000 0.00605 1.98776 A33 1.91390 -0.74089 -0.01950 0.00000 -0.01957 1.89433 A34 1.86032 3.75377 0.02394 0.00000 0.02392 1.88424 A35 1.90187 4.38731 0.00366 0.00000 0.00367 1.90554 A36 1.92232 -0.71381 -0.01084 0.00000 -0.01067 1.91166 A37 1.88100 -0.58005 -0.00372 0.00000 -0.00386 1.87714 A38 1.73782 10.64238 0.01269 0.00000 0.01269 1.75051 A39 2.06907 0.00111 0.00233 0.00000 0.00235 2.07142 A40 2.12862 -0.00270 -0.01099 0.00000 -0.01096 2.11766 A41 2.06860 0.00151 0.00639 0.00000 0.00642 2.07502 A42 1.96810 -0.00140 0.00113 0.00000 0.00115 1.96924 A43 1.90526 -0.00460 -0.00368 0.00000 -0.00362 1.90164 A44 1.90115 0.00182 -0.00057 0.00000 -0.00055 1.90060 A45 1.91734 0.00823 0.01396 0.00000 0.01395 1.93129 A46 1.84051 -0.00287 -0.00432 0.00000 -0.00435 1.83616 A47 1.93090 -0.00113 -0.00696 0.00000 -0.00697 1.92393 A48 2.08368 0.00366 0.00316 0.00000 0.00316 2.08685 A49 2.04650 -0.00620 -0.00635 0.00000 -0.00635 2.04015 A50 2.15189 0.00257 0.00317 0.00000 0.00317 2.15506 A51 1.98628 0.01026 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0.00000 0.00681 3.12917 D185 3.13433 0.00041 0.00568 0.00000 0.00569 3.14002 D186 -0.02719 -0.00021 0.01178 0.00000 0.01173 -0.01547 D187 1.71632 -3.01061 0.02252 0.00000 0.02265 1.73897 D188 -2.15798 3.69040 0.00631 0.00000 0.00617 -2.15181 D189 -0.21278 -0.68850 -0.00071 0.00000 -0.00069 -0.21347 D190 -1.40073 -3.00999 0.01491 0.00000 0.01503 -1.38570 D191 1.00816 3.69102 -0.00130 0.00000 -0.00145 1.00671 D192 2.95336 -0.68789 -0.00832 0.00000 -0.00831 2.94505 D193 -2.19214 -0.00133 -0.03980 0.00000 -0.03980 -2.23194 D194 -0.06854 -0.00140 -0.03877 0.00000 -0.03877 -0.10732 D195 2.04534 -0.00094 -0.03779 0.00000 -0.03779 2.00756 D196 0.88974 0.00126 -0.00908 0.00000 -0.00907 0.88067 D197 3.01334 0.00119 -0.00805 0.00000 -0.00805 3.00530 D198 -1.15596 0.00165 -0.00706 0.00000 -0.00706 -1.16302 D199 -2.18436 -0.00062 -0.01185 0.00000 -0.01181 -2.19617 D200 -0.06303 -0.00060 -0.01058 0.00000 -0.01054 -0.07357 D201 2.05217 -0.00005 -0.00876 0.00000 -0.00873 2.04345 D202 0.93094 0.00019 0.00388 0.00000 0.00384 0.93479 D203 3.05228 0.00020 0.00515 0.00000 0.00511 3.05739 D204 -1.11571 0.00075 0.00696 0.00000 0.00693 -1.10878 D205 -2.07250 -0.00156 -0.07608 0.00000 -0.07601 -2.14851 D206 0.05221 -0.00187 -0.07571 0.00000 -0.07564 -0.02343 D207 2.17030 -0.00143 -0.07674 0.00000 -0.07667 2.09363 D208 0.97263 0.00182 -0.03269 0.00000 -0.03277 0.93987 D209 3.09734 0.00151 -0.03232 0.00000 -0.03239 3.06495 D210 -1.06775 0.00195 -0.03335 0.00000 -0.03342 -1.10118 D211 -1.80460 -0.00037 -0.01055 0.00000 -0.01053 -1.81513 D212 0.30586 -0.00021 -0.01021 0.00000 -0.01021 0.29564 D213 2.43472 -0.00019 -0.00852 0.00000 -0.00851 2.42621 D214 1.28120 0.00011 -0.00044 0.00000 -0.00044 1.28077 D215 -2.89152 0.00026 -0.00010 0.00000 -0.00012 -2.89164 D216 -0.76266 0.00028 0.00159 0.00000 0.00158 -0.76107 Item Value Threshold Converged? Maximum Force ******** 0.000450 NO RMS Force 1.929418 0.000300 NO Maximum Displacement 1.059245 0.001800 NO RMS Displacement 0.253656 0.001200 NO Predicted change in Energy=-2.124975D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:43:46 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.194731 5.002380 -0.249228 2 6 0 1.988363 4.950043 -1.078868 3 6 0 1.460937 6.382509 -1.198868 4 8 0 1.257863 7.026298 -0.152835 5 6 0 0.921324 4.040310 -0.469378 6 16 0 -0.511028 3.807504 -1.630897 7 1 0 3.189339 5.628051 0.552023 8 1 0 2.285804 4.544893 -2.050333 9 1 0 1.376432 3.067929 -0.254544 10 1 0 0.592801 4.467550 0.478409 11 7 0 -0.700656 9.082245 0.375911 12 6 0 -1.408548 8.104494 1.168613 13 6 0 -0.548330 7.495215 2.272373 14 8 0 -0.894008 7.568512 3.439558 15 6 0 -1.964478 6.995859 0.277003 16 16 0 -2.820914 5.630842 1.214736 17 1 0 -0.020109 8.731012 -0.300986 18 1 0 -2.203957 8.660605 1.658589 19 1 0 -2.666845 7.439698 -0.431705 20 1 0 -1.135597 6.579087 -0.298198 21 7 0 -2.737512 -3.793876 1.691917 22 6 0 -3.086583 -2.384964 1.656056 23 6 0 -3.962659 -2.015058 0.437704 24 8 0 -4.705768 -1.032418 0.498270 25 6 0 -1.785129 -1.543308 1.669309 26 6 0 -2.007840 -0.066536 1.699714 27 7 0 -2.466958 0.689232 2.776640 28 6 0 -1.818976 0.840805 0.704600 29 6 0 -2.546926 1.991896 2.388213 30 7 0 -2.156789 2.107799 1.126791 31 1 0 -1.759248 -4.055058 1.626329 32 1 0 -3.696450 -2.149999 2.528634 33 1 0 -1.188615 -1.862050 2.534273 34 1 0 -1.199859 -1.779765 0.775971 35 1 0 -2.693154 0.347794 3.703227 36 1 0 -1.455484 0.663860 -0.297368 37 1 0 -2.876950 2.796523 3.027208 38 7 0 -7.571827 0.422140 -0.160009 39 6 0 -7.865979 0.647268 -1.566956 40 6 0 -8.828721 -0.391685 -2.165135 41 8 0 -9.069753 -0.406159 -3.370901 42 6 0 -6.593792 0.710170 -2.460639 43 6 0 -5.635371 1.807924 -2.105590 44 7 0 -5.723049 3.098495 -2.614262 45 6 0 -4.554267 1.845227 -1.247965 46 6 0 -4.734688 3.839171 -2.075274 47 7 0 -4.004372 3.117385 -1.240980 48 1 0 -6.809037 -0.211007 0.090964 49 1 0 -8.394407 1.607258 -1.616177 50 1 0 -6.061171 -0.248059 -2.389411 51 1 0 -6.933315 0.809057 -3.492993 52 1 0 -6.403257 3.439726 -3.283472 53 1 0 -4.165955 1.049823 -0.628114 54 1 0 -4.579919 4.882691 -2.306003 55 30 0 -2.315083 3.806206 -0.149873 56 6 0 4.279381 4.199441 -0.476328 57 8 0 4.335664 3.414418 -1.422534 58 6 0 5.425747 4.371934 0.497081 59 1 0 6.347548 4.539714 -0.067440 60 1 0 5.279741 5.198109 1.199116 61 1 0 5.548332 3.443985 1.065871 62 7 0 1.252049 6.888502 -2.417956 63 1 0 1.371993 6.336904 -3.251918 64 1 0 0.858609 7.816825 -2.517406 65 6 0 -0.985582 10.396673 0.415200 66 8 0 -1.826680 10.901366 1.172642 67 6 0 -0.174967 11.251541 -0.547904 68 1 0 0.311683 12.056457 0.012922 69 1 0 0.586722 10.686432 -1.094357 70 1 0 -0.854836 11.716023 -1.269216 71 7 0 0.588802 6.860800 1.872174 72 1 0 0.899435 6.853651 0.904260 73 1 0 1.217551 6.502010 2.580786 74 6 0 -3.653189 -4.745106 2.053006 75 8 0 -4.841912 -4.476829 2.222005 76 6 0 -3.105751 -6.150790 2.155957 77 1 0 -3.678986 -6.803857 1.491300 78 1 0 -2.043213 -6.221658 1.902192 79 1 0 -3.250876 -6.512013 3.178991 80 7 0 -3.819613 -2.770022 -0.666036 81 1 0 -3.272625 -3.619505 -0.650575 82 1 0 -4.384215 -2.571267 -1.482471 83 6 0 -8.066062 1.272115 0.804212 84 8 0 -8.872728 2.171527 0.551705 85 6 0 -7.600862 0.991594 2.215090 86 1 0 -8.416743 0.507116 2.761255 87 1 0 -6.719735 0.349856 2.244411 88 1 0 -7.384780 1.941109 2.715818 89 7 0 -9.353907 -1.269457 -1.282534 90 1 0 -9.127947 -1.222093 -0.300034 91 1 0 -10.011304 -1.965932 -1.605380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0680763 0.0277161 0.0230427 Leave Link 202 at Sun Jan 5 00:43:46 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7589.9928722466 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6724 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.35D-09 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 459 GePol: Fraction of low-weight points (<1% of avg) = 6.83% GePol: Cavity surface area = 853.495 Ang**2 GePol: Cavity volume = 966.817 Ang**3 Leave Link 301 at Sun Jan 5 00:43:46 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 26922 LenP2D= 82662. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:43:47 2025, MaxMem= 4026531840 cpu: 21.6 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:43:47 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.037557 -0.023966 0.127489 Rot= 0.999979 0.002721 0.005846 0.000909 Ang= 0.75 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.032092 0.031160 -0.055672 Rot= 0.999998 -0.000820 -0.000891 -0.001433 Ang= -0.21 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.27D-01 Max alpha theta= 24.216 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 00:43:48 2025, MaxMem= 4026531840 cpu: 26.3 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= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 135636528. Iteration 1 A*A^-1 deviation from unit magnitude is 1.45D-14 for 2507. Iteration 1 A*A^-1 deviation from orthogonality is 5.95D-15 for 5216 809. Iteration 1 A^-1*A deviation from unit magnitude is 1.50D-14 for 2507. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-14 for 4789 4758. E= -3298.54311624610 DIIS: error= 9.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.54311624610 IErMin= 1 ErrMin= 9.55D-03 ErrMax= 9.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-02 BMatP= 8.07D-02 IDIUse=3 WtCom= 9.04D-01 WtEn= 9.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 86.551 Goal= None Shift= 0.000 GapD= 86.551 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.29D-04 MaxDP=9.63D-02 OVMax= 9.90D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.28D-04 CP: 9.97D-01 E= -3298.59169240538 Delta-E= -0.048576159288 Rises=F Damp=F DIIS: error= 5.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.59169240538 IErMin= 2 ErrMin= 5.06D-03 ErrMax= 5.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-02 BMatP= 8.07D-02 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.06D-02 Coeff-Com: 0.330D+00 0.670D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.314D+00 0.686D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=3.47D-04 MaxDP=7.77D-02 DE=-4.86D-02 OVMax= 7.32D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.46D-04 CP: 9.96D-01 9.78D-01 E= -3298.59194099681 Delta-E= -0.000248591428 Rises=F Damp=F DIIS: error= 5.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.59194099681 IErMin= 2 ErrMin= 5.06D-03 ErrMax= 5.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-02 BMatP= 3.09D-02 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.69D-02 Coeff-Com: -0.153D-01 0.498D+00 0.517D+00 Coeff-En: 0.000D+00 0.498D+00 0.502D+00 Coeff: -0.144D-01 0.498D+00 0.516D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.78D-04 MaxDP=4.09D-02 DE=-2.49D-04 OVMax= 4.88D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.32D-05 CP: 9.97D-01 1.01D+00 5.06D-01 E= -3298.61389719403 Delta-E= -0.021956197221 Rises=F Damp=F DIIS: error= 7.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.61389719403 IErMin= 4 ErrMin= 7.23D-04 ErrMax= 7.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-04 BMatP= 2.97D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.23D-03 Coeff-Com: -0.132D-01 0.258D+00 0.284D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.131D-01 0.257D+00 0.282D+00 0.474D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=5.61D-03 DE=-2.20D-02 OVMax= 5.33D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 9.97D-01 1.01D+00 5.18D-01 6.37D-01 E= -3298.61419216676 Delta-E= -0.000294972724 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.61419216676 IErMin= 5 ErrMin= 1.61D-04 ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 3.51D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: -0.380D-02 0.564D-01 0.678D-01 0.200D+00 0.680D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.379D-02 0.564D-01 0.677D-01 0.200D+00 0.680D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=6.19D-06 MaxDP=8.09D-04 DE=-2.95D-04 OVMax= 1.45D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.44D-06 CP: 9.97D-01 1.01D+00 5.18D-01 6.70D-01 8.24D-01 E= -3298.61420031196 Delta-E= -0.000008145200 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.61420031196 IErMin= 6 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-06 BMatP= 1.56D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.625D-03 0.363D-02 0.777D-02 0.668D-01 0.441D+00 0.481D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.287D+00 0.713D+00 Coeff: -0.625D-03 0.363D-02 0.776D-02 0.667D-01 0.441D+00 0.481D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=5.20D-04 DE=-8.15D-06 OVMax= 7.25D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 9.97D-01 1.01D+00 5.19D-01 6.71D-01 8.84D-01 CP: 4.97D-01 E= -3298.61420516219 Delta-E= -0.000004850233 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.61420516219 IErMin= 7 ErrMin= 2.56D-05 ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 6.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-04-0.226D-02-0.797D-03 0.227D-01 0.205D+00 0.278D+00 Coeff-Com: 0.498D+00 Coeff: -0.527D-04-0.226D-02-0.797D-03 0.227D-01 0.205D+00 0.278D+00 Coeff: 0.498D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=7.75D-07 MaxDP=9.47D-05 DE=-4.85D-06 OVMax= 1.34D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.05D-07 CP: 9.97D-01 1.01D+00 5.20D-01 6.76D-01 8.83D-01 CP: 5.34D-01 6.95D-01 E= -3298.61420543262 Delta-E= -0.000000270427 Rises=F Damp=F DIIS: error= 4.63D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.61420543262 IErMin= 8 ErrMin= 4.63D-06 ErrMax= 4.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 3.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-04-0.140D-02-0.113D-02 0.433D-02 0.555D-01 0.852D-01 Coeff-Com: 0.248D+00 0.609D+00 Coeff: 0.363D-04-0.140D-02-0.113D-02 0.433D-02 0.555D-01 0.852D-01 Coeff: 0.248D+00 0.609D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=2.51D-05 DE=-2.70D-07 OVMax= 3.58D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 9.97D-01 1.01D+00 5.19D-01 6.76D-01 8.88D-01 CP: 5.42D-01 7.06D-01 6.94D-01 E= -3298.61420545303 Delta-E= -0.000000020407 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.61420545303 IErMin= 9 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 2.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-04-0.448D-03-0.456D-03-0.810D-04 0.751D-02 0.131D-01 Coeff-Com: 0.642D-01 0.276D+00 0.640D+00 Coeff: 0.204D-04-0.448D-03-0.456D-03-0.810D-04 0.751D-02 0.131D-01 Coeff: 0.642D-01 0.276D+00 0.640D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=7.55D-08 MaxDP=7.21D-06 DE=-2.04D-08 OVMax= 1.04D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.42D-08 CP: 9.97D-01 1.01D+00 5.19D-01 6.76D-01 8.88D-01 CP: 5.41D-01 7.18D-01 7.64D-01 8.06D-01 E= -3298.61420545457 Delta-E= -0.000000001546 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.61420545457 IErMin=10 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-10 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.751D-05-0.107D-03-0.145D-03-0.593D-03-0.209D-02-0.278D-02 Coeff-Com: 0.758D-02 0.927D-01 0.385D+00 0.520D+00 Coeff: 0.751D-05-0.107D-03-0.145D-03-0.593D-03-0.209D-02-0.278D-02 Coeff: 0.758D-02 0.927D-01 0.385D+00 0.520D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=3.87D-06 DE=-1.55D-09 OVMax= 4.76D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 9.97D-01 1.01D+00 5.19D-01 6.76D-01 8.88D-01 CP: 5.41D-01 7.22D-01 7.74D-01 8.66D-01 6.55D-01 E= -3298.61420545483 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.61420545483 IErMin=11 ErrMin= 3.02D-07 ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-11 BMatP= 4.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-05 0.101D-04-0.130D-04-0.355D-03-0.247D-02-0.388D-02 Coeff-Com: -0.539D-02 0.136D-01 0.128D+00 0.290D+00 0.580D+00 Coeff: 0.107D-05 0.101D-04-0.130D-04-0.355D-03-0.247D-02-0.388D-02 Coeff: -0.539D-02 0.136D-01 0.128D+00 0.290D+00 0.580D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.11D-06 DE=-2.55D-10 OVMax= 1.50D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.79D-09 CP: 9.97D-01 1.01D+00 5.19D-01 6.76D-01 8.88D-01 CP: 5.41D-01 7.22D-01 7.77D-01 8.87D-01 7.25D-01 CP: 7.17D-01 E= -3298.61420545494 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 7.98D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3298.61420545494 IErMin=12 ErrMin= 7.98D-08 ErrMax= 7.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-12 BMatP= 4.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-06 0.174D-04 0.922D-05-0.123D-03-0.105D-02-0.175D-02 Coeff-Com: -0.367D-02-0.324D-02 0.242D-01 0.949D-01 0.316D+00 0.575D+00 Coeff: -0.352D-06 0.174D-04 0.922D-05-0.123D-03-0.105D-02-0.175D-02 Coeff: -0.367D-02-0.324D-02 0.242D-01 0.949D-01 0.316D+00 0.575D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=3.48D-09 MaxDP=3.10D-07 DE=-1.16D-10 OVMax= 4.43D-07 Error on total polarization charges = 0.01313 SCF Done: E(RB3LYP) = -3298.61420545 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0281 KE= 3.208464620477D+03 PE=-2.294954490936D+04 EE= 8.852473211184D+03 Leave Link 502 at Sun Jan 5 00:45:14 2025, MaxMem= 4026531840 cpu: 1933.0 elap: 85.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:45:14 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= 42778 NPrTT= 267116 LenC2= 26922 LenP2D= 82662. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 312 Leave Link 701 at Sun Jan 5 00:45:17 2025, MaxMem= 4026531840 cpu: 69.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:45:17 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:45:30 2025, MaxMem= 4026531840 cpu: 304.0 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.79386434D+00-9.23136536D+00-2.54908367D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000929653 0.000652331 0.000714817 2 6 0.007965899 0.001612439 -0.002763059 3 6 0.006217802 -0.013573992 -0.019571989 4 8 0.044282269 0.029493391 -0.132217796 5 6 -0.004643346 -0.005205339 -0.000131349 6 16 0.000529346 0.000519703 0.002148605 7 1 0.000436606 -0.003737485 -0.003628049 8 1 0.000804281 0.002050828 0.000525800 9 1 0.000919246 0.001230046 -0.001134634 10 1 -0.002117413 0.000283399 0.001585735 11 7 0.006999151 -0.007748365 -0.011591436 12 6 -0.004396980 -0.005258432 0.004513383 13 6 0.030652614 -0.014037623 -0.005463051 14 8 -0.013167648 0.007129202 0.030241710 15 6 -0.004995773 -0.002856190 -0.004726289 16 16 0.000680594 0.001399382 -0.005157385 17 1 -0.003589050 0.004060040 0.009428678 18 1 -0.002790021 -0.001827065 0.002836217 19 1 -0.001674512 0.000317616 -0.001543444 20 1 -0.003239292 -0.002887615 -0.000154002 21 7 0.002277191 -0.000340441 0.001636663 22 6 -0.000862082 -0.001617132 -0.005346590 23 6 -0.000401528 -0.000761185 0.002665879 24 8 -0.005456909 0.003867241 0.000434396 25 6 -0.001571715 0.000307478 0.006023820 26 6 -0.000215353 0.001204028 0.007287987 27 7 0.000058564 0.001452302 -0.002020224 28 6 0.003741995 0.005068408 -0.009923352 29 6 0.001868610 -0.010910871 -0.000925963 30 7 -0.001114050 0.004111522 0.000640376 31 1 -0.002686812 0.000866338 0.000584250 32 1 -0.001288871 0.001188215 0.001901703 33 1 -0.000787769 0.000220417 0.000052464 34 1 0.000496231 0.000655199 -0.000806953 35 1 0.000062976 -0.000297510 -0.000783188 36 1 -0.000262846 0.000320041 -0.000174738 37 1 -0.000068200 -0.000316817 0.000662043 38 7 0.002356820 0.004417796 0.002201041 39 6 0.001943995 0.001256681 -0.001614149 40 6 0.001312818 -0.004846008 0.003115511 41 8 -0.001948497 0.000861370 -0.002724909 42 6 0.003388290 0.000058343 0.005363462 43 6 0.002179065 0.001561475 0.002947466 44 7 -0.001002155 -0.003766687 0.000599075 45 6 -0.005301996 0.000523864 -0.003550376 46 6 0.000475962 0.006470954 -0.001522963 47 7 -0.000012213 -0.004310053 0.001686295 48 1 -0.001688506 0.003383117 -0.002571393 49 1 0.001279801 -0.000750658 0.000528698 50 1 -0.001226638 0.001432392 0.000246981 51 1 -0.000176857 -0.000036765 -0.001053108 52 1 0.000352137 -0.001371796 0.000753481 53 1 -0.000592962 0.000238890 -0.001208415 54 1 0.000061462 -0.000015649 -0.000301439 55 30 -0.002545703 -0.001052099 0.001830197 56 6 -0.001538176 0.005851395 -0.002567045 57 8 -0.001592393 -0.001882497 0.000008365 58 6 0.000626646 -0.000257001 0.002674575 59 1 -0.000066102 -0.000179870 -0.000082767 60 1 0.000293836 -0.000536738 -0.000168072 61 1 0.000548350 0.000075729 0.000177739 62 7 0.000222926 0.000685552 0.010794188 63 1 0.000401469 -0.002584532 -0.002408732 64 1 0.000673718 0.000248696 -0.001258535 65 6 -0.001135044 0.015369645 0.000845021 66 8 0.002842560 -0.003128836 -0.003188322 67 6 -0.000125196 0.000685838 0.000169287 68 1 -0.000252812 -0.000265350 -0.000370599 69 1 -0.000349044 0.000724645 0.000214676 70 1 -0.000046583 0.000475184 -0.000293347 71 7 -0.042763389 0.005882608 0.086790778 72 1 -0.007849413 -0.013233804 0.035711001 73 1 -0.005982241 0.000953458 0.007276824 74 6 0.000551018 -0.000840874 -0.006353729 75 8 0.001360954 0.002045844 0.002267701 76 6 0.000898194 -0.002343280 0.002065440 77 1 0.000071964 -0.000210082 -0.000062941 78 1 -0.001256560 -0.000482169 0.000364929 79 1 0.000149012 -0.000709094 0.000185497 80 7 0.001166294 -0.001416942 -0.000874711 81 1 0.000138375 0.000072870 -0.000216009 82 1 0.000495196 -0.000275961 0.000897787 83 6 -0.001871489 0.001149497 -0.003045371 84 8 0.003684463 -0.003958560 -0.000591681 85 6 0.000750257 0.001102208 0.000716156 86 1 0.000114168 -0.000741004 0.001000594 87 1 0.001592030 -0.001317552 0.001265126 88 1 0.000016162 -0.001098310 -0.000600400 89 7 -0.002047889 -0.000465538 -0.001660470 90 1 -0.000151589 -0.000018539 -0.000102417 91 1 -0.000158043 -0.000065308 -0.000127026 ------------------------------------------------------------------- Cartesian Forces: Max 0.132217796 RMS 0.011537331 Leave Link 716 at Sun Jan 5 00:45:30 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 0.731610611 RMS 0.074930668 Search for a local minimum. Step number 60 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .74931D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 50 51 52 53 54 55 58 60 56 ITU= 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 ITU= 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Maximum step size ( 0.235) exceeded in Quadratic search. -- Step size scaled by 0.373 Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.14140094 RMS(Int)= 0.00149884 Iteration 2 RMS(Cart)= 0.01635722 RMS(Int)= 0.00002171 Iteration 3 RMS(Cart)= 0.00006067 RMS(Int)= 0.00001246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001246 ITry= 1 IFail=0 DXMaxC= 7.01D-01 DCOld= 1.00D+10 DXMaxT= 2.35D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76854 -0.00337 0.00000 -0.00023 -0.00023 2.76831 R2 1.92112 -0.00515 0.00000 -0.00035 -0.00035 1.92076 R3 2.58606 -0.00318 0.00000 -0.00022 -0.00022 2.58585 R4 2.89353 0.00681 0.00000 0.00047 0.00047 2.89399 R5 2.88928 0.11102 0.00000 0.00759 0.00759 2.89687 R6 2.06695 -0.00101 0.00000 -0.00007 -0.00007 2.06688 R7 2.35260 -0.10306 0.00000 -0.00704 -0.00704 2.34556 R8 2.52534 -0.00735 0.00000 -0.00050 -0.00050 2.52484 R9 3.51253 -0.05098 0.00000 -0.00348 -0.00348 3.50905 R10 2.06906 -0.00093 0.00000 -0.00006 -0.00006 2.06899 R11 2.06038 0.00213 0.00000 0.00015 0.00015 2.06052 R12 4.41082 0.13439 0.00000 0.00918 0.00918 4.42001 R13 2.72899 0.01167 0.00000 0.00080 0.00080 2.72979 R14 1.93150 -0.01003 0.00000 -0.00069 -0.00069 1.93081 R15 2.54268 0.01325 0.00000 0.00091 0.00091 2.54359 R16 2.88422 0.09504 0.00000 0.00650 0.00650 2.89072 R17 2.88646 0.06903 0.00000 0.00472 0.00472 2.89118 R18 2.05452 0.00238 0.00000 0.00016 0.00016 2.05468 R19 2.30453 0.03311 0.00000 0.00226 0.00226 2.30679 R20 2.57427 -0.08240 0.00000 -0.00563 -0.00563 2.56864 R21 3.52326 -0.11105 0.00000 -0.00759 -0.00759 3.51567 R22 2.06368 0.00221 0.00000 0.00015 0.00015 2.06383 R23 2.06283 -0.00127 0.00000 -0.00009 -0.00009 2.06274 R24 4.41052 0.08502 0.00000 0.00581 0.00581 4.41634 R25 2.74379 0.00227 0.00000 0.00015 0.00015 2.74395 R26 1.91741 -0.00286 0.00000 -0.00020 -0.00020 1.91722 R27 2.58671 0.00021 0.00000 0.00001 0.00001 2.58672 R28 2.92066 0.00037 0.00000 0.00003 0.00003 2.92069 R29 2.92898 0.00465 0.00000 0.00032 0.00032 2.92930 R30 2.06018 0.00251 0.00000 0.00017 0.00017 2.06035 R31 2.33093 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2.93993 R50 2.07289 -0.00130 0.00000 -0.00009 -0.00009 2.07280 R51 2.32381 0.00306 0.00000 0.00021 0.00021 2.32402 R52 2.55308 0.00000 0.00000 0.00000 0.00000 2.55308 R53 2.83440 -0.00491 0.00000 -0.00034 -0.00034 2.83406 R54 2.07609 -0.00183 0.00000 -0.00012 -0.00012 2.07596 R55 2.06215 0.00105 0.00000 0.00007 0.00007 2.06222 R56 2.62666 -0.00134 0.00000 -0.00009 -0.00009 2.62657 R57 2.60871 -0.01138 0.00000 -0.00078 -0.00078 2.60793 R58 2.54655 0.00405 0.00000 0.00028 0.00028 2.54683 R59 1.91503 -0.00120 0.00000 -0.00008 -0.00008 1.91495 R60 2.61904 -0.00379 0.00000 -0.00026 -0.00026 2.61878 R61 2.04201 -0.00108 0.00000 -0.00007 -0.00007 2.04194 R62 2.50015 0.00326 0.00000 0.00022 0.00022 2.50037 R63 2.04066 0.00006 0.00000 0.00000 0.00000 2.04067 R64 4.01703 -0.00233 0.00000 -0.00016 -0.00016 4.01687 R65 2.32577 0.00111 0.00000 0.00008 0.00008 2.32585 R66 2.86057 0.00268 0.00000 0.00018 0.00018 2.86075 R67 2.06711 -0.00005 0.00000 -0.00000 -0.00000 2.06711 R68 2.06727 -0.00054 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0.72666 -0.00035 0.00000 -0.00002 -0.00002 0.72664 D77 0.14028 -0.00122 0.00000 -0.00008 -0.00008 0.14019 D78 -3.05404 0.00076 0.00000 0.00005 0.00005 -3.05399 D79 3.07049 -0.00146 0.00000 -0.00010 -0.00010 3.07039 D80 -0.12383 0.00052 0.00000 0.00004 0.00004 -0.12380 D81 2.70135 -0.00124 0.00000 -0.00008 -0.00008 2.70126 D82 -0.48937 -0.00063 0.00000 -0.00004 -0.00004 -0.48941 D83 -1.44612 -0.00129 0.00000 -0.00009 -0.00009 -1.44621 D84 1.64635 -0.00068 0.00000 -0.00005 -0.00005 1.64631 D85 0.63156 -0.00093 0.00000 -0.00006 -0.00006 0.63150 D86 -2.55915 -0.00032 0.00000 -0.00002 -0.00002 -2.55918 D87 -3.09406 0.00013 0.00000 0.00001 0.00001 -3.09405 D88 -0.94035 -0.00022 0.00000 -0.00001 -0.00001 -0.94036 D89 1.07723 0.00014 0.00000 0.00001 0.00001 1.07724 D90 1.01438 -0.00093 0.00000 -0.00006 -0.00006 1.01432 D91 -3.11508 -0.00127 0.00000 -0.00009 -0.00009 -3.11517 D92 -1.09751 -0.00091 0.00000 -0.00006 -0.00006 -1.09757 D93 -1.00940 -0.00075 0.00000 -0.00005 -0.00005 -1.00945 D94 1.14432 -0.00109 0.00000 -0.00007 -0.00007 1.14424 D95 -3.12130 -0.00073 0.00000 -0.00005 -0.00005 -3.12135 D96 0.15808 -0.00051 0.00000 -0.00003 -0.00003 0.15804 D97 3.12554 -0.00043 0.00000 -0.00003 -0.00003 3.12551 D98 -3.03474 0.00016 0.00000 0.00001 0.00001 -3.03473 D99 -0.06728 0.00024 0.00000 0.00002 0.00002 -0.06726 D100 1.25953 -0.00370 0.00000 -0.00025 -0.00025 1.25927 D101 -1.87855 -0.00242 0.00000 -0.00017 -0.00017 -1.87871 D102 -0.86732 -0.00176 0.00000 -0.00012 -0.00012 -0.86744 D103 2.27780 -0.00049 0.00000 -0.00003 -0.00003 2.27776 D104 -2.90315 -0.00165 0.00000 -0.00011 -0.00011 -2.90326 D105 0.24196 -0.00038 0.00000 -0.00003 -0.00003 0.24194 D106 -3.12806 0.00308 0.00000 0.00021 0.00021 -3.12785 D107 0.03006 0.00099 0.00000 0.00007 0.00007 0.03013 D108 0.01069 0.00207 0.00000 0.00014 0.00014 0.01083 D109 -3.11438 -0.00002 0.00000 -0.00000 -0.00000 -3.11438 D110 3.12732 -0.00332 0.00000 -0.00023 -0.00023 3.12709 D111 -0.01782 -0.00031 0.00000 -0.00002 -0.00002 -0.01784 D112 -0.01137 -0.00225 0.00000 -0.00015 -0.00015 -0.01152 D113 3.12668 0.00077 0.00000 0.00005 0.00005 3.12673 D114 -0.00637 -0.00117 0.00000 -0.00008 -0.00008 -0.00645 D115 3.13939 -0.00154 0.00000 -0.00011 -0.00011 3.13929 D116 3.11909 0.00085 0.00000 0.00006 0.00006 3.11915 D117 -0.01833 0.00049 0.00000 0.00003 0.00003 -0.01829 D118 0.00783 0.00158 0.00000 0.00011 0.00011 0.00794 D119 -2.97096 0.00405 0.00000 0.00028 0.00028 -2.97068 D120 -3.13050 -0.00120 0.00000 -0.00008 -0.00008 -3.13058 D121 0.17390 0.00127 0.00000 0.00009 0.00009 0.17399 D122 -0.00072 -0.00026 0.00000 -0.00002 -0.00002 -0.00073 D123 2.97032 -0.00163 0.00000 -0.00011 -0.00011 2.97020 D124 3.13661 0.00011 0.00000 0.00001 0.00001 3.13662 D125 -0.17555 -0.00126 0.00000 -0.00009 -0.00009 -0.17563 D126 -0.75562 0.18733 0.00000 0.01280 0.01279 -0.74284 D127 -3.09764 -0.15690 0.00000 -0.01072 -0.01071 -3.10835 D128 1.16646 -0.04368 0.00000 -0.00299 -0.00298 1.16347 D129 2.58501 0.18977 0.00000 0.01297 0.01295 2.59797 D130 0.24300 -0.15446 0.00000 -0.01056 -0.01054 0.23246 D131 -1.77609 -0.04123 0.00000 -0.00282 -0.00282 -1.77891 D132 1.51025 -0.00011 0.00000 -0.00001 -0.00001 1.51025 D133 -0.65790 -0.00027 0.00000 -0.00002 -0.00002 -0.65792 D134 -2.75363 0.00168 0.00000 0.00011 0.00011 -2.75352 D135 -1.90906 -0.00092 0.00000 -0.00006 -0.00006 -1.90913 D136 2.20596 -0.00108 0.00000 -0.00007 -0.00007 2.20589 D137 0.11023 0.00086 0.00000 0.00006 0.00006 0.11029 D138 0.12559 0.00061 0.00000 0.00004 0.00004 0.12563 D139 -3.06217 0.00116 0.00000 0.00008 0.00008 -3.06209 D140 2.99051 -0.00065 0.00000 -0.00004 -0.00004 2.99047 D141 -0.19725 -0.00011 0.00000 -0.00001 -0.00001 -0.19725 D142 -3.02036 0.00374 0.00000 0.00026 0.00026 -3.02010 D143 0.10595 0.00493 0.00000 0.00034 0.00034 0.10629 D144 -0.80613 -0.00472 0.00000 -0.00032 -0.00032 -0.80645 D145 2.32018 -0.00353 0.00000 -0.00024 -0.00024 2.31994 D146 1.24111 -0.00101 0.00000 -0.00007 -0.00007 1.24104 D147 -1.91577 0.00018 0.00000 0.00001 0.00001 -1.91576 D148 -1.05774 0.00194 0.00000 0.00013 0.00013 -1.05761 D149 1.06075 0.00003 0.00000 0.00000 0.00000 1.06076 D150 3.07235 0.00065 0.00000 0.00004 0.00004 3.07240 D151 3.01003 0.00009 0.00000 0.00001 0.00001 3.01004 D152 -1.15466 -0.00182 0.00000 -0.00012 -0.00012 -1.15478 D153 0.85694 -0.00120 0.00000 -0.00008 -0.00008 0.85686 D154 1.00389 -0.00053 0.00000 -0.00004 -0.00004 1.00385 D155 3.12238 -0.00243 0.00000 -0.00017 -0.00017 3.12222 D156 -1.14920 -0.00182 0.00000 -0.00012 -0.00012 -1.14933 D157 0.01449 -0.00054 0.00000 -0.00004 -0.00004 0.01445 D158 3.11694 -0.00066 0.00000 -0.00005 -0.00005 3.11689 D159 3.14027 0.00069 0.00000 0.00005 0.00005 3.14032 D160 -0.04046 0.00057 0.00000 0.00004 0.00004 -0.04042 D161 -1.52621 -0.00627 0.00000 -0.00043 -0.00043 -1.52664 D162 1.58106 -0.00589 0.00000 -0.00040 -0.00040 1.58065 D163 2.63232 -0.00170 0.00000 -0.00012 -0.00012 2.63221 D164 -0.54359 -0.00132 0.00000 -0.00009 -0.00009 -0.54368 D165 0.59025 -0.00277 0.00000 -0.00019 -0.00019 0.59006 D166 -2.58567 -0.00239 0.00000 -0.00016 -0.00016 -2.58583 D167 3.11825 0.00213 0.00000 0.00015 0.00015 3.11840 D168 -0.03179 0.00022 0.00000 0.00002 0.00002 -0.03178 D169 0.00307 0.00203 0.00000 0.00014 0.00014 0.00321 D170 3.13621 0.00012 0.00000 0.00001 0.00001 3.13622 D171 -3.11425 -0.00173 0.00000 -0.00012 -0.00012 -3.11437 D172 -0.00347 -0.00045 0.00000 -0.00003 -0.00003 -0.00350 D173 -0.00222 -0.00130 0.00000 -0.00009 -0.00009 -0.00231 D174 3.10856 -0.00002 0.00000 -0.00000 -0.00000 3.10856 D175 -0.00293 -0.00210 0.00000 -0.00014 -0.00014 -0.00307 D176 -3.14156 -0.00127 0.00000 -0.00009 -0.00009 3.14154 D177 -3.13626 -0.00023 0.00000 -0.00002 -0.00002 -3.13627 D178 0.00830 0.00061 0.00000 0.00004 0.00004 0.00835 D179 0.00054 0.00008 0.00000 0.00001 0.00001 0.00055 D180 -3.12676 0.00087 0.00000 0.00006 0.00006 -3.12671 D181 -3.11248 -0.00107 0.00000 -0.00007 -0.00007 -3.11255 D182 0.04340 -0.00028 0.00000 -0.00002 -0.00002 0.04338 D183 0.00148 0.00125 0.00000 0.00009 0.00009 0.00156 D184 3.12917 0.00029 0.00000 0.00002 0.00002 3.12919 D185 3.14002 0.00039 0.00000 0.00003 0.00003 3.14005 D186 -0.01547 -0.00057 0.00000 -0.00004 -0.00004 -0.01550 D187 1.73897 -0.09875 0.00000 -0.00675 -0.00678 1.73219 D188 -2.15181 0.13035 0.00000 0.00891 0.00894 -2.14287 D189 -0.21347 -0.04479 0.00000 -0.00306 -0.00306 -0.21653 D190 -1.38570 -0.09771 0.00000 -0.00668 -0.00671 -1.39240 D191 1.00671 0.13139 0.00000 0.00898 0.00901 1.01572 D192 2.94505 -0.04375 0.00000 -0.00299 -0.00299 2.94206 D193 -2.23194 -0.00074 0.00000 -0.00005 -0.00005 -2.23199 D194 -0.10732 -0.00077 0.00000 -0.00005 -0.00005 -0.10737 D195 2.00756 -0.00051 0.00000 -0.00003 -0.00003 2.00752 D196 0.88067 0.00068 0.00000 0.00005 0.00005 0.88072 D197 3.00530 0.00066 0.00000 0.00004 0.00004 3.00534 D198 -1.16302 0.00091 0.00000 0.00006 0.00006 -1.16295 D199 -2.19617 -0.00028 0.00000 -0.00002 -0.00002 -2.19619 D200 -0.07357 -0.00029 0.00000 -0.00002 -0.00002 -0.07359 D201 2.04345 -0.00005 0.00000 -0.00000 -0.00000 2.04344 D202 0.93479 0.00015 0.00000 0.00001 0.00001 0.93480 D203 3.05739 0.00014 0.00000 0.00001 0.00001 3.05740 D204 -1.10878 0.00038 0.00000 0.00003 0.00003 -1.10875 D205 -2.14851 -0.00088 0.00000 -0.00006 -0.00006 -2.14857 D206 -0.02343 -0.00102 0.00000 -0.00007 -0.00007 -0.02350 D207 2.09363 -0.00079 0.00000 -0.00005 -0.00005 2.09358 D208 0.93987 0.00098 0.00000 0.00007 0.00007 0.93993 D209 3.06495 0.00084 0.00000 0.00006 0.00006 3.06500 D210 -1.10118 0.00107 0.00000 0.00007 0.00007 -1.10110 D211 -1.81513 -0.00021 0.00000 -0.00001 -0.00001 -1.81515 D212 0.29564 -0.00013 0.00000 -0.00001 -0.00001 0.29563 D213 2.42621 -0.00030 0.00000 -0.00002 -0.00002 2.42619 D214 1.28077 0.00021 0.00000 0.00001 0.00001 1.28078 D215 -2.89164 0.00029 0.00000 0.00002 0.00002 -2.89162 D216 -0.76107 0.00013 0.00000 0.00001 0.00001 -0.76106 Item Value Threshold Converged? Maximum Force 0.731611 0.000450 NO RMS Force 0.074931 0.000300 NO Maximum Displacement 0.701469 0.001800 NO RMS Displacement 0.156957 0.001200 NO Predicted change in Energy=-3.266420D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:45:30 2025, MaxMem= 4026531840 cpu: 2.3 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.291651 4.954563 -0.488862 2 6 0 2.043543 4.877093 -1.251902 3 6 0 1.544650 6.312195 -1.443948 4 8 0 1.408732 7.036736 -0.445356 5 6 0 0.995551 4.021008 -0.531633 6 16 0 -0.485123 3.762360 -1.621961 7 1 0 3.339435 5.629092 0.269983 8 1 0 2.280003 4.405983 -2.210246 9 1 0 1.453526 3.056384 -0.289790 10 1 0 0.714167 4.495979 0.408663 11 7 0 -0.776379 9.137312 0.588381 12 6 0 -1.510735 8.118817 1.302588 13 6 0 -0.714696 7.493142 2.449252 14 8 0 -1.151699 7.528533 3.588500 15 6 0 -1.983103 7.030604 0.336466 16 16 0 -2.852719 5.630397 1.199209 17 1 0 -0.045026 8.823256 -0.052281 18 1 0 -2.349808 8.639528 1.757577 19 1 0 -2.650677 7.486615 -0.397805 20 1 0 -1.117150 6.644067 -0.204100 21 7 0 -2.765426 -3.767353 1.802084 22 6 0 -3.111891 -2.358713 1.738017 23 6 0 -3.967992 -2.007487 0.500077 24 8 0 -4.710848 -1.023046 0.532820 25 6 0 -1.809331 -1.518612 1.758859 26 6 0 -2.030049 -0.041282 1.762023 27 7 0 -2.505489 0.731260 2.819415 28 6 0 -1.823624 0.850583 0.755867 29 6 0 -2.577486 2.027565 2.409879 30 7 0 -2.166810 2.124164 1.153337 31 1 0 -1.786725 -4.030722 1.756403 32 1 0 -3.735384 -2.108950 2.596859 33 1 0 -1.227524 -1.824346 2.638392 34 1 0 -1.209958 -1.770044 0.879028 35 1 0 -2.747188 0.404297 3.747283 36 1 0 -1.444171 0.657953 -0.237252 37 1 0 -2.916922 2.842087 3.031173 38 7 0 -7.557861 0.424837 -0.234540 39 6 0 -7.825954 0.637019 -1.648645 40 6 0 -8.777944 -0.407101 -2.255487 41 8 0 -8.996136 -0.432277 -3.465532 42 6 0 -6.536982 0.691282 -2.518092 43 6 0 -5.585406 1.791923 -2.154425 44 7 0 -5.662023 3.077844 -2.676356 45 6 0 -4.521848 1.836208 -1.276104 46 6 0 -4.683792 3.822849 -2.124634 47 7 0 -3.970964 3.107790 -1.269495 48 1 0 -6.800076 -0.206076 0.035879 49 1 0 -8.352936 1.596604 -1.716651 50 1 0 -6.006428 -0.266396 -2.427647 51 1 0 -6.856197 0.780743 -3.557800 52 1 0 -6.328571 3.413308 -3.361959 53 1 0 -4.146710 1.046083 -0.641630 54 1 0 -4.523488 4.864130 -2.361625 55 30 0 -2.302908 3.803586 -0.150663 56 6 0 4.347576 4.115059 -0.718413 57 8 0 4.339942 3.271152 -1.614290 58 6 0 5.545729 4.322558 0.183309 59 1 0 6.440255 4.433949 -0.436337 60 1 0 5.451958 5.194157 0.837690 61 1 0 5.679707 3.429594 0.803239 62 7 0 1.287921 6.735076 -2.685073 63 1 0 1.353141 6.121908 -3.481415 64 1 0 0.912513 7.664381 -2.833182 65 6 0 -1.094982 10.443671 0.648857 66 8 0 -1.995601 10.904855 1.364128 67 6 0 -0.244281 11.346960 -0.232004 68 1 0 0.184994 12.144026 0.384123 69 1 0 0.564961 10.816890 -0.744083 70 1 0 -0.886728 11.819201 -0.982032 71 7 0 0.462221 6.890974 2.133247 72 1 0 0.852984 6.910666 1.196418 73 1 0 1.036069 6.528342 2.885218 74 6 0 -3.688233 -4.711479 2.163699 75 8 0 -4.878986 -4.438598 2.309263 76 6 0 -3.145132 -6.116316 2.298234 77 1 0 -3.708863 -6.779158 1.635119 78 1 0 -2.078842 -6.193077 2.062780 79 1 0 -3.307325 -6.460691 3.324524 80 7 0 -3.808228 -2.780501 -0.588831 81 1 0 -3.262641 -3.630174 -0.550789 82 1 0 -4.359399 -2.594500 -1.417313 83 6 0 -8.069041 1.283283 0.712914 84 8 0 -8.870519 2.180471 0.437890 85 6 0 -7.629380 1.014972 2.134445 86 1 0 -8.455129 0.535477 2.670131 87 1 0 -6.749123 0.373259 2.185335 88 1 0 -7.421964 1.968750 2.630617 89 7 0 -9.320432 -1.276781 -1.375343 90 1 0 -9.113229 -1.220842 -0.389171 91 1 0 -9.972009 -1.975769 -1.704517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0656890 0.0275525 0.0231132 Leave Link 202 at Sun Jan 5 00:45:30 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7542.6238376058 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6847 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.34D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 472 GePol: Fraction of low-weight points (<1% of avg) = 6.89% GePol: Cavity surface area = 864.276 Ang**2 GePol: Cavity volume = 971.985 Ang**3 Leave Link 301 at Sun Jan 5 00:45:30 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26778 LenP2D= 82008. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 785 785 785 785 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:45:31 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:45:31 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.002980 -0.006568 -0.000383 Rot= 1.000000 0.000263 0.000647 -0.000286 Ang= 0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.38898676964 Leave Link 401 at Sun Jan 5 00:45:34 2025, MaxMem= 4026531840 cpu: 66.7 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 140644227. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 6822. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 6837 4726. Iteration 1 A^-1*A deviation from unit magnitude is 1.14D-14 for 6822. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 6833 6741. E= -3298.60188126219 DIIS: error= 7.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.60188126219 IErMin= 1 ErrMin= 7.33D-03 ErrMax= 7.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-02 BMatP= 5.45D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.752 Goal= None Shift= 0.000 GapD= 0.752 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.23D-04 MaxDP=6.86D-02 OVMax= 7.10D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.23D-04 CP: 9.99D-01 E= -3298.66948682500 Delta-E= -0.067605562814 Rises=F Damp=F DIIS: error= 4.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.66948682500 IErMin= 2 ErrMin= 4.17D-03 ErrMax= 4.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-02 BMatP= 5.45D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.17D-02 Coeff-Com: 0.219D+00 0.781D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.210D+00 0.790D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.64D-04 MaxDP=5.26D-02 DE=-6.76D-02 OVMax= 6.54D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.44D-04 CP: 9.98D-01 8.08D-01 E= -3298.66223538616 Delta-E= 0.007251438843 Rises=F Damp=F DIIS: error= 5.88D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.66948682500 IErMin= 2 ErrMin= 4.17D-03 ErrMax= 5.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-02 BMatP= 1.27D-02 IDIUse=3 WtCom= 1.15D-01 WtEn= 8.85D-01 Coeff-Com: -0.221D-01 0.580D+00 0.442D+00 Coeff-En: 0.000D+00 0.605D+00 0.395D+00 Coeff: -0.255D-02 0.602D+00 0.401D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=2.93D-02 DE= 7.25D-03 OVMax= 4.14D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.00D-05 CP: 9.99D-01 9.36D-01 5.05D-01 E= -3298.67940160247 Delta-E= -0.017166216308 Rises=F Damp=F DIIS: error= 5.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.67940160247 IErMin= 4 ErrMin= 5.02D-04 ErrMax= 5.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-04 BMatP= 1.27D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.02D-03 Coeff-Com: -0.150D-01 0.235D+00 0.131D+00 0.648D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.149D-01 0.234D+00 0.131D+00 0.650D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=3.75D-03 DE=-1.72D-02 OVMax= 3.10D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 9.99D-01 9.53D-01 4.69D-01 7.80D-01 E= -3298.67957485265 Delta-E= -0.000173250184 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.67957485265 IErMin= 5 ErrMin= 1.70D-04 ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-05 BMatP= 2.40D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 EnCoef did 3 forward-backward iterations Coeff-Com: -0.517D-02 0.615D-01 0.209D-01 0.356D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.174D-02 0.998D+00 Coeff: -0.516D-02 0.614D-01 0.208D-01 0.356D+00 0.567D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.50D-06 MaxDP=9.53D-04 DE=-1.73D-04 OVMax= 1.26D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.55D-06 CP: 9.99D-01 9.54D-01 4.68D-01 8.53D-01 7.35D-01 E= -3298.67959789282 Delta-E= -0.000023040162 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.67959789282 IErMin= 6 ErrMin= 2.70D-05 ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-07 BMatP= 2.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-03 0.570D-02-0.116D-02 0.842D-01 0.206D+00 0.706D+00 Coeff: -0.832D-03 0.570D-02-0.116D-02 0.842D-01 0.206D+00 0.706D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=1.60D-04 DE=-2.30D-05 OVMax= 2.09D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 9.99D-01 9.54D-01 4.69D-01 8.67D-01 7.50D-01 CP: 7.54D-01 E= -3298.67959845167 Delta-E= -0.000000558855 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.67959845167 IErMin= 7 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 7.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.415D-02-0.310D-02 0.629D-02 0.512D-01 0.406D+00 Coeff-Com: 0.544D+00 Coeff: 0.120D-03-0.415D-02-0.310D-02 0.629D-02 0.512D-01 0.406D+00 Coeff: 0.544D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.16D-07 MaxDP=8.53D-05 DE=-5.59D-07 OVMax= 1.35D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.31D-07 CP: 9.99D-01 9.54D-01 4.70D-01 8.69D-01 7.59D-01 CP: 8.20D-01 6.06D-01 E= -3298.67959863877 Delta-E= -0.000000187103 Rises=F Damp=F DIIS: error= 9.98D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.67959863877 IErMin= 8 ErrMin= 9.98D-06 ErrMax= 9.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-08 BMatP= 2.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.301D-02-0.180D-02-0.284D-02 0.152D-01 0.194D+00 Coeff-Com: 0.338D+00 0.460D+00 Coeff: 0.137D-03-0.301D-02-0.180D-02-0.284D-02 0.152D-01 0.194D+00 Coeff: 0.338D+00 0.460D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=2.97D-05 DE=-1.87D-07 OVMax= 5.05D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 9.99D-01 9.54D-01 4.70D-01 8.69D-01 7.63D-01 CP: 8.33D-01 6.39D-01 5.98D-01 E= -3298.67959866287 Delta-E= -0.000000024098 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.67959866287 IErMin= 9 ErrMin= 1.86D-06 ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 3.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-04-0.893D-03-0.426D-03-0.239D-02 0.198D-03 0.385D-01 Coeff-Com: 0.913D-01 0.224D+00 0.650D+00 Coeff: 0.499D-04-0.893D-03-0.426D-03-0.239D-02 0.198D-03 0.385D-01 Coeff: 0.913D-01 0.224D+00 0.650D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.34D-08 MaxDP=7.37D-06 DE=-2.41D-08 OVMax= 9.09D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.66D-08 CP: 9.99D-01 9.54D-01 4.70D-01 8.69D-01 7.63D-01 CP: 8.34D-01 6.53D-01 6.42D-01 7.62D-01 E= -3298.67959866430 Delta-E= -0.000000001424 Rises=F Damp=F DIIS: error= 5.15D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.67959866430 IErMin=10 ErrMin= 5.15D-07 ErrMax= 5.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-04-0.135D-03-0.262D-04-0.881D-03-0.137D-02-0.415D-03 Coeff-Com: 0.108D-01 0.660D-01 0.337D+00 0.589D+00 Coeff: 0.108D-04-0.135D-03-0.262D-04-0.881D-03-0.137D-02-0.415D-03 Coeff: 0.108D-01 0.660D-01 0.337D+00 0.589D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=1.82D-06 DE=-1.42D-09 OVMax= 2.26D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 9.99D-01 9.54D-01 4.70D-01 8.69D-01 7.63D-01 CP: 8.35D-01 6.54D-01 6.47D-01 8.27D-01 7.72D-01 E= -3298.67959866434 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.67959866434 IErMin=11 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-11 BMatP= 2.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-06 0.285D-04 0.366D-04-0.236D-03-0.870D-03-0.512D-02 Coeff-Com: -0.508D-02 0.115D-01 0.118D+00 0.339D+00 0.543D+00 Coeff: 0.420D-06 0.285D-04 0.366D-04-0.236D-03-0.870D-03-0.512D-02 Coeff: -0.508D-02 0.115D-01 0.118D+00 0.339D+00 0.543D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.76D-09 MaxDP=6.63D-07 DE=-4.18D-11 OVMax= 7.77D-07 Error on total polarization charges = 0.01285 SCF Done: E(RB3LYP) = -3298.67959866 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0283 KE= 3.207914057157D+03 PE=-2.285472245771D+04 EE= 8.805504964286D+03 Leave Link 502 at Sun Jan 5 00:46:54 2025, MaxMem= 4026531840 cpu: 1803.8 elap: 79.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:46:54 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 26778 LenP2D= 82008. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 303 Leave Link 701 at Sun Jan 5 00:46:57 2025, MaxMem= 4026531840 cpu: 71.0 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:46:57 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:47:09 2025, MaxMem= 4026531840 cpu: 297.0 elap: 12.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.68785373D+00-8.86316526D+00-1.68079401D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001002294 -0.001340247 0.000158865 2 6 0.006951162 0.000919492 -0.001659590 3 6 0.000199462 -0.004406472 0.001703622 4 8 0.000454882 0.008446649 -0.004597721 5 6 -0.003488322 -0.003201767 -0.001472109 6 16 -0.000837590 -0.000809962 0.001565844 7 1 -0.001530594 -0.002933491 -0.003356870 8 1 0.001341655 0.001120324 0.000847304 9 1 -0.000088338 0.000387625 -0.001276887 10 1 -0.001368095 0.001626748 0.000988677 11 7 0.010372668 -0.010767675 -0.008991514 12 6 -0.002394903 -0.005452969 0.001210079 13 6 0.011668243 -0.001860985 -0.003276395 14 8 -0.005740593 0.001830657 0.019727343 15 6 -0.003579633 -0.003632257 -0.003180140 16 16 -0.000811856 0.000325875 -0.004654650 17 1 -0.002822780 0.002220070 0.004412120 18 1 -0.002562131 -0.002160449 0.002643710 19 1 -0.001746309 0.000219263 -0.001074196 20 1 -0.000554371 -0.001876157 -0.000407443 21 7 0.002165370 -0.000302517 0.001686431 22 6 -0.000765917 -0.001652340 -0.005266955 23 6 -0.000553451 -0.000509288 0.002576938 24 8 -0.005250742 0.003685243 0.000222038 25 6 -0.001664873 0.000386321 0.005914889 26 6 -0.000212496 0.001369118 0.006888964 27 7 0.000070127 0.001343531 -0.001965323 28 6 0.003743366 0.004621903 -0.009574089 29 6 0.001766636 -0.010634052 -0.000642259 30 7 -0.001362487 0.004017582 0.000472877 31 1 -0.002605980 0.000849377 0.000536614 32 1 -0.001279823 0.001208455 0.001821848 33 1 -0.000787952 0.000197349 0.000006802 34 1 0.000483193 0.000615511 -0.000804482 35 1 0.000056909 -0.000294833 -0.000781847 36 1 -0.000246194 0.000343628 -0.000169752 37 1 -0.000069350 -0.000276960 0.000637701 38 7 0.002281273 0.004269101 0.002025151 39 6 0.001866138 0.001200427 -0.001529768 40 6 0.001235066 -0.004804791 0.003028669 41 8 -0.001842781 0.000865485 -0.002608739 42 6 0.003181911 0.000159856 0.005275268 43 6 0.001967345 0.001589089 0.002803739 44 7 -0.000884917 -0.003670117 0.000653728 45 6 -0.005016529 0.000425555 -0.003488494 46 6 0.000451573 0.006275883 -0.001537660 47 7 -0.000174882 -0.004172270 0.001832543 48 1 -0.001551457 0.003255102 -0.002453163 49 1 0.001259836 -0.000716689 0.000571283 50 1 -0.001184411 0.001420054 0.000192026 51 1 -0.000149841 -0.000071586 -0.001034758 52 1 0.000312086 -0.001347426 0.000753620 53 1 -0.000485172 0.000180254 -0.001133458 54 1 0.000064200 -0.000030897 -0.000288323 55 30 -0.000130082 -0.000155873 0.001612365 56 6 -0.003411439 0.007379201 -0.001969557 57 8 -0.000901383 -0.002929699 -0.000491926 58 6 0.000926811 -0.000235138 0.002552804 59 1 0.000038885 -0.000179131 -0.000008945 60 1 0.000266931 -0.000508099 -0.000089362 61 1 0.000638326 0.000055261 0.000179617 62 7 0.000764602 0.001984664 -0.001086644 63 1 0.000171304 -0.002084261 -0.001801931 64 1 0.000275109 -0.000133585 0.000639252 65 6 -0.001470113 0.017111473 0.001704892 66 8 0.003521822 -0.003981339 -0.003554229 67 6 -0.000059196 0.000432209 0.000036711 68 1 -0.000304084 -0.000321162 -0.000318098 69 1 -0.000442792 0.000656035 0.000215753 70 1 -0.000077669 0.000438582 -0.000227474 71 7 -0.004143488 0.004132395 0.003830214 72 1 0.002085319 -0.001371980 -0.000603029 73 1 -0.002500865 0.000621423 -0.000046338 74 6 0.000645867 -0.000944619 -0.006309336 75 8 0.001273059 0.002042838 0.002267901 76 6 0.000837970 -0.002243867 0.002113771 77 1 0.000071339 -0.000201961 -0.000058301 78 1 -0.001231669 -0.000458653 0.000348210 79 1 0.000137949 -0.000688625 0.000195258 80 7 0.001163764 -0.001385480 -0.000786611 81 1 0.000154714 0.000071009 -0.000220197 82 1 0.000459443 -0.000302143 0.000857953 83 6 -0.001714966 0.001023116 -0.002897033 84 8 0.003506361 -0.003754236 -0.000533895 85 6 0.000780958 0.001053142 0.000711022 86 1 0.000089781 -0.000715849 0.000991511 87 1 0.001531054 -0.001282879 0.001272401 88 1 0.000019122 -0.001071158 -0.000578079 89 7 -0.001953994 -0.000424681 -0.001667704 90 1 -0.000147154 -0.000015799 -0.000086346 91 1 -0.000152223 -0.000060461 -0.000126713 ------------------------------------------------------------------- Cartesian Forces: Max 0.019727343 RMS 0.003106970 Leave Link 716 at Sun Jan 5 00:47:09 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.034354826 RMS 0.005049389 Search for a local minimum. Step number 61 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50494D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 50 51 52 53 54 55 58 60 61 56 ITU= 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 ITU= 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98392. Iteration 1 RMS(Cart)= 0.20830137 RMS(Int)= 0.00301286 Iteration 2 RMS(Cart)= 0.01371400 RMS(Int)= 0.00001097 Iteration 3 RMS(Cart)= 0.00002912 RMS(Int)= 0.00000161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 ITry= 1 IFail=0 DXMaxC= 9.30D-01 DCOld= 1.00D+10 DXMaxT= 2.35D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76831 -0.00409 -0.01321 0.00000 -0.01321 2.75510 R2 1.92076 -0.00452 -0.00915 0.00000 -0.00915 1.91161 R3 2.58585 -0.00411 -0.01081 0.00000 -0.01081 2.57504 R4 2.89399 0.00358 0.00094 0.00000 0.00094 2.89493 R5 2.89687 0.01196 0.02301 0.00000 0.02301 2.91988 R6 2.06688 -0.00094 -0.00265 0.00000 -0.00265 2.06424 R7 2.34556 0.00118 0.00627 0.00000 0.00627 2.35183 R8 2.52484 0.00177 0.00569 0.00000 0.00569 2.53053 R9 3.50905 -0.00386 -0.01093 0.00000 -0.01093 3.49812 R10 2.06899 -0.00066 -0.00207 0.00000 -0.00207 2.06692 R11 2.06052 0.00192 0.00580 0.00000 0.00580 2.06632 R12 4.42001 0.00676 -0.00159 0.00000 -0.00159 4.41841 R13 2.72979 0.01185 0.03289 0.00000 0.03289 2.76267 R14 1.93081 -0.00547 -0.00849 0.00000 -0.00849 1.92233 R15 2.54359 0.01353 0.02802 0.00000 0.02802 2.57161 R16 2.89072 0.01406 0.02688 0.00000 0.02688 2.91760 R17 2.89118 0.01326 0.02199 0.00000 0.02199 2.91317 R18 2.05468 0.00205 0.00583 0.00000 0.00583 2.06051 R19 2.30679 0.02052 0.01981 0.00000 0.01981 2.32660 R20 2.56864 -0.00619 -0.00592 0.00000 -0.00592 2.56271 R21 3.51567 -0.00879 -0.01758 0.00000 -0.01758 3.49809 R22 2.06383 0.00188 0.00507 0.00000 0.00507 2.06890 R23 2.06274 0.00043 0.00030 0.00000 0.00030 2.06304 R24 4.41634 0.00197 -0.01268 0.00000 -0.01268 4.40366 R25 2.74395 0.00221 0.00485 0.00000 0.00485 2.74880 R26 1.91722 -0.00276 -0.00538 0.00000 -0.00538 1.91184 R27 2.58672 0.00020 0.00046 0.00000 0.00046 2.58718 R28 2.92069 0.00047 -0.00889 0.00000 -0.00889 2.91180 R29 2.92930 0.00451 0.00740 0.00000 0.00740 2.93669 R30 2.06035 0.00245 0.00719 0.00000 0.00719 2.06754 R31 2.33137 0.00611 0.00695 0.00000 0.00695 2.33832 R32 2.54152 0.00126 -0.00181 0.00000 -0.00181 2.53971 R33 2.82274 -0.00140 0.00078 0.00000 0.00078 2.82353 R34 2.07487 -0.00047 -0.00164 0.00000 -0.00164 2.07323 R35 2.06713 0.00077 0.00254 0.00000 0.00254 2.06967 R36 2.63272 -0.00767 -0.01471 0.00000 -0.01471 2.61801 R37 2.57057 0.01156 0.02119 0.00000 0.02119 2.59176 R38 2.57260 -0.00879 -0.01941 0.00000 -0.01941 2.55320 R39 1.91438 -0.00063 -0.00144 0.00000 -0.00144 1.91293 R40 2.60328 0.00126 0.00832 0.00000 0.00832 2.61160 R41 2.04176 0.00001 -0.00052 0.00000 -0.00052 2.04124 R42 2.50478 0.00059 0.00081 0.00000 0.00081 2.50560 R43 2.03939 0.00018 0.00091 0.00000 0.00091 2.04029 R44 4.02622 -0.00088 0.00450 0.00000 0.00450 4.03072 R45 2.74927 -0.00098 -0.00550 0.00000 -0.00550 2.74377 R46 1.93216 -0.00381 -0.00342 0.00000 -0.00342 1.92874 R47 2.60200 -0.00525 -0.01321 0.00000 -0.01321 2.58879 R48 2.90596 0.00537 0.01157 0.00000 0.01157 2.91753 R49 2.93993 -0.00651 -0.00953 0.00000 -0.00953 2.93040 R50 2.07280 -0.00127 -0.00332 0.00000 -0.00332 2.06948 R51 2.32402 0.00288 0.00413 0.00000 0.00413 2.32814 R52 2.55308 -0.00002 -0.00247 0.00000 -0.00247 2.55061 R53 2.83406 -0.00484 -0.00984 0.00000 -0.00984 2.82422 R54 2.07596 -0.00179 -0.00479 0.00000 -0.00479 2.07117 R55 2.06222 0.00103 0.00353 0.00000 0.00353 2.06575 R56 2.62657 -0.00124 -0.00854 0.00000 -0.00854 2.61802 R57 2.60793 -0.01124 -0.01565 0.00000 -0.01565 2.59229 R58 2.54683 0.00405 0.00703 0.00000 0.00703 2.55386 R59 1.91495 -0.00116 -0.00224 0.00000 -0.00224 1.91272 R60 2.61878 -0.00381 -0.00617 0.00000 -0.00617 2.61261 R61 2.04194 -0.00097 -0.00288 0.00000 -0.00288 2.03906 R62 2.50037 0.00315 0.00753 0.00000 0.00753 2.50790 R63 2.04067 0.00004 -0.00058 0.00000 -0.00058 2.04009 R64 4.01687 -0.00247 -0.01385 0.00000 -0.01385 4.00302 R65 2.32585 0.00237 0.00373 0.00000 0.00373 2.32958 R66 2.86075 0.00296 0.00930 0.00000 0.00930 2.87005 R67 2.06711 0.00001 -0.00014 0.00000 -0.00014 2.06697 R68 2.06724 -0.00048 -0.00126 0.00000 -0.00126 2.06598 R69 2.06979 0.00014 0.00032 0.00000 0.00032 2.07011 R70 1.90328 0.00270 0.00530 0.00000 0.00530 1.90857 R71 1.91458 -0.00032 -0.00053 0.00000 -0.00053 1.91404 R72 2.34160 -0.00610 -0.00947 0.00000 -0.00947 2.33212 R73 2.87558 0.00040 -0.00200 0.00000 -0.00200 2.87358 R74 2.06941 -0.00053 -0.00133 0.00000 -0.00133 2.06808 R75 2.06843 -0.00074 -0.00209 0.00000 -0.00209 2.06633 R76 2.06862 0.00039 0.00123 0.00000 0.00123 2.06985 R77 1.91855 0.00133 0.00366 0.00000 0.00366 1.92221 R78 1.91438 -0.00167 -0.00277 0.00000 -0.00277 1.91161 R79 2.32486 -0.00050 0.00034 0.00000 0.00034 2.32520 R80 2.85757 0.00349 0.00742 0.00000 0.00742 2.86499 R81 2.06739 0.00012 -0.00028 0.00000 -0.00028 2.06711 R82 2.06863 -0.00125 -0.00301 0.00000 -0.00301 2.06562 R83 2.06851 0.00038 0.00109 0.00000 0.00109 2.06960 R84 1.90952 0.00001 0.00038 0.00000 0.00038 1.90989 R85 1.91298 -0.00101 -0.00152 0.00000 -0.00152 1.91147 R86 2.33207 -0.00488 -0.00308 0.00000 -0.00308 2.32899 R87 2.85720 0.00328 0.01203 0.00000 0.01203 2.86923 R88 2.06900 0.00073 0.00281 0.00000 0.00281 2.07181 R89 2.06079 0.00204 0.00328 0.00000 0.00328 2.06406 R90 2.06914 -0.00119 -0.00250 0.00000 -0.00250 2.06665 R91 1.90722 -0.00012 0.00075 0.00000 0.00075 1.90797 R92 1.90993 0.00018 0.00030 0.00000 0.00030 1.91023 A1 2.05333 -0.00152 -0.00929 0.00000 -0.00929 2.04404 A2 2.13842 0.00067 0.00316 0.00000 0.00316 2.14158 A3 2.08990 0.00084 0.00568 0.00000 0.00568 2.09559 A4 1.86849 -0.00134 0.00160 0.00000 0.00160 1.87009 A5 1.94685 -0.00355 -0.00646 0.00000 -0.00646 1.94039 A6 1.87022 0.00205 -0.00379 0.00000 -0.00379 1.86643 A7 1.93857 0.01203 0.00503 0.00000 0.00503 1.94360 A8 1.94356 -0.00643 -0.00610 0.00000 -0.00610 1.93746 A9 1.89541 -0.00320 0.00901 0.00000 0.00901 1.90443 A10 2.07350 0.01495 0.02209 0.00000 0.02209 2.09559 A11 2.06654 -0.00910 -0.01881 0.00000 -0.01881 2.04773 A12 2.14307 -0.00588 -0.00347 0.00000 -0.00347 2.13961 A13 1.92519 -0.00701 0.03691 0.00000 0.03691 1.96211 A14 1.88583 -0.00718 -0.01643 0.00000 -0.01643 1.86940 A15 1.91595 0.01020 -0.01178 0.00000 -0.01178 1.90417 A16 1.91827 0.00594 -0.00620 0.00000 -0.00620 1.91206 A17 1.94041 -0.00213 -0.01016 0.00000 -0.01017 1.93024 A18 1.87679 0.00027 0.00650 0.00000 0.00650 1.88329 A19 1.82131 0.03435 0.00484 0.00000 0.00484 1.82615 A20 2.04562 -0.00097 -0.00144 0.00000 -0.00144 2.04418 A21 2.14331 0.00293 0.00732 0.00000 0.00732 2.15064 A22 2.08969 -0.00189 -0.00268 0.00000 -0.00267 2.08702 A23 1.97627 -0.00375 -0.03392 0.00000 -0.03392 1.94235 A24 1.92436 -0.00902 -0.02519 0.00000 -0.02520 1.89916 A25 1.83542 0.00752 0.02679 0.00000 0.02680 1.86222 A26 1.92101 0.01866 0.06852 0.00000 0.06852 1.98953 A27 1.85854 -0.00956 -0.01847 0.00000 -0.01847 1.84007 A28 1.94617 -0.00474 -0.02024 0.00000 -0.02024 1.92593 A29 2.09605 -0.00265 0.01830 0.00000 0.01830 2.11435 A30 2.04599 0.00731 -0.02269 0.00000 -0.02269 2.02330 A31 2.14097 -0.00464 0.00456 0.00000 0.00456 2.14553 A32 1.96797 -0.00678 0.02596 0.00000 0.02596 1.99393 A33 1.89262 -0.00327 -0.01960 0.00000 -0.01961 1.87301 A34 1.89617 0.00878 0.01451 0.00000 0.01451 1.91067 A35 1.91805 0.00725 -0.00831 0.00000 -0.00831 1.90974 A36 1.91130 -0.00490 -0.01169 0.00000 -0.01169 1.89961 A37 1.87531 -0.00078 -0.00213 0.00000 -0.00213 1.87318 A38 1.78288 0.01273 -0.01795 0.00000 -0.01795 1.76493 A39 2.07148 0.00078 0.00247 0.00000 0.00247 2.07395 A40 2.11755 -0.00162 -0.01195 0.00000 -0.01195 2.10559 A41 2.07508 0.00078 0.00692 0.00000 0.00692 2.08200 A42 1.96922 -0.00038 0.00124 0.00000 0.00124 1.97046 A43 1.90146 -0.00262 -0.00390 0.00000 -0.00390 1.89756 A44 1.90067 0.00101 -0.00073 0.00000 -0.00073 1.89995 A45 1.93163 0.00490 0.01495 0.00000 0.01495 1.94659 A46 1.83601 -0.00210 -0.00455 0.00000 -0.00455 1.83147 A47 1.92388 -0.00082 -0.00757 0.00000 -0.00757 1.91631 A48 2.08702 0.00263 0.00329 0.00000 0.00329 2.09032 A49 2.03990 -0.00377 -0.00670 0.00000 -0.00670 2.03320 A50 2.15514 0.00116 0.00339 0.00000 0.00339 2.15854 A51 1.99530 0.00059 0.00973 0.00000 0.00973 2.00504 A52 1.88087 -0.00212 -0.00956 0.00000 -0.00956 1.87130 A53 1.90185 0.00203 0.00370 0.00000 0.00370 1.90555 A54 1.93050 0.00066 -0.00810 0.00000 -0.00810 1.92240 A55 1.88599 -0.00149 0.00073 0.00000 0.00074 1.88672 A56 1.86498 0.00037 0.00333 0.00000 0.00333 1.86831 A57 2.21488 -0.01035 -0.04993 0.00000 -0.04993 2.16494 A58 2.24523 0.00761 0.04391 0.00000 0.04392 2.28915 A59 1.82307 0.00274 0.00594 0.00000 0.00594 1.82901 A60 1.89415 -0.00006 0.00116 0.00000 0.00116 1.89530 A61 2.21132 -0.00044 -0.00471 0.00000 -0.00471 2.20660 A62 2.17760 0.00053 0.00360 0.00000 0.00360 2.18120 A63 1.93363 -0.00649 -0.01430 0.00000 -0.01430 1.91933 A64 2.23480 0.00365 0.00877 0.00000 0.00877 2.24358 A65 2.11475 0.00285 0.00552 0.00000 0.00552 2.12026 A66 1.91579 0.00521 0.01028 0.00000 0.01028 1.92607 A67 2.16775 -0.00328 -0.00529 0.00000 -0.00529 2.16246 A68 2.19963 -0.00193 -0.00499 0.00000 -0.00499 2.19464 A69 1.85806 -0.00142 -0.00307 0.00000 -0.00307 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0.00000 -0.01979 -2.60562 D167 3.11840 0.00201 -0.00136 0.00000 -0.00136 3.11704 D168 -0.03178 0.00017 -0.00474 0.00000 -0.00474 -0.03652 D169 0.00321 0.00197 0.00119 0.00000 0.00119 0.00440 D170 3.13622 0.00013 -0.00220 0.00000 -0.00220 3.13402 D171 -3.11437 -0.00155 0.00134 0.00000 0.00134 -3.11303 D172 -0.00350 -0.00046 0.01226 0.00000 0.01226 0.00875 D173 -0.00231 -0.00117 -0.00073 0.00000 -0.00073 -0.00303 D174 3.10856 -0.00008 0.01019 0.00000 0.01019 3.11875 D175 -0.00307 -0.00213 -0.00124 0.00000 -0.00124 -0.00431 D176 3.14154 -0.00117 -0.00652 0.00000 -0.00652 3.13502 D177 -3.13627 -0.00032 0.00218 0.00000 0.00218 -3.13409 D178 0.00835 0.00064 -0.00310 0.00000 -0.00310 0.00524 D179 0.00055 -0.00007 -0.00001 0.00000 -0.00001 0.00054 D180 -3.12671 0.00058 -0.00715 0.00000 -0.00715 -3.13386 D181 -3.11255 -0.00104 -0.01008 0.00000 -0.01008 -3.12264 D182 0.04338 -0.00040 -0.01722 0.00000 -0.01723 0.02616 D183 0.00156 0.00135 0.00076 0.00000 0.00076 0.00232 D184 3.12919 0.00052 0.00757 0.00000 0.00757 3.13677 D185 3.14005 0.00037 0.00619 0.00000 0.00619 -3.13695 D186 -0.01550 -0.00046 0.01300 0.00000 0.01300 -0.00250 D187 1.73219 -0.00625 0.03121 0.00000 0.03121 1.76340 D188 -2.14287 0.00338 -0.00175 0.00000 -0.00175 -2.14462 D189 -0.21653 -0.01010 0.00221 0.00000 0.00221 -0.21432 D190 -1.39240 -0.00538 0.02282 0.00000 0.02282 -1.36959 D191 1.01572 0.00425 -0.01014 0.00000 -0.01014 1.00558 D192 2.94206 -0.00923 -0.00619 0.00000 -0.00619 2.93587 D193 -2.23199 -0.00073 -0.04354 0.00000 -0.04354 -2.27554 D194 -0.10737 -0.00074 -0.04242 0.00000 -0.04242 -0.14979 D195 2.00752 -0.00050 -0.04135 0.00000 -0.04135 1.96617 D196 0.88072 0.00069 -0.00999 0.00000 -0.00999 0.87073 D197 3.00534 0.00068 -0.00886 0.00000 -0.00886 2.99648 D198 -1.16295 0.00092 -0.00780 0.00000 -0.00780 -1.17075 D199 -2.19619 -0.00035 -0.01299 0.00000 -0.01299 -2.20918 D200 -0.07359 -0.00033 -0.01161 0.00000 -0.01161 -0.08520 D201 2.04344 -0.00009 -0.00963 0.00000 -0.00963 2.03381 D202 0.93480 0.00021 0.00428 0.00000 0.00428 0.93907 D203 3.05740 0.00023 0.00566 0.00000 0.00566 3.06306 D204 -1.10875 0.00046 0.00764 0.00000 0.00763 -1.10112 D205 -2.14857 -0.00087 -0.08335 0.00000 -0.08335 -2.23193 D206 -0.02350 -0.00101 -0.08293 0.00000 -0.08293 -0.10644 D207 2.09358 -0.00079 -0.08408 0.00000 -0.08408 2.00950 D208 0.93993 0.00098 -0.03581 0.00000 -0.03581 0.90413 D209 3.06500 0.00084 -0.03539 0.00000 -0.03539 3.02962 D210 -1.10110 0.00107 -0.03653 0.00000 -0.03653 -1.13763 D211 -1.81515 -0.00022 -0.01156 0.00000 -0.01156 -1.82670 D212 0.29563 -0.00014 -0.01118 0.00000 -0.01118 0.28445 D213 2.42619 -0.00030 -0.00932 0.00000 -0.00932 2.41688 D214 1.28078 0.00021 -0.00049 0.00000 -0.00049 1.28029 D215 -2.89162 0.00029 -0.00012 0.00000 -0.00012 -2.89174 D216 -0.76106 0.00013 0.00175 0.00000 0.00175 -0.75932 Item Value Threshold Converged? Maximum Force 0.034355 0.000450 NO RMS Force 0.005049 0.000300 NO Maximum Displacement 0.929647 0.001800 NO RMS Displacement 0.212530 0.001200 NO Predicted change in Energy=-7.705974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:47:09 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.197254 5.081159 -0.605188 2 6 0 1.965719 5.069471 -1.385423 3 6 0 1.492903 6.521708 -1.504894 4 8 0 1.363838 7.221462 -0.483842 5 6 0 0.891405 4.180832 -0.719379 6 16 0 -0.610721 3.973440 -1.781109 7 1 0 3.240714 5.719729 0.178160 8 1 0 2.213974 4.656548 -2.365773 9 1 0 1.349056 3.204141 -0.537844 10 1 0 0.621511 4.610832 0.249068 11 7 0 -0.659644 9.030690 0.742995 12 6 0 -1.479941 8.034444 1.429936 13 6 0 -0.716369 7.397598 2.611077 14 8 0 -1.169000 7.433689 3.755467 15 6 0 -1.995499 7.015402 0.394450 16 16 0 -2.996553 5.636688 1.118082 17 1 0 0.075574 8.684112 0.131328 18 1 0 -2.314509 8.572495 1.880393 19 1 0 -2.604503 7.566298 -0.329602 20 1 0 -1.149989 6.589486 -0.149194 21 7 0 -2.903254 -3.717047 1.939230 22 6 0 -3.232900 -2.310014 1.773511 23 6 0 -4.104152 -2.040588 0.531507 24 8 0 -4.867498 -1.066837 0.516082 25 6 0 -1.913473 -1.489940 1.733427 26 6 0 -2.095764 -0.010245 1.634715 27 7 0 -2.590064 0.780336 2.659390 28 6 0 -1.861956 0.861103 0.601712 29 6 0 -2.649943 2.058815 2.226538 30 7 0 -2.216690 2.143210 0.976259 31 1 0 -1.931141 -3.996338 1.916157 32 1 0 -3.843925 -1.987636 2.621899 33 1 0 -1.347234 -1.741315 2.638871 34 1 0 -1.312633 -1.816594 0.877975 35 1 0 -2.854480 0.468257 3.585351 36 1 0 -1.469337 0.649053 -0.381991 37 1 0 -3.000167 2.883001 2.829667 38 7 0 -7.354730 0.307987 -0.318213 39 6 0 -7.738202 0.509114 -1.704080 40 6 0 -8.671176 -0.582064 -2.271964 41 8 0 -8.968111 -0.586295 -3.467638 42 6 0 -6.501681 0.647628 -2.629551 43 6 0 -5.606387 1.791588 -2.278312 44 7 0 -5.748379 3.076860 -2.775544 45 6 0 -4.538388 1.864550 -1.420503 46 6 0 -4.792918 3.860335 -2.228125 47 7 0 -4.038802 3.153424 -1.395755 48 1 0 -6.549159 -0.287146 -0.121780 49 1 0 -8.317746 1.437983 -1.729017 50 1 0 -5.917102 -0.277853 -2.574744 51 1 0 -6.865545 0.731854 -3.656920 52 1 0 -6.441391 3.385323 -3.445667 53 1 0 -4.117958 1.076368 -0.815278 54 1 0 -4.677549 4.909866 -2.453163 55 30 0 -2.391653 3.865343 -0.270013 56 6 0 4.229893 4.225471 -0.846589 57 8 0 4.206970 3.403149 -1.764716 58 6 0 5.413804 4.346626 0.096985 59 1 0 6.331376 4.414703 -0.494467 60 1 0 5.352721 5.209678 0.765302 61 1 0 5.478599 3.436724 0.703529 62 7 0 1.259851 6.992972 -2.736472 63 1 0 1.313635 6.400409 -3.552575 64 1 0 0.901404 7.933174 -2.852395 65 6 0 -0.878507 10.370453 0.837897 66 8 0 -1.766031 10.864409 1.538845 67 6 0 0.050969 11.237334 0.003079 68 1 0 0.514357 11.987540 0.651254 69 1 0 0.836076 10.670791 -0.505138 70 1 0 -0.540626 11.772732 -0.747307 71 7 0 0.467143 6.810705 2.304573 72 1 0 0.880100 6.858416 1.376209 73 1 0 1.028345 6.444634 3.062425 74 6 0 -3.845685 -4.607405 2.379069 75 8 0 -5.020429 -4.271918 2.525428 76 6 0 -3.352922 -6.013069 2.661569 77 1 0 -3.985698 -6.725853 2.124836 78 1 0 -2.310092 -6.173558 2.375973 79 1 0 -3.460884 -6.216701 3.732228 80 7 0 -3.934746 -2.871261 -0.511326 81 1 0 -3.367179 -3.703367 -0.428106 82 1 0 -4.491623 -2.746650 -1.346491 83 6 0 -7.807125 1.132545 0.677853 84 8 0 -8.661137 2.000344 0.486759 85 6 0 -7.215553 0.871666 2.051650 86 1 0 -7.963181 0.360966 2.669899 87 1 0 -6.311663 0.259662 2.013485 88 1 0 -6.995626 1.831223 2.527981 89 7 0 -9.133089 -1.486820 -1.383254 90 1 0 -8.870710 -1.443035 -0.409273 91 1 0 -9.775453 -2.203884 -1.691479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0685254 0.0270122 0.0233816 Leave Link 202 at Sun Jan 5 00:47:10 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7565.9865529269 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6804 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.15D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 485 GePol: Fraction of low-weight points (<1% of avg) = 7.13% GePol: Cavity surface area = 862.240 Ang**2 GePol: Cavity volume = 970.283 Ang**3 Leave Link 301 at Sun Jan 5 00:47:10 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26885 LenP2D= 82544. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:47:11 2025, MaxMem= 4026531840 cpu: 22.1 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:47:11 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.009657 0.004530 0.072586 Rot= 0.999983 0.002202 0.005409 -0.000643 Ang= 0.67 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.025175 0.035380 -0.062892 Rot= 0.999997 -0.001146 -0.001541 -0.001282 Ang= -0.26 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.61D-02 Max alpha theta= 3.255 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 00:47:12 2025, MaxMem= 4026531840 cpu: 26.0 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138883248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 6785. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 6788 3034. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 6785. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 5680 2453. E= -3298.68921762261 DIIS: error= 9.40D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68921762261 IErMin= 1 ErrMin= 9.40D-06 ErrMax= 9.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 86.025 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=9.65D-05 OVMax= 8.98D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 E= -3298.68921776069 Delta-E= -0.000000138087 Rises=F Damp=F DIIS: error= 7.24D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68921776069 IErMin= 2 ErrMin= 7.24D-06 ErrMax= 7.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-08 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D+00 0.649D+00 Coeff: 0.351D+00 0.649D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.30D-07 MaxDP=7.19D-05 DE=-1.38D-07 OVMax= 9.70D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.77D-07 CP: 1.00D+00 8.36D-01 E= -3298.68921777107 Delta-E= -0.000000010379 Rises=F Damp=F DIIS: error= 7.32D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68921777107 IErMin= 2 ErrMin= 7.24D-06 ErrMax= 7.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-08 BMatP= 6.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.807D-02 0.477D+00 0.515D+00 Coeff: 0.807D-02 0.477D+00 0.515D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=3.63D-05 DE=-1.04D-08 OVMax= 6.02D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 9.34D-01 5.44D-01 E= -3298.68921781436 Delta-E= -0.000000043286 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68921781436 IErMin= 4 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 5.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-02 0.244D+00 0.290D+00 0.476D+00 Coeff: -0.978D-02 0.244D+00 0.290D+00 0.476D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.26D-08 MaxDP=6.33D-06 DE=-4.33D-08 OVMax= 1.14D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.97D-08 CP: 1.00D+00 9.34D-01 5.73D-01 6.20D-01 E= -3298.68921781579 Delta-E= -0.000000001433 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68921781579 IErMin= 5 ErrMin= 2.94D-07 ErrMax= 2.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-11 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-02 0.769D-01 0.932D-01 0.230D+00 0.605D+00 Coeff: -0.501D-02 0.769D-01 0.932D-01 0.230D+00 0.605D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.47D-06 DE=-1.43D-09 OVMax= 2.04D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 8.74D-09 CP: 1.00D+00 9.37D-01 5.67D-01 6.33D-01 7.74D-01 E= -3298.68921781603 Delta-E= -0.000000000238 Rises=F Damp=F DIIS: error= 6.79D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68921781603 IErMin= 6 ErrMin= 6.79D-08 ErrMax= 6.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-12 BMatP= 8.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.187D-01 0.231D-01 0.771D-01 0.302D+00 0.581D+00 Coeff: -0.171D-02 0.187D-01 0.231D-01 0.771D-01 0.302D+00 0.581D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.10D-09 MaxDP=4.03D-07 DE=-2.38D-10 OVMax= 4.87D-07 Error on total polarization charges = 0.01300 SCF Done: E(RB3LYP) = -3298.68921782 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0283 KE= 3.207789859751D+03 PE=-2.290091186206D+04 EE= 8.828446231563D+03 Leave Link 502 at Sun Jan 5 00:48:04 2025, MaxMem= 4026531840 cpu: 1130.4 elap: 51.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:48:04 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 26885 LenP2D= 82544. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 311 Leave Link 701 at Sun Jan 5 00:48:07 2025, MaxMem= 4026531840 cpu: 71.1 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:48:07 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:48:19 2025, MaxMem= 4026531840 cpu: 301.8 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.15746904D+00-9.25665971D+00-1.64452106D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000031078 0.000180800 0.000099154 2 6 0.000026956 -0.000131373 -0.000053839 3 6 -0.000145764 -0.000268986 -0.000564936 4 8 0.000338400 0.000284502 0.000118526 5 6 0.000149113 -0.000088652 -0.000017564 6 16 -0.000404176 -0.000001976 -0.000286914 7 1 0.000021886 -0.000034459 -0.000041982 8 1 0.000000135 0.000048541 -0.000049652 9 1 -0.000012913 0.000041805 -0.000033062 10 1 -0.000058303 0.000004774 -0.000051128 11 7 -0.000467793 0.000256977 -0.000359553 12 6 0.000337213 0.000359464 -0.000017979 13 6 0.000119091 -0.000302428 -0.000489051 14 8 -0.000303788 -0.000102642 0.000577937 15 6 0.000171519 -0.000082947 0.000037417 16 16 -0.000165724 0.000358562 0.000005104 17 1 0.000103526 -0.000052562 0.000191545 18 1 -0.000058161 -0.000062812 0.000058238 19 1 -0.000036495 0.000011643 0.000042514 20 1 -0.000019766 -0.000018977 0.000024813 21 7 -0.000021658 -0.000009650 -0.000058759 22 6 0.000050967 0.000000330 -0.000099774 23 6 -0.000048480 -0.000171914 0.000073474 24 8 0.000100928 0.000039361 -0.000006463 25 6 -0.000017721 0.000023975 0.000091269 26 6 -0.000078769 -0.000002347 0.000217086 27 7 -0.000028262 0.000072512 -0.000150666 28 6 0.000208202 0.000096021 -0.000415610 29 6 -0.000103599 -0.000365254 -0.000059051 30 7 -0.000032775 0.000527510 0.000704393 31 1 0.000019860 0.000047903 0.000064986 32 1 0.000014585 0.000090497 0.000056834 33 1 -0.000003181 -0.000031462 0.000039880 34 1 0.000060150 0.000062148 -0.000020975 35 1 0.000001085 -0.000078248 -0.000029945 36 1 0.000000694 -0.000022024 0.000006832 37 1 0.000049787 0.000005693 0.000048668 38 7 -0.000166123 -0.000032223 0.000043307 39 6 0.000099661 0.000241869 -0.000018951 40 6 0.000037232 0.000056599 0.000058375 41 8 0.000003646 -0.000008242 -0.000047671 42 6 0.000083521 -0.000129570 -0.000003694 43 6 -0.000179127 0.000042462 0.000109472 44 7 0.000097994 -0.000079253 -0.000009612 45 6 -0.000083924 0.000047797 -0.000056904 46 6 -0.000140312 0.000111752 0.000155386 47 7 -0.000193733 0.000034985 -0.000113437 48 1 0.000001532 0.000016152 -0.000115895 49 1 -0.000030856 0.000021970 0.000029914 50 1 -0.000035157 0.000004128 -0.000012491 51 1 0.000029312 0.000017585 -0.000084150 52 1 0.000012625 -0.000089907 -0.000009282 53 1 0.000053607 0.000002113 -0.000068676 54 1 0.000020362 -0.000013529 -0.000029325 55 30 0.000650789 -0.000618846 0.000116857 56 6 0.000059730 0.000074061 -0.000060136 57 8 -0.000073452 -0.000040041 0.000038044 58 6 -0.000104193 0.000037506 0.000081516 59 1 0.000032278 -0.000012365 -0.000012775 60 1 0.000015704 -0.000013261 0.000008801 61 1 0.000045567 -0.000010153 -0.000060305 62 7 0.000178732 0.000031177 0.000233217 63 1 -0.000039256 -0.000089530 -0.000044764 64 1 0.000027872 0.000020595 -0.000012808 65 6 0.000106860 -0.000311634 0.000058647 66 8 -0.000082329 0.000125307 0.000033309 67 6 0.000010335 0.000010923 -0.000057964 68 1 0.000009340 0.000008043 0.000009127 69 1 0.000010145 0.000005881 -0.000017812 70 1 -0.000007868 0.000017920 0.000041635 71 7 -0.000032781 -0.000077087 0.000200648 72 1 0.000059516 0.000103974 -0.000159445 73 1 -0.000142898 -0.000060866 0.000012785 74 6 -0.000079499 -0.000023249 -0.000137559 75 8 0.000049743 0.000002480 0.000071502 76 6 0.000078564 -0.000009264 0.000076271 77 1 -0.000025630 -0.000005175 0.000005293 78 1 -0.000035141 -0.000040386 0.000007216 79 1 -0.000021731 -0.000008458 0.000002961 80 7 0.000003638 0.000047274 0.000034316 81 1 0.000048876 0.000037384 -0.000032908 82 1 0.000013250 0.000004823 0.000016150 83 6 -0.000275763 -0.000213369 -0.000003900 84 8 0.000119169 0.000035887 -0.000031236 85 6 0.000031677 -0.000008205 -0.000018482 86 1 -0.000033160 0.000061539 -0.000007857 87 1 0.000014295 0.000022482 0.000038702 88 1 0.000048489 -0.000009314 0.000032020 89 7 -0.000065195 -0.000022293 0.000056865 90 1 0.000030157 0.000006101 0.000010976 91 1 0.000028219 -0.000008852 -0.000007043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704393 RMS 0.000146058 Leave Link 716 at Sun Jan 5 00:48:19 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 0.002223907 RMS 0.000282615 Search for a local minimum. Step number 62 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28262D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 50 51 52 53 54 55 58 60 61 62 56 ITU= 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 ITU= 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94116. Iteration 1 RMS(Cart)= 0.00330937 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.46D-02 DCOld= 1.00D+10 DXMaxT= 2.35D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75510 0.00003 -0.00020 0.00000 -0.00020 2.75490 R2 1.91161 -0.00005 -0.00014 0.00000 -0.00014 1.91147 R3 2.57504 -0.00005 -0.00017 0.00000 -0.00017 2.57487 R4 2.89493 -0.00011 0.00001 0.00000 0.00001 2.89495 R5 2.91988 0.00041 0.00035 0.00000 0.00035 2.92024 R6 2.06424 0.00002 -0.00004 0.00000 -0.00004 2.06420 R7 2.35183 0.00022 0.00010 0.00000 0.00010 2.35192 R8 2.53053 -0.00021 0.00009 0.00000 0.00009 2.53062 R9 3.49812 0.00017 -0.00017 0.00000 -0.00017 3.49795 R10 2.06692 -0.00005 -0.00003 0.00000 -0.00003 2.06689 R11 2.06632 -0.00003 0.00009 0.00000 0.00009 2.06641 R12 4.41841 0.00044 -0.00002 0.00000 -0.00002 4.41839 R13 2.76267 -0.00010 0.00051 0.00000 0.00051 2.76318 R14 1.92233 -0.00002 -0.00013 0.00000 -0.00013 1.92220 R15 2.57161 -0.00014 0.00043 0.00000 0.00043 2.57204 R16 2.91760 0.00015 0.00041 0.00000 0.00041 2.91801 R17 2.91317 -0.00010 0.00034 0.00000 0.00034 2.91351 R18 2.06051 0.00004 0.00009 0.00000 0.00009 2.06060 R19 2.32660 0.00065 0.00030 0.00000 0.00030 2.32690 R20 2.56271 -0.00011 -0.00009 0.00000 -0.00009 2.56262 R21 3.49809 -0.00034 -0.00027 0.00000 -0.00027 3.49782 R22 2.06890 -0.00000 0.00008 0.00000 0.00008 2.06898 R23 2.06304 -0.00002 0.00000 0.00000 0.00000 2.06305 R24 4.40366 0.00038 -0.00019 0.00000 -0.00019 4.40346 R25 2.74880 0.00004 0.00007 0.00000 0.00007 2.74888 R26 1.91184 0.00000 -0.00008 0.00000 -0.00008 1.91176 R27 2.58718 0.00009 0.00001 0.00000 0.00001 2.58719 R28 2.91180 -0.00014 -0.00014 0.00000 -0.00014 2.91166 R29 2.93669 -0.00011 0.00011 0.00000 0.00011 2.93681 R30 2.06754 0.00006 0.00011 0.00000 0.00011 2.06765 R31 2.33832 -0.00003 0.00011 0.00000 0.00011 2.33843 R32 2.53971 -0.00006 -0.00003 0.00000 -0.00003 2.53968 R33 2.82353 -0.00002 0.00001 0.00000 0.00001 2.82354 R34 2.07323 0.00004 -0.00003 0.00000 -0.00003 2.07321 R35 2.06967 0.00003 0.00004 0.00000 0.00004 2.06971 R36 2.61801 -0.00021 -0.00023 0.00000 -0.00023 2.61778 R37 2.59176 0.00022 0.00033 0.00000 0.00033 2.59208 R38 2.55320 -0.00015 -0.00030 0.00000 -0.00030 2.55290 R39 1.91293 -0.00000 -0.00002 0.00000 -0.00002 1.91291 R40 2.61160 0.00016 0.00013 0.00000 0.00013 2.61173 R41 2.04124 -0.00000 -0.00001 0.00000 -0.00001 2.04124 R42 2.50560 0.00001 0.00001 0.00000 0.00001 2.50561 R43 2.04029 0.00002 0.00001 0.00000 0.00001 2.04031 R44 4.03072 0.00007 0.00007 0.00000 0.00007 4.03079 R45 2.74377 -0.00014 -0.00008 0.00000 -0.00008 2.74368 R46 1.92874 -0.00003 -0.00005 0.00000 -0.00005 1.92869 R47 2.58879 -0.00004 -0.00020 0.00000 -0.00020 2.58859 R48 2.91753 -0.00006 0.00018 0.00000 0.00018 2.91771 R49 2.93040 0.00008 -0.00015 0.00000 -0.00015 2.93025 R50 2.06948 0.00003 -0.00005 0.00000 -0.00005 2.06943 R51 2.32814 0.00005 0.00006 0.00000 0.00006 2.32821 R52 2.55061 0.00005 -0.00004 0.00000 -0.00004 2.55057 R53 2.82422 0.00004 -0.00015 0.00000 -0.00015 2.82407 R54 2.07117 -0.00002 -0.00007 0.00000 -0.00007 2.07110 R55 2.06575 0.00007 0.00005 0.00000 0.00005 2.06581 R56 2.61802 -0.00023 -0.00013 0.00000 -0.00013 2.61789 R57 2.59229 0.00028 -0.00024 0.00000 -0.00024 2.59205 R58 2.55386 -0.00017 0.00011 0.00000 0.00011 2.55397 R59 1.91272 -0.00003 -0.00003 0.00000 -0.00003 1.91268 R60 2.61261 0.00023 -0.00009 0.00000 -0.00009 2.61251 R61 2.03906 -0.00002 -0.00004 0.00000 -0.00004 2.03901 R62 2.50790 0.00000 0.00012 0.00000 0.00012 2.50801 R63 2.04009 -0.00000 -0.00001 0.00000 -0.00001 2.04008 R64 4.00302 0.00043 -0.00021 0.00000 -0.00021 4.00281 R65 2.32958 -0.00000 0.00006 0.00000 0.00006 2.32963 R66 2.87005 0.00002 0.00014 0.00000 0.00014 2.87020 R67 2.06697 0.00003 -0.00000 0.00000 -0.00000 2.06697 R68 2.06598 -0.00000 -0.00002 0.00000 -0.00002 2.06596 R69 2.07011 -0.00002 0.00000 0.00000 0.00000 2.07011 R70 1.90857 0.00008 0.00008 0.00000 0.00008 1.90866 R71 1.91404 0.00001 -0.00001 0.00000 -0.00001 1.91403 R72 2.33212 0.00013 -0.00015 0.00000 -0.00015 2.33198 R73 2.87358 0.00005 -0.00003 0.00000 -0.00003 2.87355 R74 2.06808 0.00002 -0.00002 0.00000 -0.00002 2.06806 R75 2.06633 0.00001 -0.00003 0.00000 -0.00003 2.06630 R76 2.06985 -0.00002 0.00002 0.00000 0.00002 2.06986 R77 1.92221 0.00017 0.00006 0.00000 0.00006 1.92226 R78 1.91161 -0.00005 -0.00004 0.00000 -0.00004 1.91157 R79 2.32520 -0.00004 0.00001 0.00000 0.00001 2.32521 R80 2.86499 0.00007 0.00011 0.00000 0.00011 2.86510 R81 2.06711 0.00002 -0.00000 0.00000 -0.00000 2.06711 R82 2.06562 -0.00003 -0.00005 0.00000 -0.00005 2.06557 R83 2.06960 0.00001 0.00002 0.00000 0.00002 2.06962 R84 1.90989 -0.00001 0.00001 0.00000 0.00001 1.90990 R85 1.91147 -0.00002 -0.00002 0.00000 -0.00002 1.91144 R86 2.32899 -0.00005 -0.00005 0.00000 -0.00005 2.32894 R87 2.86923 0.00004 0.00019 0.00000 0.00019 2.86942 R88 2.07181 -0.00001 0.00004 0.00000 0.00004 2.07185 R89 2.06406 -0.00000 0.00005 0.00000 0.00005 2.06411 R90 2.06665 0.00001 -0.00004 0.00000 -0.00004 2.06661 R91 1.90797 0.00001 0.00001 0.00000 0.00001 1.90798 R92 1.91023 -0.00001 0.00000 0.00000 0.00000 1.91023 A1 2.04404 0.00004 -0.00014 0.00000 -0.00014 2.04389 A2 2.14158 -0.00003 0.00005 0.00000 0.00005 2.14163 A3 2.09559 -0.00001 0.00009 0.00000 0.00009 2.09567 A4 1.87009 -0.00046 0.00002 0.00000 0.00002 1.87012 A5 1.94039 -0.00016 -0.00010 0.00000 -0.00010 1.94029 A6 1.86643 0.00024 -0.00006 0.00000 -0.00006 1.86638 A7 1.94360 0.00090 0.00008 0.00000 0.00008 1.94367 A8 1.93746 -0.00025 -0.00009 0.00000 -0.00009 1.93736 A9 1.90443 -0.00029 0.00014 0.00000 0.00014 1.90456 A10 2.09559 0.00011 0.00034 0.00000 0.00034 2.09593 A11 2.04773 -0.00010 -0.00029 0.00000 -0.00029 2.04744 A12 2.13961 -0.00001 -0.00005 0.00000 -0.00005 2.13955 A13 1.96211 0.00014 0.00057 0.00000 0.00057 1.96267 A14 1.86940 -0.00054 -0.00025 0.00000 -0.00025 1.86914 A15 1.90417 0.00048 -0.00018 0.00000 -0.00018 1.90399 A16 1.91206 0.00003 -0.00009 0.00000 -0.00009 1.91197 A17 1.93024 -0.00016 -0.00016 0.00000 -0.00016 1.93009 A18 1.88329 0.00004 0.00010 0.00000 0.00010 1.88339 A19 1.82615 0.00198 0.00007 0.00000 0.00007 1.82622 A20 2.04418 -0.00007 -0.00003 0.00000 -0.00003 2.04415 A21 2.15064 0.00002 0.00011 0.00000 0.00011 2.15075 A22 2.08702 0.00006 -0.00005 0.00000 -0.00005 2.08697 A23 1.94235 0.00054 -0.00052 0.00000 -0.00052 1.94183 A24 1.89916 0.00031 -0.00038 0.00000 -0.00038 1.89878 A25 1.86222 -0.00016 0.00041 0.00000 0.00041 1.86262 A26 1.98953 -0.00077 0.00106 0.00000 0.00106 1.99058 A27 1.84007 0.00004 -0.00028 0.00000 -0.00028 1.83979 A28 1.92593 0.00006 -0.00031 0.00000 -0.00031 1.92562 A29 2.11435 -0.00007 0.00028 0.00000 0.00028 2.11463 A30 2.02330 0.00014 -0.00035 0.00000 -0.00035 2.02295 A31 2.14553 -0.00007 0.00007 0.00000 0.00007 2.14560 A32 1.99393 -0.00174 0.00040 0.00000 0.00040 1.99433 A33 1.87301 0.00032 -0.00030 0.00000 -0.00030 1.87271 A34 1.91067 0.00055 0.00022 0.00000 0.00022 1.91090 A35 1.90974 0.00061 -0.00013 0.00000 -0.00013 1.90961 A36 1.89961 0.00046 -0.00019 0.00000 -0.00019 1.89942 A37 1.87318 -0.00012 -0.00003 0.00000 -0.00003 1.87314 A38 1.76493 0.00222 -0.00028 0.00000 -0.00028 1.76465 A39 2.07395 0.00001 0.00004 0.00000 0.00004 2.07399 A40 2.10559 -0.00010 -0.00018 0.00000 -0.00018 2.10541 A41 2.08200 0.00008 0.00011 0.00000 0.00011 2.08211 A42 1.97046 0.00002 0.00002 0.00000 0.00002 1.97048 A43 1.89756 0.00015 -0.00006 0.00000 -0.00006 1.89750 A44 1.89995 -0.00005 -0.00001 0.00000 -0.00001 1.89993 A45 1.94659 -0.00016 0.00023 0.00000 0.00023 1.94682 A46 1.83147 0.00007 -0.00007 0.00000 -0.00007 1.83140 A47 1.91631 -0.00004 -0.00012 0.00000 -0.00012 1.91619 A48 2.09032 -0.00005 0.00005 0.00000 0.00005 2.09037 A49 2.03320 0.00002 -0.00010 0.00000 -0.00010 2.03310 A50 2.15854 0.00002 0.00005 0.00000 0.00005 2.15859 A51 2.00504 -0.00006 0.00015 0.00000 0.00015 2.00519 A52 1.87130 0.00001 -0.00015 0.00000 -0.00015 1.87116 A53 1.90555 0.00006 0.00006 0.00000 0.00006 1.90561 A54 1.92240 0.00001 -0.00012 0.00000 -0.00012 1.92227 A55 1.88672 -0.00000 0.00001 0.00000 0.00001 1.88673 A56 1.86831 -0.00001 0.00005 0.00000 0.00005 1.86836 A57 2.16494 -0.00023 -0.00077 0.00000 -0.00077 2.16417 A58 2.28915 0.00019 0.00068 0.00000 0.00068 2.28982 A59 1.82901 0.00004 0.00009 0.00000 0.00009 1.82910 A60 1.89530 0.00007 0.00002 0.00000 0.00002 1.89532 A61 2.20660 -0.00011 -0.00007 0.00000 -0.00007 2.20653 A62 2.18120 0.00004 0.00006 0.00000 0.00006 2.18126 A63 1.91933 -0.00013 -0.00022 0.00000 -0.00022 1.91911 A64 2.24358 0.00004 0.00013 0.00000 0.00013 2.24371 A65 2.12026 0.00009 0.00008 0.00000 0.00008 2.12035 A66 1.92607 0.00007 0.00016 0.00000 0.00016 1.92623 A67 2.16246 -0.00006 -0.00008 0.00000 -0.00008 2.16238 A68 2.19464 -0.00001 -0.00008 0.00000 -0.00008 2.19457 A69 1.85499 -0.00004 -0.00005 0.00000 -0.00005 1.85494 A70 2.22904 -0.00022 0.00083 0.00000 0.00083 2.22987 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D204 -1.10112 0.00003 0.00012 0.00000 0.00012 -1.10100 D205 -2.23193 -0.00005 -0.00128 0.00000 -0.00128 -2.23321 D206 -0.10644 -0.00004 -0.00128 0.00000 -0.00128 -0.10771 D207 2.00950 -0.00001 -0.00129 0.00000 -0.00129 2.00821 D208 0.90413 0.00001 -0.00055 0.00000 -0.00055 0.90358 D209 3.02962 0.00002 -0.00054 0.00000 -0.00054 3.02907 D210 -1.13763 0.00005 -0.00056 0.00000 -0.00056 -1.13819 D211 -1.82670 -0.00008 -0.00018 0.00000 -0.00018 -1.82688 D212 0.28445 -0.00005 -0.00017 0.00000 -0.00017 0.28428 D213 2.41688 -0.00006 -0.00014 0.00000 -0.00014 2.41673 D214 1.28029 -0.00000 -0.00001 0.00000 -0.00001 1.28028 D215 -2.89174 0.00003 -0.00000 0.00000 -0.00000 -2.89174 D216 -0.75932 0.00003 0.00003 0.00000 0.00003 -0.75929 Item Value Threshold Converged? Maximum Force 0.002224 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.014586 0.001800 NO RMS Displacement 0.003310 0.001200 NO Predicted change in Energy=-1.669980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:48:19 2025, MaxMem= 4026531840 cpu: 2.3 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.195783 5.083076 -0.607097 2 6 0 1.964487 5.072389 -1.387522 3 6 0 1.492074 6.524854 -1.505893 4 8 0 1.363153 7.224251 -0.484515 5 6 0 0.889784 4.183301 -0.722271 6 16 0 -0.612693 3.976641 -1.783492 7 1 0 3.239205 5.721110 0.176593 8 1 0 2.212898 4.660337 -2.368175 9 1 0 1.347434 3.206457 -0.541653 10 1 0 0.620096 4.612622 0.246587 11 7 0 -0.657998 9.028819 0.745499 12 6 0 -1.479573 8.032910 1.431971 13 6 0 -0.716465 7.395841 2.613578 14 8 0 -1.169300 7.431884 3.758064 15 6 0 -1.995765 7.015036 0.395386 16 16 0 -2.998742 5.636750 1.116803 17 1 0 0.077234 8.681772 0.134230 18 1 0 -2.314057 8.571198 1.882413 19 1 0 -2.603841 7.567385 -0.328402 20 1 0 -1.150603 6.588578 -0.148378 21 7 0 -2.905381 -3.716071 1.941389 22 6 0 -3.234749 -2.309118 1.774106 23 6 0 -4.106245 -2.040928 0.532095 24 8 0 -4.869887 -1.067349 0.515955 25 6 0 -1.915053 -1.489410 1.733086 26 6 0 -2.096730 -0.009739 1.632801 27 7 0 -2.591321 0.781123 2.656957 28 6 0 -1.862497 0.861276 0.599384 29 6 0 -2.651017 2.059319 2.223737 30 7 0 -2.217416 2.143513 0.973559 31 1 0 -1.933375 -3.995606 1.918666 32 1 0 -3.845563 -1.985615 2.622294 33 1 0 -1.349045 -1.739933 2.638894 34 1 0 -1.314210 -1.817218 0.878050 35 1 0 -2.856084 0.469283 3.582887 36 1 0 -1.469674 0.648918 -0.384167 37 1 0 -3.001410 2.883656 2.826573 38 7 0 -7.351504 0.306294 -0.319572 39 6 0 -7.736713 0.507132 -1.704952 40 6 0 -8.669339 -0.584798 -2.272217 41 8 0 -8.967486 -0.588790 -3.467626 42 6 0 -6.501050 0.646909 -2.631249 43 6 0 -5.606654 1.791524 -2.280200 44 7 0 -5.749651 3.076751 -2.777068 45 6 0 -4.538604 1.864952 -1.422697 46 6 0 -4.794565 3.860827 -2.229715 47 7 0 -4.039817 3.154077 -1.397682 48 1 0 -6.545255 -0.288244 -0.124265 49 1 0 -8.317044 1.435495 -1.729246 50 1 0 -5.915658 -0.278043 -2.576974 51 1 0 -6.865587 0.731004 -3.658420 52 1 0 -6.443052 3.384771 -3.446963 53 1 0 -4.117480 1.076835 -0.817912 54 1 0 -4.679893 4.910466 -2.454580 55 30 0 -2.392996 3.866260 -0.271840 56 6 0 4.228044 4.227129 -0.848706 57 8 0 4.204840 3.405124 -1.767150 58 6 0 5.411742 4.346958 0.095426 59 1 0 6.329609 4.414324 -0.495649 60 1 0 5.351208 5.209880 0.763945 61 1 0 5.475487 3.436843 0.701766 62 7 0 1.259351 6.996824 -2.737314 63 1 0 1.312928 6.404562 -3.553703 64 1 0 0.901167 7.937180 -2.852751 65 6 0 -0.875324 10.369017 0.841054 66 8 0 -1.762616 10.863418 1.541846 67 6 0 0.055297 11.235354 0.006976 68 1 0 0.519186 11.984783 0.655673 69 1 0 0.840008 10.668306 -0.501252 70 1 0 -0.535513 11.771736 -0.743340 71 7 0 0.467142 6.809212 2.307155 72 1 0 0.880403 6.857401 1.378918 73 1 0 1.028180 6.443059 3.065058 74 6 0 -3.848115 -4.605533 2.382403 75 8 0 -5.022583 -4.269053 2.528720 76 6 0 -3.356143 -6.011080 2.667179 77 1 0 -3.989978 -6.724429 2.132455 78 1 0 -2.313737 -6.172954 2.380912 79 1 0 -3.463216 -6.212539 3.738347 80 7 0 -3.936721 -2.872465 -0.510011 81 1 0 -3.368833 -3.704289 -0.426123 82 1 0 -4.493693 -2.748788 -1.345237 83 6 0 -7.802976 1.130397 0.677141 84 8 0 -8.657739 1.997698 0.487309 85 6 0 -7.209115 0.869776 2.050107 86 1 0 -7.955462 0.358640 2.669584 87 1 0 -6.304925 0.258254 2.010606 88 1 0 -6.989042 1.829460 2.526067 89 7 0 -9.129994 -1.490039 -1.383378 90 1 0 -8.866770 -1.446378 -0.409613 91 1 0 -9.772194 -2.207400 -1.691259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0685680 0.0270051 0.0233866 Leave Link 202 at Sun Jan 5 00:48:20 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7566.4264578804 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6806 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.14D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 489 GePol: Fraction of low-weight points (<1% of avg) = 7.18% GePol: Cavity surface area = 862.227 Ang**2 GePol: Cavity volume = 970.230 Ang**3 Leave Link 301 at Sun Jan 5 00:48:20 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26886 LenP2D= 82550. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:48:21 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:48:21 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.009292 0.005042 0.071618 Rot= 0.999983 0.002183 0.005385 -0.000663 Ang= 0.67 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000368 0.000515 -0.000968 Rot= 1.000000 -0.000018 -0.000024 -0.000020 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.88D-02 Max alpha theta= 0.052 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 00:48:22 2025, MaxMem= 4026531840 cpu: 26.1 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138964908. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 6802. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 4676 1702. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 6802. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 5329 4734. E= -3298.68921513552 DIIS: error= 1.71D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68921513552 IErMin= 1 ErrMin= 1.71D-06 ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-09 BMatP= 7.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 86.044 Goal= None Shift= 0.000 RMSDP=4.73D-07 MaxDP=4.60D-05 OVMax= 4.09D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 4.73D-07 CP: 1.00D+00 E= -3298.68921514649 Delta-E= -0.000000010961 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68921514649 IErMin= 2 ErrMin= 1.60D-06 ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 7.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D+00 0.590D+00 Coeff: 0.410D+00 0.590D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=1.77D-05 DE=-1.10D-08 OVMax= 2.07D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 8.39D-01 E= -3298.68921514940 Delta-E= -0.000000002910 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68921514940 IErMin= 3 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 4.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D+00 0.391D+00 0.487D+00 Coeff: 0.122D+00 0.391D+00 0.487D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=6.63D-06 DE=-2.91D-09 OVMax= 1.00D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.72D-08 CP: 1.00D+00 8.70D-01 7.78D-01 E= -3298.68921515066 Delta-E= -0.000000001264 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68921515066 IErMin= 4 ErrMin= 2.26D-07 ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-11 BMatP= 1.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.900D-02 0.115D+00 0.217D+00 0.659D+00 Coeff: 0.900D-02 0.115D+00 0.217D+00 0.659D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=1.52D-06 DE=-1.26D-09 OVMax= 2.38D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 8.82D-01 7.97D-01 8.00D-01 E= -3298.68921515044 Delta-E= 0.000000000222 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -3298.68921515066 IErMin= 5 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 9.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-02 0.283D-01 0.690D-01 0.373D+00 0.535D+00 Coeff: -0.506D-02 0.283D-01 0.690D-01 0.373D+00 0.535D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.09D-09 MaxDP=5.61D-07 DE= 2.22D-10 OVMax= 8.46D-07 Error on total polarization charges = 0.01300 SCF Done: E(RB3LYP) = -3298.68921515 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0283 KE= 3.207788927397D+03 PE=-2.290178431706D+04 EE= 8.828879716631D+03 Leave Link 502 at Sun Jan 5 00:49:08 2025, MaxMem= 4026531840 cpu: 996.6 elap: 46.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:49:08 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= 42778 NPrTT= 267116 LenC2= 26886 LenP2D= 82550. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 310 Leave Link 701 at Sun Jan 5 00:49:11 2025, MaxMem= 4026531840 cpu: 71.1 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:49:11 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:49:24 2025, MaxMem= 4026531840 cpu: 302.4 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.16515641D+00-9.26306121D+00-1.64398255D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000046350 0.000204999 0.000099087 2 6 -0.000076695 -0.000145771 -0.000033011 3 6 -0.000151985 -0.000202993 -0.000601276 4 8 0.000374688 0.000137071 0.000135031 5 6 0.000205160 -0.000044980 0.000009569 6 16 -0.000396400 0.000000290 -0.000314840 7 1 0.000043048 0.000009689 0.000011652 8 1 -0.000019964 0.000033650 -0.000063882 9 1 -0.000011626 0.000035378 -0.000014554 10 1 -0.000038335 -0.000017766 -0.000067989 11 7 -0.000627918 0.000430694 -0.000221362 12 6 0.000378530 0.000452318 -0.000031516 13 6 -0.000042303 -0.000279027 -0.000442678 14 8 -0.000214218 -0.000129228 0.000304255 15 6 0.000228094 -0.000033469 0.000084757 16 16 -0.000172857 0.000350322 0.000066896 17 1 0.000139013 -0.000072743 0.000123331 18 1 -0.000019920 -0.000033412 0.000021930 19 1 -0.000011326 0.000004757 0.000059969 20 1 -0.000006307 0.000013017 0.000032548 21 7 -0.000055682 -0.000003135 -0.000086869 22 6 0.000063657 0.000030576 -0.000021973 23 6 -0.000028946 -0.000183036 0.000027377 24 8 0.000252323 -0.000053907 -0.000000032 25 6 0.000010128 0.000013272 0.000001331 26 6 -0.000074187 -0.000027229 0.000117402 27 7 -0.000030938 0.000054237 -0.000118535 28 6 0.000151151 0.000033184 -0.000276183 29 6 -0.000132906 -0.000201902 -0.000054376 30 7 -0.000011858 0.000474911 0.000706730 31 1 0.000059440 0.000033599 0.000059113 32 1 0.000033818 0.000068567 0.000031562 33 1 0.000009652 -0.000036014 0.000040646 34 1 0.000053560 0.000052976 -0.000008095 35 1 0.000000374 -0.000076629 -0.000016995 36 1 0.000004553 -0.000025509 0.000009676 37 1 0.000051790 0.000010073 0.000039388 38 7 -0.000223769 -0.000081101 -0.000005072 39 6 0.000070572 0.000230894 0.000011385 40 6 0.000014200 0.000134016 0.000015643 41 8 0.000033584 -0.000022121 -0.000012786 42 6 0.000031300 -0.000135192 -0.000084992 43 6 -0.000212972 0.000018562 0.000065971 44 7 0.000109464 -0.000021653 -0.000020463 45 6 -0.000004779 0.000045716 -0.000003979 46 6 -0.000144635 0.000018083 0.000179883 47 7 -0.000196127 0.000104523 -0.000142384 48 1 0.000002559 -0.000031711 -0.000079316 49 1 -0.000051121 0.000032609 0.000020593 50 1 -0.000015497 -0.000018441 -0.000014849 51 1 0.000033427 0.000018389 -0.000070278 52 1 0.000006362 -0.000071138 -0.000020596 53 1 0.000062580 -0.000001478 -0.000053764 54 1 0.000019236 -0.000013251 -0.000025587 55 30 0.000653454 -0.000623206 0.000092837 56 6 0.000108717 -0.000041680 -0.000033637 57 8 -0.000059459 0.000002838 0.000046819 58 6 -0.000118043 0.000043984 0.000043857 59 1 0.000032264 -0.000009831 -0.000012875 60 1 0.000012528 -0.000005587 0.000010490 61 1 0.000036606 -0.000010524 -0.000064235 62 7 0.000169323 0.000001548 0.000253832 63 1 -0.000042206 -0.000060293 -0.000017581 64 1 0.000024398 0.000023533 -0.000024202 65 6 0.000113983 -0.000572309 0.000025174 66 8 -0.000137818 0.000193173 0.000090541 67 6 0.000011484 0.000004887 -0.000060304 68 1 0.000014303 0.000012853 0.000014452 69 1 0.000015365 -0.000004825 -0.000021679 70 1 -0.000007396 0.000011632 0.000045593 71 7 0.000014598 -0.000126496 0.000160353 72 1 0.000027603 0.000115746 -0.000124647 73 1 -0.000106448 -0.000071727 0.000014217 74 6 -0.000089464 -0.000001028 -0.000045222 75 8 0.000027996 -0.000031578 0.000040994 76 6 0.000068300 0.000022152 0.000043303 77 1 -0.000026917 -0.000001638 0.000005630 78 1 -0.000016122 -0.000035968 0.000000333 79 1 -0.000023502 0.000001312 -0.000001377 80 7 -0.000017407 0.000073772 0.000049233 81 1 0.000046065 0.000036377 -0.000028929 82 1 0.000007237 0.000007872 0.000000028 83 6 -0.000245085 -0.000235925 0.000037380 84 8 0.000058509 0.000098410 -0.000019996 85 6 0.000021449 -0.000018363 -0.000020527 86 1 -0.000039898 0.000073859 -0.000022121 87 1 -0.000029487 0.000052425 0.000024348 88 1 0.000045155 0.000010353 0.000042108 89 7 -0.000036674 -0.000017863 0.000081898 90 1 0.000032960 0.000006556 0.000011825 91 1 0.000030987 -0.000007972 -0.000005404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706730 RMS 0.000145756 Leave Link 716 at Sun Jan 5 00:49:24 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 0.002441560 RMS 0.000314217 Search for a local minimum. Step number 63 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31422D-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 58 60 61 62 63 ITU= 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 ITU= 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 ITU= 0 1 0 Eigenvalues --- -0.01785 0.00000 0.00110 0.00128 0.00233 Eigenvalues --- 0.00308 0.00365 0.00427 0.00466 0.00488 Eigenvalues --- 0.00494 0.00509 0.00571 0.00647 0.00655 Eigenvalues --- 0.00661 0.00716 0.00732 0.00868 0.00910 Eigenvalues --- 0.01094 0.01207 0.01255 0.01290 0.01376 Eigenvalues --- 0.01419 0.01436 0.01463 0.01477 0.01516 Eigenvalues --- 0.01687 0.01857 0.01894 0.01922 0.02038 Eigenvalues --- 0.02081 0.02103 0.02154 0.02165 0.02180 Eigenvalues --- 0.02267 0.02287 0.02343 0.02368 0.02397 Eigenvalues --- 0.02421 0.02473 0.02494 0.02517 0.02546 Eigenvalues --- 0.02554 0.02608 0.02748 0.02904 0.03069 Eigenvalues --- 0.03145 0.03298 0.03592 0.03726 0.03924 Eigenvalues --- 0.04113 0.04158 0.04470 0.04586 0.04697 Eigenvalues --- 0.04833 0.04887 0.05095 0.05189 0.05397 Eigenvalues --- 0.05419 0.05534 0.05758 0.05935 0.06016 Eigenvalues --- 0.06199 0.06301 0.06407 0.06557 0.06873 Eigenvalues --- 0.06916 0.06956 0.06974 0.06991 0.07203 Eigenvalues --- 0.07543 0.07582 0.07606 0.07632 0.07764 Eigenvalues --- 0.08807 0.09557 0.09652 0.09734 0.10666 Eigenvalues --- 0.11196 0.11403 0.11749 0.12103 0.12502 Eigenvalues --- 0.13037 0.13128 0.13721 0.14198 0.14578 Eigenvalues --- 0.14802 0.14902 0.15475 0.15607 0.15741 Eigenvalues --- 0.15842 0.15900 0.15912 0.15944 0.15975 Eigenvalues --- 0.15984 0.15987 0.15993 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16009 0.16016 0.16020 0.16039 0.16044 Eigenvalues --- 0.16077 0.16102 0.16149 0.16225 0.16272 Eigenvalues --- 0.16581 0.17003 0.17469 0.17832 0.18180 Eigenvalues --- 0.18442 0.19134 0.19735 0.20162 0.20799 Eigenvalues --- 0.21391 0.21772 0.22023 0.22206 0.22368 Eigenvalues --- 0.22749 0.22830 0.23173 0.23491 0.23607 Eigenvalues --- 0.23715 0.23787 0.24160 0.24626 0.24816 Eigenvalues --- 0.24943 0.24961 0.24993 0.25041 0.25094 Eigenvalues --- 0.25141 0.25233 0.25299 0.25518 0.25615 Eigenvalues --- 0.25809 0.26146 0.26478 0.28313 0.28786 Eigenvalues --- 0.28876 0.29168 0.29372 0.29627 0.29710 Eigenvalues --- 0.30408 0.30917 0.31519 0.31537 0.31560 Eigenvalues --- 0.31617 0.32057 0.32947 0.33187 0.33337 Eigenvalues --- 0.33556 0.33814 0.34712 0.34731 0.34779 Eigenvalues --- 0.34804 0.34809 0.34812 0.34812 0.34814 Eigenvalues --- 0.34814 0.34815 0.34823 0.34864 0.35443 Eigenvalues --- 0.35849 0.35924 0.35958 0.36000 0.36011 Eigenvalues --- 0.36030 0.36035 0.36047 0.36076 0.36095 Eigenvalues --- 0.36112 0.36117 0.36147 0.36248 0.36443 Eigenvalues --- 0.36722 0.37869 0.42082 0.43293 0.44582 Eigenvalues --- 0.45375 0.45870 0.45966 0.45970 0.45974 Eigenvalues --- 0.45979 0.45993 0.46017 0.46240 0.47725 Eigenvalues --- 0.48278 0.49495 0.51148 0.51266 0.51356 Eigenvalues --- 0.51383 0.51512 0.52189 0.53597 0.54025 Eigenvalues --- 0.54223 0.54718 0.54971 0.55427 0.55967 Eigenvalues --- 0.56258 0.56661 0.57556 0.58180 0.58364 Eigenvalues --- 0.64092 0.91027 0.91449 0.91528 0.93060 Eigenvalues --- 0.96760 0.97451 0.97822 0.98173 1.47723 Eigenvalues --- 1.67723 6.80033 Eigenvalue 1 is -1.78D-02 should be greater than 0.000000 Eigenvector: D33 D127 A108 D67 D65 1 0.24639 -0.23413 0.22721 -0.22552 -0.20644 D66 D128 D130 D126 D47 1 -0.18918 -0.16858 -0.14986 -0.14742 -0.14461 Eigenvalue 2 is 3.09D-06 Eigenvector: D207 D69 D205 D206 D70 1 0.24733 0.24424 0.24372 0.23857 0.23839 D68 D210 D208 D209 D195 1 0.23541 0.22204 0.21843 0.21327 0.18071 Use linear search instead of GDIIS. RFO step: Lambda=-1.78474946D-02 EMin=-1.78474797D-02 I= 1 Eig= -1.78D-02 Dot1= -9.54D-06 I= 1 Stepn= -5.87D-01 RXN= 5.87D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.54D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.87D-01 in eigenvector direction(s). Step.Grad= -3.11D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.235) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.23025934 RMS(Int)= 0.00829425 Iteration 2 RMS(Cart)= 0.03359467 RMS(Int)= 0.00040787 Iteration 3 RMS(Cart)= 0.00034987 RMS(Int)= 0.00038339 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00038339 ITry= 1 IFail=0 DXMaxC= 1.10D+00 DCOld= 1.00D+10 DXMaxT= 2.35D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75490 0.00009 0.00000 -0.01509 -0.01509 2.73981 R2 1.91147 0.00002 0.00000 -0.00206 -0.00206 1.90941 R3 2.57487 0.00002 0.00000 -0.00179 -0.00179 2.57308 R4 2.89495 -0.00019 0.00000 -0.01186 -0.01186 2.88309 R5 2.92024 0.00028 0.00000 0.02392 0.02392 2.94416 R6 2.06420 0.00004 0.00000 -0.00301 -0.00301 2.06118 R7 2.35192 0.00015 0.00000 -0.00256 -0.00256 2.34936 R8 2.53062 -0.00024 0.00000 0.00631 0.00631 2.53693 R9 3.49795 0.00022 0.00000 -0.00518 -0.00518 3.49278 R10 2.06689 -0.00004 0.00000 0.00173 0.00173 2.06861 R11 2.06641 -0.00006 0.00000 0.00067 0.00067 2.06708 R12 4.41839 0.00041 0.00000 -0.04239 -0.04239 4.37600 R13 2.76318 -0.00028 0.00000 0.02543 0.02543 2.78861 R14 1.92220 0.00005 0.00000 0.00077 0.00077 1.92297 R15 2.57204 -0.00034 0.00000 0.00935 0.00935 2.58138 R16 2.91801 -0.00002 0.00000 0.01107 0.01107 2.92909 R17 2.91351 -0.00025 0.00000 0.01026 0.01026 2.92376 R18 2.06060 0.00001 0.00000 0.00299 0.00299 2.06359 R19 2.32690 0.00036 0.00000 0.00002 0.00002 2.32692 R20 2.56262 -0.00004 0.00000 -0.00147 -0.00147 2.56115 R21 3.49782 -0.00024 0.00000 0.00312 0.00312 3.50094 R22 2.06898 -0.00003 0.00000 0.00149 0.00149 2.07047 R23 2.06305 -0.00003 0.00000 0.00349 0.00349 2.06654 R24 4.40346 0.00042 0.00000 -0.01162 -0.01162 4.39184 R25 2.74888 0.00000 0.00000 0.00785 0.00785 2.75672 R26 1.91176 0.00005 0.00000 -0.00062 -0.00062 1.91114 R27 2.58719 0.00009 0.00000 0.00269 0.00269 2.58987 R28 2.91166 -0.00020 0.00000 0.00308 0.00308 2.91474 R29 2.93681 -0.00022 0.00000 0.00428 0.00428 2.94109 R30 2.06765 0.00003 0.00000 -0.00206 -0.00206 2.06558 R31 2.33843 -0.00020 0.00000 -0.00026 -0.00026 2.33817 R32 2.53968 -0.00008 0.00000 0.00038 0.00038 2.54006 R33 2.82354 0.00006 0.00000 -0.00151 -0.00151 2.82203 R34 2.07321 0.00005 0.00000 -0.00057 -0.00057 2.07264 R35 2.06971 0.00002 0.00000 0.00198 0.00198 2.07169 R36 2.61778 -0.00007 0.00000 0.00053 0.00046 2.61825 R37 2.59208 0.00004 0.00000 0.00424 0.00423 2.59631 R38 2.55290 0.00003 0.00000 -0.00113 -0.00114 2.55176 R39 1.91291 0.00001 0.00000 -0.00243 -0.00243 1.91049 R40 2.61173 0.00017 0.00000 0.00321 0.00326 2.61499 R41 2.04124 -0.00000 0.00000 -0.00002 -0.00002 2.04121 R42 2.50561 0.00001 0.00000 -0.00108 -0.00103 2.50458 R43 2.04031 0.00001 0.00000 -0.00061 -0.00061 2.03970 R44 4.03079 0.00013 0.00000 -0.06366 -0.06366 3.96713 R45 2.74368 -0.00016 0.00000 -0.00192 -0.00192 2.74177 R46 1.92869 0.00001 0.00000 -0.00843 -0.00843 1.92026 R47 2.58859 0.00006 0.00000 -0.00256 -0.00256 2.58603 R48 2.91771 -0.00014 0.00000 0.01176 0.01176 2.92947 R49 2.93025 0.00024 0.00000 0.00443 0.00443 2.93468 R50 2.06943 0.00005 0.00000 -0.00213 -0.00213 2.06730 R51 2.32821 0.00001 0.00000 0.00181 0.00181 2.33002 R52 2.55057 0.00005 0.00000 -0.00233 -0.00233 2.54824 R53 2.82407 0.00013 0.00000 -0.00108 -0.00108 2.82299 R54 2.07110 0.00001 0.00000 -0.00316 -0.00316 2.06794 R55 2.06581 0.00006 0.00000 -0.00271 -0.00271 2.06310 R56 2.61789 -0.00025 0.00000 -0.00030 -0.00029 2.61760 R57 2.59205 0.00055 0.00000 -0.00333 -0.00333 2.58872 R58 2.55397 -0.00029 0.00000 0.00154 0.00154 2.55551 R59 1.91268 -0.00001 0.00000 -0.00065 -0.00065 1.91203 R60 2.61251 0.00034 0.00000 0.00261 0.00261 2.61512 R61 2.03901 -0.00001 0.00000 0.00114 0.00114 2.04015 R62 2.50801 -0.00004 0.00000 -0.00145 -0.00145 2.50656 R63 2.04008 -0.00000 0.00000 0.00047 0.00047 2.04055 R64 4.00281 0.00052 0.00000 -0.03492 -0.03492 3.96788 R65 2.32963 -0.00004 0.00000 0.00006 0.00006 2.32970 R66 2.87020 -0.00003 0.00000 0.00251 0.00251 2.87271 R67 2.06697 0.00003 0.00000 0.00000 0.00000 2.06698 R68 2.06596 0.00001 0.00000 -0.00017 -0.00017 2.06579 R69 2.07011 -0.00002 0.00000 -0.00174 -0.00174 2.06837 R70 1.90866 0.00004 0.00000 0.00241 0.00241 1.91107 R71 1.91403 0.00002 0.00000 -0.00083 -0.00083 1.91321 R72 2.33198 0.00023 0.00000 -0.00187 -0.00187 2.33011 R73 2.87355 0.00004 0.00000 -0.00363 -0.00363 2.86993 R74 2.06806 0.00002 0.00000 0.00040 0.00040 2.06846 R75 2.06630 0.00002 0.00000 -0.00082 -0.00082 2.06549 R76 2.06986 -0.00002 0.00000 0.00022 0.00022 2.07008 R77 1.92226 0.00013 0.00000 -0.00310 -0.00310 1.91916 R78 1.91157 -0.00002 0.00000 -0.00113 -0.00113 1.91043 R79 2.32521 -0.00003 0.00000 -0.00054 -0.00054 2.32467 R80 2.86510 0.00002 0.00000 -0.00026 -0.00026 2.86484 R81 2.06711 0.00002 0.00000 -0.00048 -0.00048 2.06663 R82 2.06557 -0.00001 0.00000 0.00028 0.00028 2.06585 R83 2.06962 -0.00000 0.00000 -0.00053 -0.00053 2.06909 R84 1.90990 -0.00001 0.00000 0.00020 0.00020 1.91010 R85 1.91144 -0.00000 0.00000 -0.00194 -0.00194 1.90951 R86 2.32894 0.00003 0.00000 -0.00273 -0.00273 2.32622 R87 2.86942 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0.00000 0.04951 0.05002 -1.72676 D132 1.49627 -0.00001 0.00000 0.02240 0.02239 1.51867 D133 -0.67644 0.00005 0.00000 0.01727 0.01726 -0.65919 D134 -2.75832 -0.00010 0.00000 0.02703 0.02700 -2.73132 D135 -1.93649 0.00003 0.00000 -0.00989 -0.00986 -1.94635 D136 2.17397 0.00009 0.00000 -0.01502 -0.01499 2.15898 D137 0.09210 -0.00006 0.00000 -0.00526 -0.00525 0.08685 D138 0.13036 -0.00010 0.00000 0.01968 0.01968 0.15004 D139 -3.04589 -0.00003 0.00000 0.01901 0.01902 -3.02687 D140 2.98099 -0.00008 0.00000 -0.01318 -0.01319 2.96780 D141 -0.19526 -0.00001 0.00000 -0.01385 -0.01386 -0.20912 D142 -3.02803 -0.00023 0.00000 -0.03791 -0.03789 -3.06592 D143 0.12872 -0.00027 0.00000 0.03976 0.03974 0.16846 D144 -0.82979 0.00024 0.00000 -0.03177 -0.03176 -0.86155 D145 2.32696 0.00021 0.00000 0.04589 0.04587 2.37283 D146 1.22191 0.00004 0.00000 -0.02846 -0.02844 1.19346 D147 -1.90453 0.00000 0.00000 0.04921 0.04919 -1.85534 D148 -1.04297 -0.00025 0.00000 0.01774 0.01774 -1.02523 D149 1.06737 0.00001 0.00000 0.01878 0.01879 1.08616 D150 3.08028 -0.00005 0.00000 0.02395 0.02395 3.10423 D151 3.01588 -0.00012 0.00000 0.01135 0.01135 3.02723 D152 -1.15696 0.00014 0.00000 0.01239 0.01239 -1.14457 D153 0.85595 0.00008 0.00000 0.01756 0.01755 0.87350 D154 1.00533 -0.00008 0.00000 0.00033 0.00033 1.00566 D155 3.11567 0.00017 0.00000 0.00137 0.00138 3.11705 D156 -1.15461 0.00012 0.00000 0.00654 0.00654 -1.14807 D157 -0.00664 0.00000 0.00000 -0.03812 -0.03810 -0.04474 D158 3.10160 0.00005 0.00000 -0.02856 -0.02855 3.07305 D159 -3.13251 -0.00004 0.00000 0.04242 0.04241 -3.09011 D160 -0.02427 0.00001 0.00000 0.05198 0.05196 0.02769 D161 -1.55307 0.00050 0.00000 0.00090 0.00088 -1.55219 D162 1.55147 0.00060 0.00000 0.01857 0.01856 1.57003 D163 2.61690 0.00009 0.00000 0.00332 0.00334 2.62024 D164 -0.56174 0.00018 0.00000 0.02100 0.02101 -0.54073 D165 0.57272 0.00019 0.00000 -0.00494 -0.00494 0.56778 D166 -2.60592 0.00029 0.00000 0.01273 0.01274 -2.59319 D167 3.11702 -0.00002 0.00000 0.02406 0.02397 3.14098 D168 -0.03659 0.00005 0.00000 0.00252 0.00243 -0.03416 D169 0.00442 -0.00011 0.00000 0.01005 0.01004 0.01446 D170 3.13399 -0.00005 0.00000 -0.01149 -0.01149 3.12250 D171 -3.11301 -0.00008 0.00000 -0.02378 -0.02386 -3.13686 D172 0.00894 0.00006 0.00000 0.00200 0.00192 0.01086 D173 -0.00304 -0.00001 0.00000 -0.00886 -0.00885 -0.01189 D174 3.11891 0.00013 0.00000 0.01692 0.01692 3.13583 D175 -0.00433 0.00021 0.00000 -0.00785 -0.00784 -0.01217 D176 3.13492 -0.00001 0.00000 -0.03101 -0.03103 3.10390 D177 -3.13406 0.00014 0.00000 0.01339 0.01335 -3.12070 D178 0.00520 -0.00007 0.00000 -0.00977 -0.00983 -0.00463 D179 0.00054 0.00014 0.00000 0.00438 0.00437 0.00491 D180 -3.13396 0.00019 0.00000 0.00118 0.00125 -3.13271 D181 -3.12279 0.00001 0.00000 -0.01953 -0.01961 3.14078 D182 0.02589 0.00006 0.00000 -0.02272 -0.02273 0.00316 D183 0.00233 -0.00021 0.00000 0.00218 0.00218 0.00452 D184 3.13688 -0.00025 0.00000 0.00502 0.00509 -3.14121 D185 -3.13685 0.00001 0.00000 0.02599 0.02592 -3.11093 D186 -0.00230 -0.00003 0.00000 0.02884 0.02883 0.02653 D187 1.76388 -0.00007 0.00000 -0.03510 -0.03499 1.72889 D188 -2.14465 0.00044 0.00000 0.06428 0.06398 -2.08067 D189 -0.21429 0.00018 0.00000 -0.05189 -0.05169 -0.26598 D190 -1.36924 -0.00002 0.00000 -0.03871 -0.03860 -1.40783 D191 1.00542 0.00049 0.00000 0.06067 0.06037 1.06579 D192 2.93578 0.00023 0.00000 -0.05550 -0.05530 2.88048 D193 -2.27621 -0.00001 0.00000 0.03279 0.03280 -2.24341 D194 -0.15044 0.00001 0.00000 0.02623 0.02623 -0.12421 D195 1.96553 0.00004 0.00000 0.03020 0.03020 1.99574 D196 0.87057 0.00001 0.00000 0.02677 0.02676 0.89734 D197 2.99634 0.00002 0.00000 0.02020 0.02020 3.01654 D198 -1.17087 0.00005 0.00000 0.02417 0.02417 -1.14670 D199 -2.20939 0.00001 0.00000 0.02852 0.02852 -2.18087 D200 -0.08538 0.00002 0.00000 0.02934 0.02933 -0.05604 D201 2.03366 0.00004 0.00000 0.02831 0.02831 2.06197 D202 0.93914 -0.00000 0.00000 0.02950 0.02950 0.96864 D203 3.06315 0.00001 0.00000 0.03032 0.03032 3.09347 D204 -1.10100 0.00003 0.00000 0.02929 0.02929 -1.07171 D205 -2.23321 -0.00004 0.00000 -0.00332 -0.00334 -2.23654 D206 -0.10771 -0.00003 0.00000 -0.01556 -0.01555 -0.12326 D207 2.00821 0.00000 0.00000 -0.01548 -0.01551 1.99270 D208 0.90358 -0.00000 0.00000 0.00237 0.00237 0.90594 D209 3.02907 0.00001 0.00000 -0.00988 -0.00984 3.01923 D210 -1.13819 0.00004 0.00000 -0.00980 -0.00981 -1.14800 D211 -1.82688 -0.00008 0.00000 -0.03492 -0.03492 -1.86180 D212 0.28428 -0.00005 0.00000 -0.02855 -0.02855 0.25573 D213 2.41673 -0.00005 0.00000 -0.03460 -0.03460 2.38213 D214 1.28028 -0.00001 0.00000 -0.03595 -0.03596 1.24432 D215 -2.89174 0.00002 0.00000 -0.02959 -0.02959 -2.92133 D216 -0.75929 0.00003 0.00000 -0.03564 -0.03564 -0.79493 Item Value Threshold Converged? Maximum Force 0.002442 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 1.103370 0.001800 NO RMS Displacement 0.258359 0.001200 NO Predicted change in Energy=-3.056488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:49:24 2025, MaxMem= 4026531840 cpu: 3.0 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.952943 5.075693 -0.509601 2 6 0 1.795938 5.014367 -1.381167 3 6 0 1.326117 6.444613 -1.628784 4 8 0 1.083326 7.203312 -0.674294 5 6 0 0.653250 4.165171 -0.748370 6 16 0 -0.776575 3.906451 -1.890677 7 1 0 2.951302 5.759496 0.234274 8 1 0 2.124128 4.546744 -2.310314 9 1 0 1.091853 3.198634 -0.480564 10 1 0 0.328102 4.648574 0.177432 11 7 0 -0.492848 8.859111 0.790758 12 6 0 -1.277229 7.845548 1.522215 13 6 0 -0.390195 7.067477 2.527348 14 8 0 -0.699150 6.964947 3.714894 15 6 0 -2.011217 6.982617 0.468457 16 16 0 -3.068004 5.595595 1.094211 17 1 0 0.117746 8.539862 0.041928 18 1 0 -2.004578 8.382943 2.134295 19 1 0 -2.649637 7.658599 -0.111119 20 1 0 -1.272648 6.561890 -0.219575 21 7 0 -2.654647 -3.588911 1.998014 22 6 0 -3.106859 -2.209191 1.856743 23 6 0 -4.022398 -1.995450 0.633982 24 8 0 -4.840593 -1.067287 0.633933 25 6 0 -1.857079 -1.283562 1.797440 26 6 0 -2.149776 0.174911 1.665948 27 7 0 -2.720807 0.959128 2.655183 28 6 0 -1.948631 1.032052 0.611210 29 6 0 -2.867182 2.213026 2.175893 30 7 0 -2.407725 2.296541 0.935520 31 1 0 -1.660958 -3.775172 1.971996 32 1 0 -3.733796 -1.948503 2.713348 33 1 0 -1.260881 -1.478620 2.697136 34 1 0 -1.245252 -1.575545 0.935890 35 1 0 -2.992368 0.663595 3.583088 36 1 0 -1.508692 0.827018 -0.353761 37 1 0 -3.296431 3.023430 2.745111 38 7 0 -7.465994 0.336467 -0.404000 39 6 0 -7.839531 0.478015 -1.798808 40 6 0 -8.748239 -0.654788 -2.341170 41 8 0 -9.061558 -0.679355 -3.533438 42 6 0 -6.597418 0.615602 -2.720723 43 6 0 -5.733497 1.784274 -2.375078 44 7 0 -5.905716 3.055165 -2.898415 45 6 0 -4.668115 1.898866 -1.521596 46 6 0 -4.959035 3.868205 -2.377333 47 7 0 -4.189050 3.197126 -1.531076 48 1 0 -6.641954 -0.216291 -0.184933 49 1 0 -8.431019 1.396929 -1.848890 50 1 0 -6.000452 -0.298281 -2.643552 51 1 0 -6.953386 0.678679 -3.750875 52 1 0 -6.599650 3.332793 -3.580413 53 1 0 -4.221997 1.127061 -0.912632 54 1 0 -4.846488 4.908241 -2.645014 55 30 0 -2.557946 3.899999 -0.411134 56 6 0 3.999725 4.213166 -0.629155 57 8 0 4.032382 3.327539 -1.486156 58 6 0 5.126725 4.421084 0.369625 59 1 0 6.071124 4.486083 -0.178349 60 1 0 5.009877 5.318651 0.982602 61 1 0 5.180947 3.548215 1.027779 62 7 0 1.219705 6.837441 -2.908094 63 1 0 1.369838 6.199469 -3.678268 64 1 0 0.843393 7.754252 -3.115097 65 6 0 -0.545474 10.190323 1.092561 66 8 0 -1.237520 10.648949 2.004221 67 6 0 0.313124 11.073985 0.204642 68 1 0 0.989520 11.665687 0.829531 69 1 0 0.903040 10.513173 -0.524848 70 1 0 -0.337180 11.776101 -0.328396 71 7 0 0.743601 6.538953 2.005794 72 1 0 1.045847 6.709107 1.051286 73 1 0 1.379220 6.071991 2.638225 74 6 0 -3.499330 -4.564156 2.460274 75 8 0 -4.691751 -4.334379 2.656824 76 6 0 -2.854209 -5.914379 2.703185 77 1 0 -3.434767 -6.681960 2.183803 78 1 0 -1.818055 -5.958737 2.357496 79 1 0 -2.879338 -6.139006 3.774513 80 7 0 -3.786246 -2.783350 -0.429112 81 1 0 -3.148635 -3.564809 -0.362367 82 1 0 -4.360347 -2.693187 -1.255746 83 6 0 -7.937638 1.196715 0.550058 84 8 0 -8.813028 2.027368 0.307119 85 6 0 -7.341034 1.021680 1.935043 86 1 0 -8.088206 0.556889 2.589918 87 1 0 -6.438498 0.408663 1.933032 88 1 0 -7.114416 2.010025 2.344107 89 7 0 -9.243490 -1.510677 -1.424352 90 1 0 -8.995688 -1.430431 -0.448803 91 1 0 -9.889713 -2.233135 -1.711865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0685358 0.0276071 0.0238074 Leave Link 202 at Sun Jan 5 00:49:24 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7606.5670183129 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6726 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.38D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 467 GePol: Fraction of low-weight points (<1% of avg) = 6.94% GePol: Cavity surface area = 854.001 Ang**2 GePol: Cavity volume = 968.665 Ang**3 Leave Link 301 at Sun Jan 5 00:49:24 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27137 LenP2D= 83244. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 777 777 783 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:49:25 2025, MaxMem= 4026531840 cpu: 21.7 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:49:25 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.046268 -0.043880 -0.062077 Rot= 0.999994 -0.001672 -0.002563 0.001457 Ang= -0.39 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.38300250329 Leave Link 401 at Sun Jan 5 00:49:28 2025, MaxMem= 4026531840 cpu: 67.8 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 135717228. Iteration 1 A*A^-1 deviation from unit magnitude is 2.20D-14 for 806. Iteration 1 A*A^-1 deviation from orthogonality is 7.06D-15 for 4629 1680. Iteration 1 A^-1*A deviation from unit magnitude is 2.20D-14 for 806. Iteration 1 A^-1*A deviation from orthogonality is 8.17D-15 for 5564 5561. E= -3298.48093052584 DIIS: error= 8.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.48093052584 IErMin= 1 ErrMin= 8.21D-03 ErrMax= 8.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.754 Goal= None Shift= 0.000 GapD= 0.754 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.54D-04 MaxDP=6.41D-02 OVMax= 6.13D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.54D-04 CP: 9.98D-01 E= -3298.67673192825 Delta-E= -0.195801402411 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.67673192825 IErMin= 2 ErrMin= 1.43D-03 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-03 BMatP= 1.20D-01 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: -0.481D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.474D-01 0.105D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=1.16D-02 DE=-1.96D-01 OVMax= 1.78D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.19D-04 CP: 9.98D-01 1.07D+00 E= -3298.67627756454 Delta-E= 0.000454363713 Rises=F Damp=F DIIS: error= 2.33D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.67673192825 IErMin= 2 ErrMin= 1.43D-03 ErrMax= 2.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-03 BMatP= 2.34D-03 IDIUse=3 WtCom= 1.71D-01 WtEn= 8.29D-01 Coeff-Com: -0.440D-01 0.642D+00 0.402D+00 Coeff-En: 0.000D+00 0.546D+00 0.454D+00 Coeff: -0.754D-02 0.563D+00 0.445D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=8.97D-05 MaxDP=1.07D-02 DE= 4.54D-04 OVMax= 1.49D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.20D-05 CP: 9.98D-01 1.08D+00 3.41D-01 E= -3298.67933482752 Delta-E= -0.003057262980 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.67933482752 IErMin= 4 ErrMin= 1.02D-03 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-04 BMatP= 2.34D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: -0.149D-01 0.179D+00 0.278D+00 0.558D+00 Coeff-En: 0.000D+00 0.000D+00 0.110D+00 0.890D+00 Coeff: -0.148D-01 0.177D+00 0.277D+00 0.561D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=3.79D-03 DE=-3.06D-03 OVMax= 5.80D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 9.98D-01 1.08D+00 5.13D-01 6.58D-01 E= -3298.67971266433 Delta-E= -0.000377836812 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.67971266433 IErMin= 5 ErrMin= 2.29D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-05 BMatP= 5.35D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: -0.407D-02 0.369D-01 0.126D+00 0.351D+00 0.490D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.406D-02 0.368D-01 0.126D+00 0.350D+00 0.491D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=7.97D-06 MaxDP=7.61D-04 DE=-3.78D-04 OVMax= 1.27D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.10D-06 CP: 9.98D-01 1.09D+00 5.07D-01 7.38D-01 5.85D-01 E= -3298.67974616976 Delta-E= -0.000033505428 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.67974616976 IErMin= 6 ErrMin= 3.19D-05 ErrMax= 3.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 3.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-04-0.714D-02 0.181D-01 0.771D-01 0.205D+00 0.707D+00 Coeff: 0.332D-04-0.714D-02 0.181D-01 0.771D-01 0.205D+00 0.707D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.79D-04 DE=-3.35D-05 OVMax= 1.99D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 9.98D-01 1.09D+00 5.12D-01 7.47D-01 6.36D-01 CP: 7.59D-01 E= -3298.67974722792 Delta-E= -0.000001058161 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.67974722792 IErMin= 7 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-07 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-03-0.722D-02 0.125D-03 0.156D-01 0.790D-01 0.410D+00 Coeff-Com: 0.502D+00 Coeff: 0.335D-03-0.722D-02 0.125D-03 0.156D-01 0.790D-01 0.410D+00 Coeff: 0.502D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.33D-07 MaxDP=5.79D-05 DE=-1.06D-06 OVMax= 5.82D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.84D-07 CP: 9.98D-01 1.09D+00 5.11D-01 7.49D-01 6.43D-01 CP: 8.02D-01 6.32D-01 E= -3298.67974745748 Delta-E= -0.000000229566 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.67974745748 IErMin= 8 ErrMin= 4.40D-06 ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 3.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-03-0.340D-02-0.143D-02 0.220D-02 0.267D-01 0.168D+00 Coeff-Com: 0.274D+00 0.534D+00 Coeff: 0.186D-03-0.340D-02-0.143D-02 0.220D-02 0.267D-01 0.168D+00 Coeff: 0.274D+00 0.534D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=1.81D-05 DE=-2.30D-07 OVMax= 2.38D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 9.98D-01 1.09D+00 5.12D-01 7.49D-01 6.45D-01 CP: 8.13D-01 6.48D-01 7.64D-01 E= -3298.67974747167 Delta-E= -0.000000014190 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.67974747167 IErMin= 9 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 2.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-04-0.352D-03-0.795D-03-0.196D-02-0.142D-02 0.719D-02 Coeff-Com: 0.461D-01 0.296D+00 0.655D+00 Coeff: 0.314D-04-0.352D-03-0.795D-03-0.196D-02-0.142D-02 0.719D-02 Coeff: 0.461D-01 0.296D+00 0.655D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=8.02D-08 MaxDP=6.68D-06 DE=-1.42D-08 OVMax= 1.26D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.02D-08 CP: 9.98D-01 1.09D+00 5.12D-01 7.50D-01 6.45D-01 CP: 8.17D-01 6.65D-01 8.58D-01 7.49D-01 E= -3298.67974747406 Delta-E= -0.000000002383 Rises=F Damp=F DIIS: error= 4.64D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.67974747406 IErMin=10 ErrMin= 4.64D-07 ErrMax= 4.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 3.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-05 0.758D-04-0.309D-03-0.119D-02-0.276D-02-0.894D-02 Coeff-Com: 0.394D-02 0.117D+00 0.346D+00 0.546D+00 Coeff: 0.270D-05 0.758D-04-0.309D-03-0.119D-02-0.276D-02-0.894D-02 Coeff: 0.394D-02 0.117D+00 0.346D+00 0.546D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=2.43D-06 DE=-2.38D-09 OVMax= 3.43D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 9.98D-01 1.09D+00 5.12D-01 7.50D-01 6.46D-01 CP: 8.16D-01 6.72D-01 8.60D-01 8.12D-01 7.44D-01 E= -3298.67974747464 Delta-E= -0.000000000586 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.67974747464 IErMin=11 ErrMin= 1.68D-07 ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-11 BMatP= 3.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-05 0.945D-04-0.740D-04-0.436D-03-0.143D-02-0.627D-02 Coeff-Com: -0.421D-02 0.271D-01 0.113D+00 0.333D+00 0.539D+00 Coeff: -0.274D-05 0.945D-04-0.740D-04-0.436D-03-0.143D-02-0.627D-02 Coeff: -0.421D-02 0.271D-01 0.113D+00 0.333D+00 0.539D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=8.91D-09 MaxDP=7.29D-07 DE=-5.86D-10 OVMax= 1.28D-06 Error on total polarization charges = 0.01305 SCF Done: E(RB3LYP) = -3298.67974747 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0283 KE= 3.207846423420D+03 PE=-2.298210884557D+04 EE= 8.869015656364D+03 Leave Link 502 at Sun Jan 5 00:50:50 2025, MaxMem= 4026531840 cpu: 1845.4 elap: 81.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:50:50 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 27137 LenP2D= 83244. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 299 Leave Link 701 at Sun Jan 5 00:50:53 2025, MaxMem= 4026531840 cpu: 70.1 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:50:53 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:51:06 2025, MaxMem= 4026531840 cpu: 308.6 elap: 12.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 2.87897235D+00-8.47718048D+00-2.42931168D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001688240 0.000106255 0.001165474 2 6 -0.007980790 -0.002734037 0.001431509 3 6 0.001655655 -0.000133244 -0.012242992 4 8 0.006929933 -0.002423605 -0.005664954 5 6 0.006195386 0.000536827 -0.001084644 6 16 0.001662354 0.001888059 -0.000644768 7 1 0.001392874 0.000132554 -0.000602196 8 1 -0.000462245 -0.000794193 -0.000432553 9 1 -0.000188800 0.000170088 -0.000548186 10 1 0.000047775 -0.000502009 -0.001158151 11 7 -0.006766182 0.006167788 0.008645581 12 6 0.000945932 0.003700538 -0.002993140 13 6 -0.000896716 0.002591108 -0.005152961 14 8 -0.001468988 -0.001023856 -0.000507758 15 6 0.001142943 -0.001100827 -0.002945051 16 16 0.000969877 0.004890556 0.003119039 17 1 -0.003336660 0.000035032 0.001814490 18 1 0.001238369 0.000410779 -0.000583482 19 1 0.001748444 0.000835352 0.000557739 20 1 -0.001387565 0.001249416 0.000773194 21 7 -0.001457394 0.002741124 -0.000249820 22 6 -0.001268141 -0.001885118 -0.000144011 23 6 0.004153137 0.005821069 -0.001683675 24 8 -0.002800660 -0.001672528 0.000337854 25 6 -0.000980941 -0.001061659 -0.001016233 26 6 0.001505684 0.001021632 -0.001603384 27 7 -0.000398943 0.000020225 -0.002936710 28 6 -0.001401223 -0.000776153 0.002428635 29 6 -0.000515618 0.002235574 0.000826823 30 7 0.001717055 -0.008121791 0.000602137 31 1 0.000260529 -0.000035511 -0.000500743 32 1 0.000887796 0.000259900 0.001700983 33 1 -0.000188603 0.000152510 0.000465987 34 1 0.000015533 -0.000073094 0.000748578 35 1 -0.000086260 -0.001220880 0.000671400 36 1 -0.000244186 -0.000479385 0.000015528 37 1 0.000434683 0.000479281 -0.000128720 38 7 0.001949766 -0.002255358 -0.001603521 39 6 0.001667630 -0.003545141 -0.002358838 40 6 -0.008013221 0.008799324 0.000110563 41 8 0.004415625 -0.002052058 0.000346682 42 6 -0.001781989 0.000749671 0.003609348 43 6 -0.000709876 0.000475958 -0.002064508 44 7 0.002256405 0.000827266 -0.000065776 45 6 0.001650967 -0.001057945 0.000144974 46 6 -0.000121185 0.000826162 -0.000514927 47 7 -0.002522023 -0.002128738 0.000196874 48 1 0.001936036 -0.002402295 0.001612470 49 1 -0.001725066 -0.000618148 -0.001577516 50 1 0.000994542 -0.000727087 -0.000114279 51 1 -0.000333942 -0.000144076 -0.000849975 52 1 -0.000246400 0.000058822 -0.000210216 53 1 0.000048097 0.000518242 0.000500475 54 1 -0.000912262 0.000085481 0.000540188 55 30 -0.001416488 0.000936068 0.001731305 56 6 0.002546584 -0.000774346 0.000759858 57 8 0.000248766 0.001060221 0.000891251 58 6 -0.000409135 -0.000666373 -0.001073991 59 1 0.000295746 -0.000412775 0.000167781 60 1 -0.000447622 -0.000090711 -0.000056445 61 1 0.000530395 -0.000305136 0.000239751 62 7 -0.000541620 -0.000896035 0.004650265 63 1 -0.000424235 0.000331382 0.000935966 64 1 0.000345711 0.000752193 -0.000568447 65 6 0.000289136 -0.009492648 -0.000973097 66 8 -0.000680924 0.002827493 0.000934422 67 6 -0.000253337 0.001873657 -0.000100108 68 1 -0.000076910 0.000009487 0.000266805 69 1 0.000019544 -0.000019026 -0.000195233 70 1 0.000341802 0.000127089 -0.000199730 71 7 0.000469453 -0.003770770 0.009356398 72 1 -0.003281101 0.002239867 -0.001516895 73 1 0.000116487 -0.000231544 0.001441218 74 6 0.001807025 0.002817348 0.000717785 75 8 0.000144420 -0.001580391 -0.000563860 76 6 -0.000670417 -0.000281303 -0.000836891 77 1 -0.000241723 -0.000564873 0.000550696 78 1 -0.000072414 -0.000421380 0.000332971 79 1 -0.000462936 -0.000096068 0.000019562 80 7 -0.000388856 -0.001863937 0.000692294 81 1 -0.000619045 -0.000470778 -0.000202055 82 1 -0.000296792 0.000152558 -0.000899792 83 6 -0.000590698 -0.000315699 0.000841507 84 8 -0.000922569 0.001733939 0.001423454 85 6 -0.000967455 0.000740685 -0.000340870 86 1 0.000406304 0.000203670 -0.000372088 87 1 0.000706914 -0.000871939 0.000148862 88 1 0.000056567 0.000163116 0.000369498 89 7 0.002385655 -0.001414370 0.001417677 90 1 0.000579854 -0.000500935 0.000053377 91 1 0.000158524 0.000254410 -0.000226039 ------------------------------------------------------------------- Cartesian Forces: Max 0.012242992 RMS 0.002283196 Leave Link 716 at Sun Jan 5 00:51:06 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.2 (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 0.104710775 RMS 0.009016747 Search for a local minimum. Step number 64 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .90167D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 50 51 52 53 54 55 58 60 61 62 64 56 ITU= 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 ITU= 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01566 0.00001 0.00024 0.00161 0.00226 Eigenvalues --- 0.00254 0.00348 0.00431 0.00450 0.00478 Eigenvalues --- 0.00508 0.00511 0.00542 0.00569 0.00659 Eigenvalues --- 0.00668 0.00702 0.00805 0.00847 0.00887 Eigenvalues --- 0.01052 0.01154 0.01242 0.01345 0.01384 Eigenvalues --- 0.01417 0.01440 0.01461 0.01491 0.01515 Eigenvalues --- 0.01649 0.01767 0.01889 0.01927 0.02083 Eigenvalues --- 0.02099 0.02122 0.02149 0.02171 0.02185 Eigenvalues --- 0.02264 0.02298 0.02335 0.02382 0.02406 Eigenvalues --- 0.02417 0.02446 0.02478 0.02518 0.02539 Eigenvalues --- 0.02546 0.02567 0.02677 0.02858 0.03037 Eigenvalues --- 0.03241 0.03367 0.03470 0.03649 0.03878 Eigenvalues --- 0.04004 0.04163 0.04406 0.04534 0.04752 Eigenvalues --- 0.04844 0.05068 0.05098 0.05333 0.05382 Eigenvalues --- 0.05508 0.05567 0.05917 0.05931 0.06091 Eigenvalues --- 0.06271 0.06330 0.06463 0.06667 0.06861 Eigenvalues --- 0.06942 0.06947 0.07015 0.07102 0.07207 Eigenvalues --- 0.07538 0.07562 0.07616 0.07634 0.07809 Eigenvalues --- 0.08158 0.09429 0.09438 0.09762 0.10684 Eigenvalues --- 0.11236 0.11631 0.11826 0.12349 0.12737 Eigenvalues --- 0.13025 0.13227 0.14052 0.14315 0.14581 Eigenvalues --- 0.14839 0.14927 0.15481 0.15641 0.15686 Eigenvalues --- 0.15778 0.15891 0.15905 0.15931 0.15973 Eigenvalues --- 0.15979 0.15983 0.15993 0.15994 0.15997 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16012 0.16016 0.16022 0.16038 0.16055 Eigenvalues --- 0.16082 0.16105 0.16180 0.16275 0.16524 Eigenvalues --- 0.16606 0.17071 0.17419 0.17741 0.18108 Eigenvalues --- 0.18473 0.19159 0.19648 0.19986 0.20627 Eigenvalues --- 0.20984 0.21525 0.21999 0.22170 0.22256 Eigenvalues --- 0.22649 0.22807 0.22877 0.23468 0.23537 Eigenvalues --- 0.23744 0.23766 0.23898 0.24562 0.24674 Eigenvalues --- 0.24927 0.24983 0.25004 0.25026 0.25057 Eigenvalues --- 0.25136 0.25250 0.25325 0.25490 0.25692 Eigenvalues --- 0.25833 0.26171 0.26923 0.27937 0.28628 Eigenvalues --- 0.28825 0.29082 0.29370 0.29576 0.29820 Eigenvalues --- 0.30421 0.31049 0.31530 0.31541 0.31564 Eigenvalues --- 0.31615 0.31981 0.33061 0.33286 0.33349 Eigenvalues --- 0.33524 0.33664 0.34698 0.34732 0.34774 Eigenvalues --- 0.34804 0.34807 0.34812 0.34813 0.34814 Eigenvalues --- 0.34814 0.34816 0.34828 0.34849 0.35318 Eigenvalues --- 0.35844 0.35906 0.35937 0.35999 0.36009 Eigenvalues --- 0.36026 0.36030 0.36043 0.36085 0.36095 Eigenvalues --- 0.36112 0.36124 0.36155 0.36242 0.36440 Eigenvalues --- 0.36590 0.40058 0.42166 0.43665 0.44802 Eigenvalues --- 0.45122 0.45920 0.45966 0.45972 0.45976 Eigenvalues --- 0.45982 0.45997 0.46086 0.46258 0.47853 Eigenvalues --- 0.48440 0.49880 0.51169 0.51300 0.51364 Eigenvalues --- 0.51379 0.51552 0.52473 0.53617 0.54072 Eigenvalues --- 0.54304 0.54720 0.55005 0.55334 0.56075 Eigenvalues --- 0.56346 0.56708 0.57877 0.58334 0.58759 Eigenvalues --- 0.69972 0.91262 0.91486 0.91541 0.93097 Eigenvalues --- 0.96747 0.97452 0.98056 0.99046 1.79139 Eigenvalues --- 2.14133 7.53460 Eigenvalue 1 is -1.57D-02 should be greater than 0.000000 Eigenvector: D68 D33 D15 D13 D191 1 0.28798 -0.26897 -0.15336 -0.14664 0.14255 D187 R64 A38 D40 A110 1 -0.14156 -0.14121 0.13857 -0.13601 -0.13596 RFO step: Lambda=-1.57798028D-02 EMin=-1.56571871D-02 I= 1 Eig= -1.57D-02 Dot1= -8.15D-04 I= 1 Stepn= -5.87D-01 RXN= 5.87D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.15D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.87D-01 in eigenvector direction(s). Step.Grad= 1.91D-04. Quartic linear search produced a step of -0.99472. Maximum step size ( 0.235) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.28692325 RMS(Int)= 0.01123612 Iteration 2 RMS(Cart)= 0.05473786 RMS(Int)= 0.00141671 Iteration 3 RMS(Cart)= 0.00129247 RMS(Int)= 0.00135281 Iteration 4 RMS(Cart)= 0.00000538 RMS(Int)= 0.00135280 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00135280 ITry= 1 IFail=0 DXMaxC= 1.36D+00 DCOld= 1.00D+10 DXMaxT= 2.35D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73981 0.00556 0.01500 0.01174 0.02673 2.76654 R2 1.90941 -0.00035 0.00204 0.00090 0.00294 1.91235 R3 2.57308 0.00281 0.00177 0.01082 0.01259 2.58567 R4 2.88309 -0.00260 0.01180 -0.00247 0.00933 2.89242 R5 2.94416 0.00441 -0.02377 -0.01902 -0.04279 2.90137 R6 2.06118 0.00057 0.00299 0.00059 0.00358 2.06477 R7 2.34936 -0.00718 0.00255 0.00974 0.01229 2.36165 R8 2.53693 -0.00469 -0.00627 -0.01205 -0.01832 2.51861 R9 3.49278 -0.00018 0.00514 0.01427 0.01941 3.51218 R10 2.06861 -0.00036 -0.00172 -0.00211 -0.00382 2.06479 R11 2.06708 -0.00122 -0.00066 -0.00449 -0.00515 2.06193 R12 4.37600 0.01887 0.04216 0.00194 0.04410 4.42011 R13 2.78861 -0.00956 -0.02526 -0.02791 -0.05317 2.73543 R14 1.92297 -0.00335 -0.00078 0.00469 0.00392 1.92688 R15 2.58138 -0.00460 -0.00927 -0.01543 -0.02470 2.55668 R16 2.92909 -0.00045 -0.01099 -0.01466 -0.02565 2.90344 R17 2.92376 0.00368 -0.01018 -0.00590 -0.01608 2.90768 R18 2.06359 -0.00095 -0.00297 -0.00297 -0.00594 2.05764 R19 2.32692 -0.00004 -0.00000 0.00550 0.00550 2.33242 R20 2.56115 -0.00514 0.00146 0.00175 0.00321 2.56436 R21 3.50094 -0.00485 -0.00312 0.01712 0.01400 3.51494 R22 2.07047 -0.00080 -0.00148 -0.00440 -0.00587 2.06460 R23 2.06654 -0.00190 -0.00347 0.00616 0.00269 2.06922 R24 4.39184 0.01824 0.01155 0.01185 0.02340 4.41524 R25 2.75672 -0.00272 -0.00780 -0.00424 -0.01204 2.74469 R26 1.91114 0.00027 0.00061 0.00404 0.00465 1.91579 R27 2.58987 -0.00013 -0.00267 0.00894 0.00627 2.59614 R28 2.91474 0.00164 -0.00307 -0.00538 -0.00845 2.90629 R29 2.94109 -0.00091 -0.00426 -0.00395 -0.00820 2.93289 R30 2.06558 0.00089 0.00206 0.00554 0.00760 2.07318 R31 2.33817 0.00060 0.00026 -0.00454 -0.00428 2.33389 R32 2.54006 0.00137 -0.00038 -0.00338 -0.00377 2.53630 R33 2.82203 -0.00239 0.00150 0.00185 0.00335 2.82538 R34 2.07264 0.00025 0.00057 0.00531 0.00588 2.07852 R35 2.07169 -0.00056 -0.00197 -0.00043 -0.00240 2.06929 R36 2.61825 -0.00120 -0.00048 -0.00522 -0.00584 2.61241 R37 2.59631 -0.00302 -0.00418 -0.00044 -0.00462 2.59169 R38 2.55176 -0.00074 0.00111 0.00227 0.00328 2.55505 R39 1.91049 0.00100 0.00241 0.00208 0.00450 1.91498 R40 2.61499 -0.00109 -0.00323 0.00572 0.00265 2.61764 R41 2.04121 -0.00002 0.00002 -0.00071 -0.00068 2.04053 R42 2.50458 -0.00086 0.00102 -0.00180 -0.00071 2.50388 R43 2.03970 0.00012 0.00061 0.00083 0.00144 2.04114 R44 3.96713 0.00324 0.06333 0.01446 0.07779 4.04492 R45 2.74177 0.00292 0.00190 0.00474 0.00664 2.74841 R46 1.92026 0.00322 0.00838 0.00717 0.01555 1.93581 R47 2.58603 0.00293 0.00253 0.01329 0.01582 2.60185 R48 2.92947 -0.00403 -0.01169 -0.00825 -0.01994 2.90953 R49 2.93468 -0.00158 -0.00442 -0.00737 -0.01178 2.92290 R50 2.06730 0.00049 0.00211 0.00557 0.00769 2.07499 R51 2.33002 -0.00141 -0.00180 -0.00103 -0.00283 2.32719 R52 2.54824 0.00074 0.00231 0.00371 0.00603 2.55427 R53 2.82299 0.00061 0.00106 -0.00207 -0.00101 2.82198 R54 2.06794 0.00114 0.00314 0.00364 0.00678 2.07472 R55 2.06310 0.00091 0.00270 0.00399 0.00669 2.06979 R56 2.61760 0.00208 0.00028 -0.00120 -0.00093 2.61667 R57 2.58872 -0.00180 0.00330 0.00461 0.00793 2.59665 R58 2.55551 0.00092 -0.00153 -0.00240 -0.00395 2.55156 R59 1.91203 0.00033 0.00065 -0.00052 0.00013 1.91216 R60 2.61512 -0.00153 -0.00260 0.00177 -0.00080 2.61432 R61 2.04015 -0.00007 -0.00114 -0.00000 -0.00114 2.03901 R62 2.50656 0.00025 0.00145 -0.00233 -0.00089 2.50567 R63 2.04055 -0.00015 -0.00047 -0.00028 -0.00075 2.03980 R64 3.96788 0.00007 0.03472 0.08293 0.11765 4.08554 R65 2.32970 -0.00138 -0.00006 -0.00083 -0.00088 2.32881 R66 2.87271 -0.00068 -0.00249 -0.00066 -0.00315 2.86956 R67 2.06698 0.00014 -0.00000 0.00311 0.00311 2.07008 R68 2.06579 -0.00006 0.00017 -0.00015 0.00002 2.06581 R69 2.06837 0.00042 0.00173 -0.00135 0.00038 2.06876 R70 1.91107 -0.00098 -0.00240 0.00202 -0.00038 1.91069 R71 1.91321 0.00066 0.00082 0.00158 0.00240 1.91560 R72 2.33011 0.00212 0.00185 0.00719 0.00904 2.33915 R73 2.86993 0.00131 0.00360 0.00695 0.01056 2.88048 R74 2.06846 0.00011 -0.00040 0.00246 0.00206 2.07052 R75 2.06549 0.00015 0.00081 -0.00016 0.00065 2.06614 R76 2.07008 -0.00003 -0.00022 -0.00231 -0.00253 2.06756 R77 1.91916 0.00082 0.00309 0.00395 0.00704 1.92620 R78 1.91043 0.00108 0.00113 -0.00297 -0.00184 1.90859 R79 2.32467 -0.00052 0.00054 -0.00205 -0.00151 2.32316 R80 2.86484 0.00060 0.00026 0.00381 0.00407 2.86891 R81 2.06663 0.00026 0.00048 0.00219 0.00267 2.06930 R82 2.06585 -0.00016 -0.00028 -0.00232 -0.00260 2.06325 R83 2.06909 0.00005 0.00053 -0.00088 -0.00035 2.06873 R84 1.91010 -0.00004 -0.00020 -0.00057 -0.00077 1.90933 R85 1.90951 0.00092 0.00192 0.00061 0.00254 1.91204 R86 2.32622 0.00155 0.00271 0.00147 0.00418 2.33039 R87 2.86887 -0.00015 0.00055 0.00085 0.00141 2.87028 R88 2.07281 -0.00059 -0.00095 -0.00326 -0.00421 2.06860 R89 2.06176 0.00107 0.00234 0.00235 0.00469 2.06646 R90 2.06622 0.00030 0.00038 0.00341 0.00379 2.07001 R91 1.90810 0.00015 -0.00012 -0.00041 -0.00053 1.90757 R92 1.91060 -0.00022 -0.00037 -0.00047 -0.00083 1.90977 A1 2.05997 0.00087 -0.01600 0.00268 -0.01333 2.04664 A2 2.13403 0.00021 0.00756 -0.00066 0.00690 2.14093 A3 2.08815 -0.00107 0.00749 -0.00205 0.00543 2.09359 A4 1.87933 -0.00446 -0.00916 -0.02834 -0.03759 1.84174 A5 1.94356 -0.00267 -0.00326 0.01190 0.00891 1.95247 A6 1.86514 0.00302 0.00123 0.00148 0.00271 1.86784 A7 1.92947 0.01744 0.01413 0.01881 0.03300 1.96247 A8 1.93511 -0.00627 0.00223 0.00537 0.00751 1.94262 A9 1.91028 -0.00763 -0.00567 -0.00982 -0.01562 1.89466 A10 2.10323 -0.00083 -0.00724 -0.02255 -0.03097 2.07226 A11 2.04135 0.00209 0.00604 0.01054 0.01531 2.05666 A12 2.13835 -0.00131 0.00120 0.01004 0.00986 2.14821 A13 1.97431 -0.01615 -0.01154 0.00018 -0.01136 1.96295 A14 1.86164 -0.01296 0.00745 -0.00151 0.00584 1.86748 A15 1.89748 0.02105 0.00646 0.01100 0.01744 1.91492 A16 1.91512 0.00629 -0.00314 -0.00770 -0.01088 1.90425 A17 1.93370 0.00293 -0.00361 -0.00444 -0.00799 1.92571 A18 1.87784 -0.00102 0.00553 0.00283 0.00824 1.88608 A19 1.77278 0.09285 0.05317 0.01498 0.06815 1.84093 A20 2.05808 -0.00105 -0.01385 -0.01183 -0.02505 2.03303 A21 2.14048 -0.00025 0.01022 0.00872 0.01956 2.16004 A22 2.08454 0.00131 0.00242 0.00191 0.00494 2.08948 A23 1.94124 0.00433 0.00056 0.05491 0.05598 1.99722 A24 1.87303 0.00634 0.02559 0.00662 0.03336 1.90639 A25 1.86907 -0.00467 -0.00638 -0.00549 -0.01259 1.85648 A26 2.01881 -0.00255 -0.02801 -0.07463 -0.10281 1.91600 A27 1.83872 -0.00212 0.00104 0.00907 0.00941 1.84814 A28 1.91797 -0.00194 0.00759 0.01364 0.02049 1.93847 A29 2.12188 -0.00626 -0.00719 -0.00296 -0.01013 2.11175 A30 2.00971 0.01076 0.01315 0.00120 0.01437 2.02408 A31 2.15144 -0.00449 -0.00581 0.00165 -0.00413 2.14731 A32 2.04669 -0.03979 -0.05207 0.01047 -0.04168 2.00501 A33 1.86774 -0.00271 0.00493 0.00565 0.01053 1.87827 A34 1.89937 0.02113 0.01148 -0.02255 -0.01099 1.88837 A35 1.88410 0.01481 0.02537 -0.01520 0.01020 1.89430 A36 1.88570 0.01183 0.01364 0.01386 0.02724 1.91294 A37 1.87348 -0.00330 -0.00034 0.00789 0.00763 1.88111 A38 1.77446 0.10471 -0.00977 -0.08137 -0.09114 1.68331 A39 2.06722 0.00051 0.00673 0.00406 0.01099 2.07820 A40 2.11137 -0.00142 -0.00594 -0.02293 -0.02868 2.08269 A41 2.07510 0.00090 0.00697 0.01252 0.01969 2.09479 A42 1.97343 -0.00011 -0.00293 -0.00848 -0.01173 1.96169 A43 1.89364 0.00091 0.00383 0.03100 0.03491 1.92855 A44 1.90442 -0.00034 -0.00447 -0.00782 -0.01207 1.89235 A45 1.94338 -0.00046 0.00343 0.00095 0.00428 1.94766 A46 1.82117 0.00073 0.01017 -0.00267 0.00741 1.82858 A47 1.92687 -0.00080 -0.01063 -0.01561 -0.02609 1.90078 A48 2.09036 0.00105 0.00002 -0.01123 -0.01109 2.07926 A49 2.02805 0.00005 0.00501 0.01294 0.01808 2.04613 A50 2.16020 -0.00091 -0.00160 -0.00258 -0.00404 2.15616 A51 2.01176 -0.00790 -0.00653 -0.02354 -0.03005 1.98171 A52 1.87494 0.00218 -0.00377 -0.00230 -0.00615 1.86879 A53 1.89621 0.00227 0.00936 0.01460 0.02407 1.92028 A54 1.93100 0.00250 -0.00868 0.01497 0.00604 1.93703 A55 1.87581 0.00229 0.01087 -0.00315 0.00791 1.88372 A56 1.86912 -0.00098 -0.00075 0.00112 0.00029 1.86942 A57 2.17816 -0.00248 -0.01396 0.00287 -0.01125 2.16691 A58 2.27601 0.00159 0.01378 -0.00236 0.01122 2.28723 A59 1.82900 0.00088 0.00011 -0.00064 -0.00061 1.82839 A60 1.89319 0.00038 0.00212 0.00433 0.00647 1.89966 A61 2.21499 -0.00111 -0.00842 -0.01259 -0.02097 2.19402 A62 2.17499 0.00073 0.00623 0.00823 0.01450 2.18949 A63 1.91941 -0.00105 -0.00031 -0.00129 -0.00146 1.91795 A64 2.24853 0.00008 -0.00478 -0.00348 -0.00863 2.23990 A65 2.11525 0.00096 0.00508 0.00473 0.00936 2.12461 A66 1.93169 -0.00187 -0.00543 -0.00336 -0.00864 1.92305 A67 2.15690 0.00141 0.00544 -0.00118 0.00414 2.16104 A68 2.19457 0.00046 -0.00000 0.00462 0.00450 2.19906 A69 1.85122 0.00161 0.00370 0.00078 0.00412 1.85534 A70 2.17895 0.00166 0.05071 -0.06980 -0.01942 2.15953 A71 2.24421 -0.00362 -0.06068 0.06408 0.00181 2.24602 A72 2.05907 -0.00029 0.00412 -0.00150 0.00275 2.06182 A73 2.11785 0.00237 0.00405 -0.01003 -0.00585 2.11200 A74 2.06138 -0.00186 0.00048 -0.00056 0.00008 2.06146 A75 1.99980 -0.00089 -0.00322 -0.00050 -0.00373 1.99608 A76 1.95350 -0.00247 -0.00257 0.00294 0.00038 1.95388 A77 1.83917 0.00258 0.01435 -0.01219 0.00216 1.84132 A78 1.90275 0.00212 -0.00028 0.00603 0.00577 1.90852 A79 1.85548 -0.00160 -0.00990 0.00948 -0.00043 1.85505 A80 1.90801 0.00032 0.00187 -0.00652 -0.00463 1.90338 A81 2.09650 0.00001 0.00359 0.01155 0.01560 2.11210 A82 2.02776 -0.00157 -0.00297 -0.00696 -0.00948 2.01828 A83 2.15491 0.00184 0.00326 -0.00646 -0.00275 2.15216 A84 1.97633 0.00168 0.01207 0.01784 0.02986 2.00619 A85 1.89702 -0.00223 -0.00052 0.00049 0.00001 1.89703 A86 1.88019 0.00152 -0.00206 -0.00084 -0.00294 1.87725 A87 1.89815 0.00017 -0.00675 -0.00646 -0.01332 1.88483 A88 1.94087 -0.00136 -0.00033 -0.00464 -0.00510 1.93577 A89 1.86781 0.00011 -0.00322 -0.00761 -0.01091 1.85690 A90 2.16332 0.00437 0.00734 -0.01540 -0.00803 2.15529 A91 2.29076 -0.00363 -0.00725 0.02103 0.01381 2.30457 A92 1.82899 -0.00074 -0.00041 -0.00565 -0.00615 1.82284 A93 1.89547 0.00044 0.00108 0.00691 0.00785 1.90332 A94 2.20394 -0.00025 -0.00155 -0.01170 -0.01319 2.19075 A95 2.18325 -0.00020 0.00093 0.00482 0.00581 2.18906 A96 1.92137 0.00075 -0.00135 0.00048 -0.00083 1.92054 A97 2.23064 0.00018 0.00279 0.00818 0.01107 2.24172 A98 2.13116 -0.00094 -0.00159 -0.00875 -0.01023 2.12093 A99 1.92627 -0.00186 -0.00128 -0.00297 -0.00432 1.92196 A100 2.16098 0.00056 -0.00208 -0.00139 -0.00333 2.15766 A101 2.19562 0.00132 0.00367 0.00375 0.00759 2.20320 A102 1.85256 0.00139 0.00206 0.00146 0.00332 1.85588 A103 2.18867 -0.00862 0.03000 0.01656 0.04647 2.23514 A104 2.24194 0.00722 -0.03208 -0.01790 -0.05002 2.19192 A105 2.19031 0.05092 -0.04012 0.00290 -0.05606 2.13425 A106 1.93578 -0.00725 -0.00422 0.06553 0.06063 1.99641 A107 1.83147 -0.02174 0.00668 -0.06669 -0.06834 1.76312 A108 1.72892 -0.00903 0.13239 0.02345 0.15734 1.88626 A109 2.00338 -0.02070 -0.05319 -0.06235 -0.12605 1.87733 A110 1.71333 -0.00258 -0.03938 0.07984 0.04551 1.75884 A111 2.13703 -0.00066 0.00029 0.00155 0.00072 2.13775 A112 2.01044 0.00182 0.00553 0.00622 0.01065 2.02109 A113 2.13571 -0.00116 -0.00583 -0.00771 -0.01462 2.12109 A114 1.89555 0.00040 0.00406 -0.00582 -0.00175 1.89380 A115 1.98392 -0.00066 -0.00243 0.00316 0.00072 1.98464 A116 1.89940 0.00055 0.00121 0.00987 0.01106 1.91046 A117 1.90119 0.00028 0.00408 -0.00146 0.00263 1.90382 A118 1.88164 -0.00058 -0.00461 -0.00957 -0.01417 1.86747 A119 1.89960 -0.00001 -0.00250 0.00304 0.00051 1.90010 A120 2.12866 -0.00065 -0.00233 -0.00038 -0.00286 2.12580 A121 2.08206 0.00079 0.00478 0.00473 0.00937 2.09143 A122 2.06092 -0.00010 0.00036 -0.00203 -0.00182 2.05910 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-0.00192 -0.00333 -0.00684 -0.01003 2.61021 D164 -0.54073 -0.00186 -0.02092 -0.00874 -0.02966 -0.57039 D165 0.56778 -0.00136 0.00490 0.00916 0.01408 0.58186 D166 -2.59319 -0.00129 -0.01269 0.00725 -0.00554 -2.59873 D167 3.14098 0.00054 -0.02384 -0.01506 -0.03865 3.10234 D168 -0.03416 0.00012 -0.00242 -0.01397 -0.01640 -0.05057 D169 0.01446 0.00053 -0.00999 -0.01388 -0.02381 -0.00935 D170 3.12250 0.00012 0.01143 -0.01279 -0.00156 3.12093 D171 -3.13686 -0.00020 0.02373 0.00136 0.02519 -3.11167 D172 0.01086 -0.00047 -0.00190 0.01696 0.01494 0.02580 D173 -0.01189 -0.00009 0.00880 -0.00042 0.00823 -0.00366 D174 3.13583 -0.00036 -0.01682 0.01518 -0.00203 3.13380 D175 -0.01217 -0.00080 0.00780 0.02408 0.03187 0.01970 D176 3.10390 0.00021 0.03085 -0.00082 0.02985 3.13375 D177 -3.12070 -0.00039 -0.01328 0.02340 0.01011 -3.11060 D178 -0.00463 0.00062 0.00978 -0.00149 0.00809 0.00345 D179 0.00491 -0.00038 -0.00435 0.01472 0.01047 0.01538 D180 -3.13271 -0.00022 -0.00125 -0.01424 -0.01645 3.13403 D181 3.14078 -0.00012 0.01950 0.00024 0.01999 -3.12242 D182 0.00316 0.00004 0.02259 -0.02872 -0.00693 -0.00377 D183 0.00452 0.00073 -0.00217 -0.02367 -0.02582 -0.02130 D184 -3.14121 0.00051 -0.00506 0.00659 0.00053 -3.14068 D185 -3.11093 -0.00029 -0.02578 0.00193 -0.02353 -3.13446 D186 0.02653 -0.00051 -0.02867 0.03218 0.00282 0.02935 D187 1.72889 -0.01803 0.03484 0.08313 0.11282 1.84171 D188 -2.08067 0.01369 -0.06364 -0.04811 -0.10538 -2.18605 D189 -0.26598 -0.00330 0.05142 0.00290 0.05299 -0.21299 D190 -1.40783 -0.01780 0.03841 0.04753 0.08087 -1.32696 D191 1.06579 0.01392 -0.06006 -0.08371 -0.13733 0.92846 D192 2.88048 -0.00307 0.05500 -0.03270 0.02104 2.90152 D193 -2.24341 -0.00016 -0.03267 -0.01850 -0.05100 -2.29441 D194 -0.12421 0.00005 -0.02614 -0.02245 -0.04843 -0.17263 D195 1.99574 0.00000 -0.03008 -0.00932 -0.03921 1.95653 D196 0.89734 -0.00003 -0.02663 0.06117 0.03435 0.93169 D197 3.01654 0.00018 -0.02010 0.05722 0.03693 3.05347 D198 -1.14670 0.00014 -0.02405 0.07035 0.04615 -1.10056 D199 -2.18087 -0.00000 -0.02838 -0.00993 -0.03815 -2.21902 D200 -0.05604 -0.00011 -0.02919 -0.01142 -0.04049 -0.09653 D201 2.06197 0.00001 -0.02817 -0.00108 -0.02910 2.03287 D202 0.96864 0.00006 -0.02934 0.01284 -0.01663 0.95201 D203 3.09347 -0.00004 -0.03015 0.01135 -0.01897 3.07450 D204 -1.07171 0.00007 -0.02913 0.02169 -0.00757 -1.07928 D205 -2.23654 -0.00028 0.00324 -0.02269 -0.01914 -2.25568 D206 -0.12326 0.00039 0.01538 -0.03398 -0.01836 -0.14162 D207 1.99270 0.00045 0.01535 -0.02101 -0.00535 1.98735 D208 0.90594 -0.00070 -0.00239 0.06979 0.06714 0.97309 D209 3.01923 -0.00002 0.00976 0.05850 0.06792 3.08715 D210 -1.14800 0.00003 0.00972 0.07147 0.08093 -1.06707 D211 -1.86180 -0.00007 0.03472 -0.04248 -0.00763 -1.86943 D212 0.25573 -0.00037 0.02839 -0.02620 0.00230 0.25803 D213 2.38213 -0.00004 0.03441 -0.03334 0.00120 2.38333 D214 1.24432 0.00013 0.03576 -0.01520 0.02044 1.26477 D215 -2.92133 -0.00017 0.02943 0.00108 0.03037 -2.89096 D216 -0.79493 0.00016 0.03545 -0.00606 0.02927 -0.76566 Item Value Threshold Converged? Maximum Force 0.104711 0.000450 NO RMS Force 0.009017 0.000300 NO Maximum Displacement 1.356411 0.001800 NO RMS Displacement 0.319485 0.001200 NO Predicted change in Energy=-3.623813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:51:06 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.193457 5.203628 -0.710703 2 6 0 1.903623 5.170836 -1.402457 3 6 0 1.453599 6.630561 -1.499510 4 8 0 1.505396 7.344564 -0.475133 5 6 0 0.882790 4.290430 -0.667580 6 16 0 -0.683563 4.056098 -1.640153 7 1 0 3.290045 5.852885 0.059508 8 1 0 2.082306 4.743872 -2.392209 9 1 0 1.354777 3.317682 -0.509937 10 1 0 0.661217 4.721399 0.310033 11 7 0 -0.700484 8.890742 0.678657 12 6 0 -1.541370 7.965587 1.408273 13 6 0 -0.847841 7.274930 2.592601 14 8 0 -1.304084 7.363570 3.736012 15 6 0 -2.091053 6.906354 0.436982 16 16 0 -3.166852 5.607949 1.222159 17 1 0 0.031426 8.480185 0.099465 18 1 0 -2.347430 8.557645 1.838793 19 1 0 -2.675685 7.427757 -0.324584 20 1 0 -1.242508 6.427445 -0.062631 21 7 0 -2.829895 -3.743617 1.983224 22 6 0 -3.089064 -2.317092 1.897225 23 6 0 -4.003469 -1.957934 0.713953 24 8 0 -4.743517 -0.973206 0.803249 25 6 0 -1.755617 -1.524357 1.849743 26 6 0 -1.943024 -0.041182 1.828008 27 7 0 -2.451535 0.692424 2.883634 28 6 0 -1.727756 0.879355 0.834435 29 6 0 -2.544586 1.988502 2.509969 30 7 0 -2.124839 2.135694 1.261869 31 1 0 -1.874728 -4.075908 1.912456 32 1 0 -3.652085 -2.012646 2.788239 33 1 0 -1.164579 -1.833915 2.724177 34 1 0 -1.184085 -1.805004 0.958864 35 1 0 -2.709502 0.322405 3.791074 36 1 0 -1.348381 0.712340 -0.162637 37 1 0 -2.918493 2.773527 3.150748 38 7 0 -7.455096 0.279023 -0.454507 39 6 0 -7.765058 0.554077 -1.848613 40 6 0 -8.691756 -0.482557 -2.509796 41 8 0 -8.949728 -0.427153 -3.712695 42 6 0 -6.486619 0.717784 -2.703697 43 6 0 -5.571239 1.812955 -2.264718 44 7 0 -5.672286 3.119041 -2.713350 45 6 0 -4.528976 1.837751 -1.369623 46 6 0 -4.736474 3.870996 -2.095339 47 7 0 -4.010431 3.117275 -1.281157 48 1 0 -6.674571 -0.351634 -0.248558 49 1 0 -8.317655 1.502922 -1.844672 50 1 0 -5.923979 -0.224667 -2.679375 51 1 0 -6.800556 0.863639 -3.742841 52 1 0 -6.333743 3.454736 -3.401583 53 1 0 -4.125760 1.024136 -0.786797 54 1 0 -4.602149 4.926489 -2.277079 55 30 0 -2.377479 3.811295 -0.045872 56 6 0 4.217144 4.348600 -1.015951 57 8 0 4.115337 3.476152 -1.880339 58 6 0 5.455096 4.461786 -0.143871 59 1 0 6.334980 4.514333 -0.794279 60 1 0 5.448054 5.331241 0.518729 61 1 0 5.558563 3.555833 0.461931 62 7 0 1.152006 7.109966 -2.705968 63 1 0 1.092269 6.510354 -3.517884 64 1 0 0.867022 8.077483 -2.807311 65 6 0 -0.812228 10.236330 0.764396 66 8 0 -1.656798 10.819708 1.456190 67 6 0 0.161981 11.033788 -0.094920 68 1 0 0.679809 11.755676 0.546351 69 1 0 0.903107 10.416312 -0.609584 70 1 0 -0.403578 11.606860 -0.835727 71 7 0 0.283883 6.586084 2.299101 72 1 0 0.710740 6.607571 1.373734 73 1 0 0.797276 6.164237 3.059717 74 6 0 -3.816018 -4.579946 2.447434 75 8 0 -4.932818 -4.145988 2.722689 76 6 0 -3.429518 -6.024270 2.710802 77 1 0 -4.152549 -6.672153 2.204288 78 1 0 -2.424718 -6.274235 2.364433 79 1 0 -3.499180 -6.229418 3.783876 80 7 0 -3.895349 -2.706156 -0.395029 81 1 0 -3.322467 -3.538215 -0.413511 82 1 0 -4.482837 -2.499805 -1.192548 83 6 0 -7.898238 1.111885 0.548313 84 8 0 -8.688247 2.038219 0.351973 85 6 0 -7.357840 0.814401 1.936294 86 1 0 -8.161972 0.371318 2.532387 87 1 0 -6.493874 0.144107 1.928630 88 1 0 -7.078782 1.757449 2.418674 89 7 0 -9.222729 -1.406729 -1.678555 90 1 0 -8.982782 -1.417392 -0.698104 91 1 0 -9.872792 -2.089880 -2.041936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0674696 0.0272183 0.0235535 Leave Link 202 at Sun Jan 5 00:51:07 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.2 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7564.3887288096 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6805 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.29D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 457 GePol: Fraction of low-weight points (<1% of avg) = 6.72% GePol: Cavity surface area = 862.875 Ang**2 GePol: Cavity volume = 973.706 Ang**3 Leave Link 301 at Sun Jan 5 00:51:07 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26894 LenP2D= 82582. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 794 794 794 794 794 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:51:08 2025, MaxMem= 4026531840 cpu: 21.6 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:51:08 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.023418 0.030235 0.150016 Rot= 0.999970 0.002808 0.006914 -0.001967 Ang= 0.88 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.057516 0.067401 0.134575 Rot= 0.999988 0.002041 0.003761 -0.002544 Ang= 0.57 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.28D-03 Max alpha theta= 8.879 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 00:51:09 2025, MaxMem= 4026531840 cpu: 26.1 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= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138924075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.30D-14 for 1702. Iteration 1 A*A^-1 deviation from orthogonality is 4.61D-15 for 1704 1702. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 1702. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-13 for 6783 6468. E= -3298.57202751664 DIIS: error= 5.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.57202751664 IErMin= 1 ErrMin= 5.20D-03 ErrMax= 5.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-02 BMatP= 6.99D-02 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.952 Goal= None Shift= 0.000 GapD= 85.952 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.35D-04 MaxDP=3.46D-02 OVMax= 4.61D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.34D-04 CP: 9.99D-01 E= -3298.67809387926 Delta-E= -0.106066362618 Rises=F Damp=F DIIS: error= 9.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.67809387926 IErMin= 2 ErrMin= 9.12D-04 ErrMax= 9.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-03 BMatP= 6.99D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.12D-03 Coeff-Com: -0.330D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.327D-01 0.103D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=1.40D-02 DE=-1.06D-01 OVMax= 1.57D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.18D-04 CP: 9.98D-01 1.05D+00 E= -3298.67650777738 Delta-E= 0.001586101875 Rises=F Damp=F DIIS: error= 1.84D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.67809387926 IErMin= 2 ErrMin= 9.12D-04 ErrMax= 1.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-03 BMatP= 1.79D-03 IDIUse=3 WtCom= 1.89D-01 WtEn= 8.11D-01 Coeff-Com: -0.429D-01 0.668D+00 0.375D+00 Coeff-En: 0.000D+00 0.653D+00 0.347D+00 Coeff: -0.811D-02 0.656D+00 0.352D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.73D-05 MaxDP=1.04D-02 DE= 1.59D-03 OVMax= 1.28D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.90D-05 CP: 9.99D-01 1.07D+00 3.99D-01 E= -3298.68005627161 Delta-E= -0.003548494229 Rises=F Damp=F DIIS: error= 2.71D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68005627161 IErMin= 4 ErrMin= 2.71D-04 ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-05 BMatP= 1.79D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: -0.138D-01 0.170D+00 0.147D+00 0.696D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.138D-01 0.170D+00 0.147D+00 0.697D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.25D-03 DE=-3.55D-03 OVMax= 2.30D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 9.99D-01 1.07D+00 4.48D-01 8.26D-01 E= -3298.68010263322 Delta-E= -0.000046361607 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68010263322 IErMin= 5 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 6.88D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.363D-02 0.311D-01 0.472D-01 0.404D+00 0.521D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.172D+00 0.828D+00 Coeff: -0.363D-02 0.310D-01 0.471D-01 0.404D+00 0.522D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.06D-06 MaxDP=5.92D-04 DE=-4.64D-05 OVMax= 8.12D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.07D-06 CP: 9.99D-01 1.07D+00 4.47D-01 9.03D-01 6.82D-01 E= -3298.68011885660 Delta-E= -0.000016223385 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68011885660 IErMin= 6 ErrMin= 2.05D-05 ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-07 BMatP= 1.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-04-0.750D-02 0.320D-02 0.979D-01 0.230D+00 0.676D+00 Coeff: -0.371D-04-0.750D-02 0.320D-02 0.979D-01 0.230D+00 0.676D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=1.01D-04 DE=-1.62D-05 OVMax= 1.67D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.00D-06 CP: 9.99D-01 1.07D+00 4.51D-01 9.17D-01 7.23D-01 CP: 7.69D-01 E= -3298.68011951810 Delta-E= -0.000000661496 Rises=F Damp=F DIIS: error= 9.78D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68011951810 IErMin= 7 ErrMin= 9.78D-06 ErrMax= 9.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 9.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-03-0.787D-02-0.287D-02 0.192D-01 0.880D-01 0.403D+00 Coeff-Com: 0.500D+00 Coeff: 0.334D-03-0.787D-02-0.287D-02 0.192D-01 0.880D-01 0.403D+00 Coeff: 0.500D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.62D-07 MaxDP=4.91D-05 DE=-6.61D-07 OVMax= 8.30D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.76D-07 CP: 9.99D-01 1.07D+00 4.51D-01 9.20D-01 7.33D-01 CP: 8.16D-01 6.40D-01 E= -3298.68011967133 Delta-E= -0.000000153232 Rises=F Damp=F DIIS: error= 4.39D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68011967133 IErMin= 8 ErrMin= 4.39D-06 ErrMax= 4.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 2.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03-0.356D-02-0.186D-02 0.134D-02 0.262D-01 0.155D+00 Coeff-Com: 0.277D+00 0.545D+00 Coeff: 0.183D-03-0.356D-02-0.186D-02 0.134D-02 0.262D-01 0.155D+00 Coeff: 0.277D+00 0.545D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=2.03D-05 DE=-1.53D-07 OVMax= 4.09D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 9.99D-01 1.07D+00 4.51D-01 9.20D-01 7.36D-01 CP: 8.26D-01 6.86D-01 7.23D-01 E= -3298.68011968527 Delta-E= -0.000000013943 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68011968527 IErMin= 9 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-04-0.383D-03-0.423D-03-0.271D-02-0.253D-02 0.636D-02 Coeff-Com: 0.516D-01 0.291D+00 0.657D+00 Coeff: 0.347D-04-0.383D-03-0.423D-03-0.271D-02-0.253D-02 0.636D-02 Coeff: 0.516D-01 0.291D+00 0.657D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.17D-08 MaxDP=7.20D-06 DE=-1.39D-08 OVMax= 1.33D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.39D-08 CP: 9.99D-01 1.07D+00 4.51D-01 9.21D-01 7.37D-01 CP: 8.33D-01 6.96D-01 8.27D-01 8.05D-01 E= -3298.68011968735 Delta-E= -0.000000002075 Rises=F Damp=F DIIS: error= 4.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68011968735 IErMin=10 ErrMin= 4.11D-07 ErrMax= 4.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-05 0.126D-03-0.581D-04-0.163D-02-0.375D-02-0.105D-01 Coeff-Com: 0.229D-02 0.109D+00 0.360D+00 0.545D+00 Coeff: 0.195D-05 0.126D-03-0.581D-04-0.163D-02-0.375D-02-0.105D-01 Coeff: 0.229D-02 0.109D+00 0.360D+00 0.545D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=2.80D-06 DE=-2.08D-09 OVMax= 3.85D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 9.99D-01 1.07D+00 4.51D-01 9.21D-01 7.37D-01 CP: 8.32D-01 7.08D-01 8.33D-01 8.42D-01 7.47D-01 E= -3298.68011968728 Delta-E= 0.000000000067 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3298.68011968735 IErMin=11 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-05 0.121D-03 0.188D-04-0.617D-03-0.188D-02-0.695D-02 Coeff-Com: -0.494D-02 0.272D-01 0.126D+00 0.331D+00 0.530D+00 Coeff: -0.295D-05 0.121D-03 0.188D-04-0.617D-03-0.188D-02-0.695D-02 Coeff: -0.494D-02 0.272D-01 0.126D+00 0.331D+00 0.530D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.99D-09 MaxDP=8.12D-07 DE= 6.73D-11 OVMax= 1.03D-06 Error on total polarization charges = 0.01289 SCF Done: E(RB3LYP) = -3298.68011969 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0283 KE= 3.207741951719D+03 PE=-2.289749818686D+04 EE= 8.826687386644D+03 Leave Link 502 at Sun Jan 5 00:52:30 2025, MaxMem= 4026531840 cpu: 1830.9 elap: 81.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:52:30 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= 42778 NPrTT= 267116 LenC2= 26894 LenP2D= 82582. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 309 Leave Link 701 at Sun Jan 5 00:52:33 2025, MaxMem= 4026531840 cpu: 70.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:52:33 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:52:46 2025, MaxMem= 4026531840 cpu: 302.1 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.11427118D+00-9.77749019D+00-1.78697368D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003411962 -0.004258581 -0.003150300 2 6 0.003447684 0.001272674 -0.001928889 3 6 0.011458427 0.001812244 0.005281386 4 8 -0.008456245 -0.002713378 -0.001486520 5 6 -0.002617089 -0.003486114 -0.000061601 6 16 0.001864841 -0.000319271 0.001832143 7 1 -0.000711586 0.000781684 -0.001080497 8 1 0.000515743 0.000704725 -0.000214240 9 1 0.000068976 -0.000388722 0.000909797 10 1 -0.000216181 -0.000540583 0.000969985 11 7 0.006878283 -0.005627105 -0.001196855 12 6 -0.009405776 -0.005636159 0.002972721 13 6 0.003002808 0.008216915 0.008617393 14 8 0.002610481 -0.002414410 -0.003888072 15 6 -0.002737430 0.002517797 -0.001261073 16 16 0.003924060 0.001373942 -0.003580642 17 1 0.001799046 0.003595091 0.000213590 18 1 -0.001647831 -0.000656991 0.001254545 19 1 0.000267776 0.000363467 -0.002002825 20 1 -0.003367075 -0.000704831 -0.000708799 21 7 0.000452841 -0.003854468 -0.000947162 22 6 -0.002010942 0.000000885 0.001330391 23 6 0.000766985 0.003812155 0.002636461 24 8 -0.005247384 0.002587024 -0.002943324 25 6 0.001039327 -0.001564646 0.001010470 26 6 0.001849236 0.000416770 -0.001048219 27 7 -0.000091303 -0.000072893 0.002671122 28 6 -0.003027682 -0.000352075 -0.000138060 29 6 -0.002085678 -0.000765270 0.000316501 30 7 0.002797148 -0.000093346 -0.005128214 31 1 -0.002048667 -0.000592274 -0.000248472 32 1 0.000176334 -0.000761155 -0.002012787 33 1 -0.000508448 0.001441528 -0.001293191 34 1 -0.000250176 -0.000630453 -0.000127781 35 1 0.000184767 0.001646721 -0.000288512 36 1 0.000370210 0.000680674 -0.000188816 37 1 0.000143991 -0.000145684 -0.000383776 38 7 0.001263110 -0.000834531 0.002260773 39 6 0.001351338 0.003993390 0.001597756 40 6 -0.005053434 -0.002056426 0.001653716 41 8 0.002052018 0.001027187 -0.000816296 42 6 0.003409815 -0.003768072 -0.002943751 43 6 0.000731273 0.002704635 0.001454686 44 7 -0.003396296 0.000476270 -0.000519216 45 6 0.001064910 0.000069177 -0.001224405 46 6 0.002227240 -0.001037206 -0.002284349 47 7 0.000447773 -0.001053774 0.004766269 48 1 -0.002877847 0.004369324 0.001146351 49 1 -0.000160828 -0.002069619 -0.000420279 50 1 -0.000824654 0.000340432 -0.000266759 51 1 0.000231864 0.000019013 0.001006316 52 1 -0.000386082 0.000739397 0.000317083 53 1 -0.000436456 -0.000804922 0.000611262 54 1 0.000187831 0.000081880 0.000246379 55 30 -0.002867625 -0.002260749 0.000474935 56 6 -0.007678196 -0.006291929 0.008790952 57 8 0.000838876 0.003021926 -0.003855327 58 6 0.002729603 0.003571502 -0.002889805 59 1 -0.000203521 0.000487559 0.000717938 60 1 0.000052244 0.000090893 -0.000000885 61 1 -0.001638252 -0.000377550 -0.000141465 62 7 -0.003852465 0.001241735 -0.004036600 63 1 -0.000196105 0.000271306 0.000520501 64 1 -0.000248037 -0.000592082 0.000195267 65 6 -0.003176928 0.011669869 -0.001141880 66 8 0.002155765 -0.004861344 -0.000370932 67 6 0.001008094 -0.001334195 0.002129957 68 1 0.000004986 -0.000588977 -0.000550621 69 1 -0.000044901 -0.000364984 -0.000067611 70 1 -0.000570691 -0.000133470 -0.000542155 71 7 -0.000504100 0.000146208 -0.003859397 72 1 0.000917597 0.002420687 0.004381016 73 1 0.001469780 -0.000661190 0.000420524 74 6 0.006776113 0.002372552 0.012744614 75 8 -0.003665771 -0.000203990 -0.005049119 76 6 -0.000714120 0.000208969 -0.006124763 77 1 0.000666967 -0.000558580 0.000517063 78 1 0.000858219 -0.000420032 -0.000239112 79 1 -0.000123430 0.001552018 0.000005566 80 7 0.000925620 -0.002287962 -0.001456890 81 1 -0.000387690 -0.000502146 -0.000094531 82 1 0.000569994 -0.000582929 0.000133234 83 6 0.003712003 0.003275185 0.001068297 84 8 0.000902462 -0.004311868 -0.002251759 85 6 0.000984270 -0.000695092 -0.000561431 86 1 -0.000055591 -0.001123056 0.001101770 87 1 -0.001422748 -0.000093339 0.000043876 88 1 -0.000790373 -0.000306424 -0.001266191 89 7 0.001612630 0.001068832 -0.000429857 90 1 -0.000646217 -0.000504499 0.000425407 91 1 0.000168533 -0.000184894 -0.000033996 ------------------------------------------------------------------- Cartesian Forces: Max 0.012744614 RMS 0.002737835 Leave Link 716 at Sun Jan 5 00:52:46 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 0.040101073 RMS 0.003266639 Search for a local minimum. Step number 65 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32666D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 50 51 52 53 54 55 58 60 61 62 64 65 56 ITU= 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 ITU= 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96072. Iteration 1 RMS(Cart)= 0.17249920 RMS(Int)= 0.00309415 Iteration 2 RMS(Cart)= 0.01746329 RMS(Int)= 0.00003057 Iteration 3 RMS(Cart)= 0.00006447 RMS(Int)= 0.00002479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002479 ITry= 1 IFail=0 DXMaxC= 6.31D-01 DCOld= 1.00D+10 DXMaxT= 2.35D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76654 -0.00367 -0.01120 0.00000 -0.01120 2.75534 R2 1.91235 -0.00039 -0.00086 0.00000 -0.00086 1.91150 R3 2.58567 -0.00531 -0.01038 0.00000 -0.01038 2.57529 R4 2.89242 0.00038 0.00243 0.00000 0.00243 2.89485 R5 2.90137 0.00067 0.01815 0.00000 0.01815 2.91952 R6 2.06477 0.00000 -0.00055 0.00000 -0.00055 2.06422 R7 2.36165 -0.00312 -0.00934 0.00000 -0.00934 2.35231 R8 2.51861 0.00431 0.01155 0.00000 0.01155 2.53015 R9 3.51218 -0.00426 -0.01368 0.00000 -0.01368 3.49850 R10 2.06479 0.00051 0.00201 0.00000 0.00201 2.06680 R11 2.06193 0.00070 0.00431 0.00000 0.00431 2.06624 R12 4.42011 -0.00187 -0.00165 0.00000 -0.00165 4.41845 R13 2.73543 0.00693 0.02669 0.00000 0.02669 2.76212 R14 1.92688 -0.00028 -0.00451 0.00000 -0.00451 1.92237 R15 2.55668 0.00438 0.01477 0.00000 0.01477 2.57146 R16 2.90344 0.00431 0.01403 0.00000 0.01403 2.91746 R17 2.90768 0.00952 0.00562 0.00000 0.00562 2.91330 R18 2.05764 0.00136 0.00284 0.00000 0.00284 2.06049 R19 2.33242 -0.00474 -0.00528 0.00000 -0.00528 2.32714 R20 2.56436 0.00041 -0.00167 0.00000 -0.00167 2.56269 R21 3.51494 0.00149 -0.01647 0.00000 -0.01647 3.49848 R22 2.06460 0.00142 0.00422 0.00000 0.00422 2.06881 R23 2.06922 -0.00198 -0.00594 0.00000 -0.00594 2.06329 R24 4.41524 0.00522 -0.01133 0.00000 -0.01133 4.40392 R25 2.74469 0.00192 0.00403 0.00000 0.00403 2.74872 R26 1.91579 -0.00172 -0.00388 0.00000 -0.00388 1.91191 R27 2.59614 -0.00391 -0.00860 0.00000 -0.00860 2.58754 R28 2.90629 0.00405 0.00516 0.00000 0.00516 2.91144 R29 2.93289 0.00213 0.00377 0.00000 0.00377 2.93666 R30 2.07318 -0.00194 -0.00531 0.00000 -0.00531 2.06787 R31 2.33389 0.00499 0.00436 0.00000 0.00436 2.33826 R32 2.53630 0.00315 0.00325 0.00000 0.00325 2.53955 R33 2.82538 -0.00036 -0.00177 0.00000 -0.00177 2.82361 R34 2.07852 -0.00171 -0.00510 0.00000 -0.00510 2.07341 R35 2.06929 0.00014 0.00040 0.00000 0.00040 2.06969 R36 2.61241 0.00247 0.00515 0.00000 0.00515 2.61756 R37 2.59169 -0.00077 0.00039 0.00000 0.00039 2.59209 R38 2.55505 -0.00119 -0.00208 0.00000 -0.00208 2.55297 R39 1.91498 -0.00091 -0.00199 0.00000 -0.00199 1.91299 R40 2.61764 -0.00185 -0.00567 0.00000 -0.00567 2.61197 R41 2.04053 0.00020 0.00068 0.00000 0.00068 2.04121 R42 2.50388 0.00000 0.00167 0.00000 0.00167 2.50554 R43 2.04114 -0.00039 -0.00080 0.00000 -0.00080 2.04034 R44 4.04492 -0.00526 -0.01357 0.00000 -0.01357 4.03135 R45 2.74841 0.00182 -0.00454 0.00000 -0.00454 2.74387 R46 1.93581 -0.00465 -0.00684 0.00000 -0.00684 1.92896 R47 2.60185 -0.00439 -0.01275 0.00000 -0.01275 2.58909 R48 2.90953 0.00121 0.00787 0.00000 0.00787 2.91740 R49 2.92290 0.00096 0.00705 0.00000 0.00705 2.92995 R50 2.07499 -0.00171 -0.00534 0.00000 -0.00534 2.06964 R51 2.32719 0.00041 0.00098 0.00000 0.00098 2.32817 R52 2.55427 -0.00073 -0.00355 0.00000 -0.00355 2.55071 R53 2.82198 -0.00141 0.00200 0.00000 0.00200 2.82398 R54 2.07472 -0.00072 -0.00348 0.00000 -0.00348 2.07123 R55 2.06979 -0.00102 -0.00382 0.00000 -0.00382 2.06597 R56 2.61667 0.00216 0.00117 0.00000 0.00117 2.61784 R57 2.59665 -0.00532 -0.00444 0.00000 -0.00444 2.59221 R58 2.55156 0.00327 0.00232 0.00000 0.00232 2.55388 R59 1.91216 0.00028 0.00050 0.00000 0.00050 1.91266 R60 2.61432 -0.00432 -0.00174 0.00000 -0.00174 2.61258 R61 2.03901 0.00077 -0.00000 0.00000 -0.00000 2.03901 R62 2.50567 0.00095 0.00226 0.00000 0.00226 2.50793 R63 2.03980 0.00006 0.00027 0.00000 0.00027 2.04007 R64 4.08554 -0.00573 -0.07949 0.00000 -0.07949 4.00604 R65 2.32881 0.00050 0.00079 0.00000 0.00079 2.32961 R66 2.86956 -0.00030 0.00062 0.00000 0.00062 2.87018 R67 2.07008 -0.00056 -0.00299 0.00000 -0.00299 2.06709 R68 2.06581 0.00007 0.00015 0.00000 0.00015 2.06595 R69 2.06876 0.00008 0.00130 0.00000 0.00130 2.07006 R70 1.91069 -0.00057 -0.00195 0.00000 -0.00195 1.90874 R71 1.91560 -0.00051 -0.00151 0.00000 -0.00151 1.91410 R72 2.33915 -0.00397 -0.00690 0.00000 -0.00690 2.33225 R73 2.88048 -0.00157 -0.00666 0.00000 -0.00666 2.87382 R74 2.07052 -0.00070 -0.00237 0.00000 -0.00237 2.06815 R75 2.06614 0.00020 0.00015 0.00000 0.00015 2.06629 R76 2.06756 0.00059 0.00222 0.00000 0.00222 2.06977 R77 1.92620 -0.00354 -0.00378 0.00000 -0.00378 1.92242 R78 1.90859 0.00134 0.00286 0.00000 0.00286 1.91145 R79 2.32316 0.00212 0.00197 0.00000 0.00197 2.32513 R80 2.86891 -0.00158 -0.00365 0.00000 -0.00365 2.86526 R81 2.06930 -0.00035 -0.00211 0.00000 -0.00211 2.06719 R82 2.06325 0.00097 0.00223 0.00000 0.00223 2.06547 R83 2.06873 -0.00028 0.00085 0.00000 0.00085 2.06958 R84 1.90933 0.00019 0.00055 0.00000 0.00055 1.90988 R85 1.91204 -0.00055 -0.00058 0.00000 -0.00058 1.91147 R86 2.33039 -0.00346 -0.00140 0.00000 -0.00140 2.32900 R87 2.87028 -0.00063 -0.00082 0.00000 -0.00082 2.86946 R88 2.06860 0.00110 0.00312 0.00000 0.00312 2.07173 R89 2.06646 -0.00106 -0.00225 0.00000 -0.00225 2.06421 R90 2.07001 -0.00102 -0.00327 0.00000 -0.00327 2.06674 R91 1.90757 0.00027 0.00039 0.00000 0.00039 1.90796 R92 1.90977 0.00003 0.00045 0.00000 0.00045 1.91021 A1 2.04664 -0.00074 -0.00265 0.00000 -0.00265 2.04399 A2 2.14093 -0.00061 0.00067 0.00000 0.00067 2.14161 A3 2.09359 0.00136 0.00201 0.00000 0.00201 2.09560 A4 1.84174 0.00658 0.02726 0.00000 0.02727 1.86901 A5 1.95247 -0.00184 -0.01170 0.00000 -0.01171 1.94076 A6 1.86784 -0.00181 -0.00141 0.00000 -0.00141 1.86643 A7 1.96247 -0.00698 -0.01805 0.00000 -0.01806 1.94441 A8 1.94262 0.00010 -0.00506 0.00000 -0.00505 1.93757 A9 1.89466 0.00408 0.00952 0.00000 0.00953 1.90419 A10 2.07226 0.00211 0.02276 0.00000 0.02281 2.09507 A11 2.05666 -0.00041 -0.00888 0.00000 -0.00883 2.04783 A12 2.14821 -0.00117 -0.00832 0.00000 -0.00827 2.13994 A13 1.96295 -0.00207 -0.00023 0.00000 -0.00023 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0.00000 -0.02064 3.13734 D114 0.00255 0.00003 -0.00595 0.00000 -0.00595 -0.00340 D115 3.13579 -0.00051 0.00614 0.00000 0.00616 -3.14124 D116 3.14016 0.00001 -0.01418 0.00000 -0.01418 3.12598 D117 -0.00978 -0.00053 -0.00208 0.00000 -0.00207 -0.01186 D118 0.02647 0.00019 -0.01586 0.00000 -0.01587 0.01060 D119 -2.90688 0.00214 -0.04275 0.00000 -0.04268 -2.94956 D120 3.13038 -0.00019 0.01437 0.00000 0.01436 -3.13845 D121 0.19703 0.00175 -0.01252 0.00000 -0.01246 0.18457 D122 -0.01751 -0.00014 0.01320 0.00000 0.01320 -0.00431 D123 2.90199 -0.00195 0.05933 0.00000 0.05940 2.96138 D124 3.13266 0.00041 0.00080 0.00000 0.00079 3.13344 D125 -0.23103 -0.00140 0.04693 0.00000 0.04698 -0.18405 D126 -0.75375 0.00250 0.00684 0.00000 0.00686 -0.74689 D127 3.08787 -0.00412 0.06591 0.00000 0.06593 -3.12939 D128 1.12163 -0.00026 0.03006 0.00000 0.03004 1.15167 D129 2.64487 0.00448 -0.03653 0.00000 -0.03651 2.60836 D130 0.20332 -0.00214 0.02255 0.00000 0.02255 0.22586 D131 -1.76293 0.00172 -0.01330 0.00000 -0.01333 -1.77626 D132 1.49091 0.00075 0.00514 0.00000 0.00515 1.49605 D133 -0.69212 0.00110 0.01504 0.00000 0.01504 -0.67707 D134 -2.76020 0.00047 0.00181 0.00000 0.00181 -2.75840 D135 -1.98440 0.00038 0.04600 0.00000 0.04600 -1.93840 D136 2.11576 0.00073 0.05590 0.00000 0.05590 2.17166 D137 0.04767 0.00011 0.04267 0.00000 0.04266 0.09034 D138 0.14029 0.00034 -0.00954 0.00000 -0.00954 0.13075 D139 -3.00883 -0.00102 -0.03559 0.00000 -0.03560 -3.04442 D140 2.94823 0.00074 0.03146 0.00000 0.03146 2.97970 D141 -0.20089 -0.00062 0.00541 0.00000 0.00541 -0.19548 D142 -3.04242 0.00077 0.01381 0.00000 0.01381 -3.02860 D143 0.13654 -0.00009 -0.00749 0.00000 -0.00749 0.12904 D144 -0.83565 0.00036 0.00562 0.00000 0.00562 -0.83004 D145 2.34330 -0.00050 -0.01569 0.00000 -0.01569 2.32761 D146 1.21664 0.00080 0.00504 0.00000 0.00505 1.22169 D147 -1.88759 -0.00006 -0.01626 0.00000 -0.01626 -1.90386 D148 -1.03220 0.00161 -0.01033 0.00000 -0.01033 -1.04254 D149 1.08196 0.00013 -0.01401 0.00000 -0.01401 1.06795 D150 3.08570 0.00082 -0.00520 0.00000 -0.00520 3.08050 D151 3.02037 0.00095 -0.00431 0.00000 -0.00431 3.01606 D152 -1.14865 -0.00053 -0.00799 0.00000 -0.00799 -1.15664 D153 0.85509 0.00016 0.00082 0.00000 0.00082 0.85591 D154 0.99868 0.00152 0.00639 0.00000 0.00639 1.00507 D155 3.11285 0.00004 0.00271 0.00000 0.00271 3.11555 D156 -1.16660 0.00073 0.01152 0.00000 0.01152 -1.15508 D157 -0.04014 0.00060 0.03216 0.00000 0.03216 -0.00798 D158 3.09299 0.00059 0.00826 0.00000 0.00826 3.10125 D159 3.13977 -0.00017 0.01048 0.00000 0.01048 -3.13293 D160 -0.01029 -0.00018 -0.01342 0.00000 -0.01342 -0.02371 D161 -1.55217 -0.00118 -0.00089 0.00000 -0.00089 -1.55306 D162 1.55043 -0.00184 0.00098 0.00000 0.00098 1.55140 D163 2.61021 0.00074 0.00642 0.00000 0.00642 2.61663 D164 -0.57039 0.00007 0.00829 0.00000 0.00829 -0.56210 D165 0.58186 -0.00053 -0.00880 0.00000 -0.00880 0.57307 D166 -2.59873 -0.00120 -0.00693 0.00000 -0.00693 -2.60566 D167 3.10234 -0.00029 0.01411 0.00000 0.01410 3.11644 D168 -0.05057 -0.00040 0.01342 0.00000 0.01342 -0.03715 D169 -0.00935 0.00049 0.01323 0.00000 0.01323 0.00388 D170 3.12093 0.00037 0.01254 0.00000 0.01254 3.13347 D171 -3.11167 0.00101 -0.00129 0.00000 -0.00128 -3.11295 D172 0.02580 -0.00044 -0.01618 0.00000 -0.01618 0.00961 D173 -0.00366 0.00060 0.00059 0.00000 0.00060 -0.00307 D174 3.13380 -0.00085 -0.01430 0.00000 -0.01430 3.11950 D175 0.01970 -0.00148 -0.02309 0.00000 -0.02309 -0.00338 D176 3.13375 0.00026 0.00112 0.00000 0.00113 3.13487 D177 -3.11060 -0.00138 -0.02254 0.00000 -0.02254 -3.13313 D178 0.00345 0.00036 0.00167 0.00000 0.00167 0.00512 D179 0.01538 -0.00145 -0.01426 0.00000 -0.01426 0.00112 D180 3.13403 -0.00166 0.01459 0.00000 0.01460 -3.13455 D181 -3.12242 -0.00011 -0.00037 0.00000 -0.00038 -3.12279 D182 -0.00377 -0.00032 0.02848 0.00000 0.02849 0.02472 D183 -0.02130 0.00177 0.02271 0.00000 0.02270 0.00140 D184 -3.14068 0.00233 -0.00540 0.00000 -0.00538 3.13712 D185 -3.13446 -0.00004 -0.00230 0.00000 -0.00230 -3.13676 D186 0.02935 0.00052 -0.03040 0.00000 -0.03039 -0.00104 D187 1.84171 -0.00400 -0.07474 0.00000 -0.07462 1.76709 D188 -2.18605 0.00325 0.03977 0.00000 0.03965 -2.14640 D189 -0.21299 0.00057 -0.00124 0.00000 -0.00124 -0.21424 D190 -1.32696 -0.00443 -0.04059 0.00000 -0.04046 -1.36743 D191 0.92846 0.00282 0.07393 0.00000 0.07380 1.00226 D192 2.90152 0.00014 0.03291 0.00000 0.03291 2.93443 D193 -2.29441 0.00162 0.01744 0.00000 0.01744 -2.27697 D194 -0.17263 0.00204 0.02128 0.00000 0.02128 -0.15135 D195 1.95653 0.00121 0.00861 0.00000 0.00860 1.96514 D196 0.93169 -0.00177 -0.05873 0.00000 -0.05872 0.87297 D197 3.05347 -0.00134 -0.05489 0.00000 -0.05489 2.99858 D198 -1.10056 -0.00218 -0.06756 0.00000 -0.06756 -1.16811 D199 -2.21902 0.00046 0.00925 0.00000 0.00924 -2.20978 D200 -0.09653 0.00050 0.01071 0.00000 0.01071 -0.08583 D201 2.03287 -0.00001 0.00075 0.00000 0.00074 2.03362 D202 0.95201 -0.00017 -0.01236 0.00000 -0.01236 0.93965 D203 3.07450 -0.00013 -0.01090 0.00000 -0.01089 3.06360 D204 -1.07928 -0.00064 -0.02086 0.00000 -0.02086 -1.10014 D205 -2.25568 0.00160 0.02151 0.00000 0.02151 -2.23417 D206 -0.14162 0.00244 0.03250 0.00000 0.03249 -0.10913 D207 1.98735 0.00161 0.01996 0.00000 0.01996 2.00730 D208 0.97309 -0.00240 -0.06681 0.00000 -0.06681 0.90628 D209 3.08715 -0.00156 -0.05583 0.00000 -0.05582 3.03132 D210 -1.06707 -0.00239 -0.06836 0.00000 -0.06836 -1.13543 D211 -1.86943 0.00085 0.04086 0.00000 0.04086 -1.82857 D212 0.25803 0.00056 0.02521 0.00000 0.02521 0.28324 D213 2.38333 0.00063 0.03208 0.00000 0.03208 2.41541 D214 1.26477 -0.00052 0.01490 0.00000 0.01490 1.27967 D215 -2.89096 -0.00080 -0.00076 0.00000 -0.00075 -2.89171 D216 -0.76566 -0.00074 0.00612 0.00000 0.00612 -0.75954 Item Value Threshold Converged? Maximum Force 0.040101 0.000450 NO RMS Force 0.003267 0.000300 NO Maximum Displacement 0.631389 0.001800 NO RMS Displacement 0.169821 0.001200 NO Predicted change in Energy=-2.088977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:52:46 2025, MaxMem= 4026531840 cpu: 3.2 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.195293 5.090701 -0.607610 2 6 0 1.962152 5.078540 -1.385537 3 6 0 1.489989 6.531075 -1.503377 4 8 0 1.367041 7.231176 -0.481495 5 6 0 0.889420 4.189288 -0.718212 6 16 0 -0.614835 3.980767 -1.777053 7 1 0 3.239957 5.729228 0.175627 8 1 0 2.208738 4.666001 -2.366457 9 1 0 1.348006 3.212835 -0.538128 10 1 0 0.620731 4.618580 0.250835 11 7 0 -0.663815 9.025247 0.741888 12 6 0 -1.485926 8.031858 1.430173 13 6 0 -0.725493 7.393512 2.612436 14 8 0 -1.178995 7.431765 3.756720 15 6 0 -2.002314 7.011583 0.396214 16 16 0 -3.007749 5.635971 1.120198 17 1 0 0.071834 8.675894 0.132280 18 1 0 -2.319874 8.571942 1.879315 19 1 0 -2.609424 7.562187 -0.329577 20 1 0 -1.156480 6.583311 -0.145333 21 7 0 -2.900033 -3.717349 1.943932 22 6 0 -3.227367 -2.309695 1.779310 23 6 0 -4.099834 -2.038664 0.538742 24 8 0 -4.863210 -1.064942 0.525946 25 6 0 -1.907531 -1.490328 1.738914 26 6 0 -2.090211 -0.010569 1.641208 27 7 0 -2.586627 0.777979 2.666104 28 6 0 -1.856439 0.862361 0.609302 29 6 0 -2.648060 2.056814 2.234906 30 7 0 -2.214079 2.143513 0.985068 31 1 0 -1.928429 -3.998485 1.920218 32 1 0 -3.837174 -1.987004 2.628684 33 1 0 -1.341079 -1.742665 2.644074 34 1 0 -1.306979 -1.816198 0.882943 35 1 0 -2.851669 0.463858 3.591229 36 1 0 -1.463274 0.651818 -0.374487 37 1 0 -3.000332 2.879566 2.838843 38 7 0 -7.354105 0.302021 -0.326903 39 6 0 -7.735752 0.505118 -1.713040 40 6 0 -8.667260 -0.585475 -2.284251 41 8 0 -8.963180 -0.587667 -3.480198 42 6 0 -6.497908 0.646401 -2.635926 43 6 0 -5.603506 1.789819 -2.281214 44 7 0 -5.745294 3.075674 -2.776720 45 6 0 -4.537010 1.862257 -1.421556 46 6 0 -4.791711 3.859287 -2.226207 47 7 0 -4.038188 3.151356 -1.394141 48 1 0 -6.548579 -0.293379 -0.130474 49 1 0 -8.315531 1.433972 -1.736905 50 1 0 -5.912900 -0.278911 -2.582154 51 1 0 -6.859942 0.732389 -3.663915 52 1 0 -6.437240 3.384143 -3.447894 53 1 0 -4.116497 1.073547 -0.817121 54 1 0 -4.676730 4.909191 -2.449646 55 30 0 -2.392932 3.864200 -0.263215 56 6 0 4.227863 4.235262 -0.850927 57 8 0 4.202474 3.411159 -1.767410 58 6 0 5.413055 4.355372 0.091278 59 1 0 6.329903 4.422501 -0.501522 60 1 0 5.353804 5.218566 0.759554 61 1 0 5.478301 3.445481 0.697745 62 7 0 1.255164 7.003241 -2.734055 63 1 0 1.305163 6.410630 -3.550473 64 1 0 0.899420 7.944623 -2.848958 65 6 0 -0.877797 10.365741 0.836485 66 8 0 -1.764122 10.863439 1.536420 67 6 0 0.054441 11.229653 0.001438 68 1 0 0.519789 11.978595 0.649738 69 1 0 0.838034 10.660838 -0.506532 70 1 0 -0.535460 11.766860 -0.748933 71 7 0 0.456742 6.803447 2.307166 72 1 0 0.870867 6.850547 1.379167 73 1 0 1.015987 6.435671 3.065524 74 6 0 -3.844478 -4.605172 2.385167 75 8 0 -5.017387 -4.265206 2.535508 76 6 0 -3.356194 -6.012130 2.669767 77 1 0 -3.992916 -6.723471 2.135705 78 1 0 -2.314744 -6.177157 2.382015 79 1 0 -3.462583 -6.213449 3.741011 80 7 0 -3.931401 -2.867184 -0.505848 81 1 0 -3.362778 -3.698827 -0.425354 82 1 0 -4.489066 -2.740746 -1.340212 83 6 0 -7.806359 1.126543 0.669478 84 8 0 -8.659078 1.995645 0.478505 85 6 0 -7.215220 0.865283 2.043524 86 1 0 -7.964020 0.356495 2.661854 87 1 0 -6.312110 0.251948 2.006075 88 1 0 -6.993696 1.824715 2.519480 89 7 0 -9.130685 -1.491550 -1.397588 90 1 0 -8.868930 -1.449558 -0.423363 91 1 0 -9.772644 -2.208100 -1.707820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0685308 0.0270109 0.0233902 Leave Link 202 at Sun Jan 5 00:52:46 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7566.1422958696 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6797 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.45D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 471 GePol: Fraction of low-weight points (<1% of avg) = 6.93% GePol: Cavity surface area = 862.217 Ang**2 GePol: Cavity volume = 970.301 Ang**3 Leave Link 301 at Sun Jan 5 00:52:46 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 26880 LenP2D= 82536. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:52:47 2025, MaxMem= 4026531840 cpu: 21.6 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:52:47 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.012756 0.008728 0.078892 Rot= 0.999980 0.002327 0.005765 -0.000998 Ang= 0.72 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.011068 -0.021317 -0.071116 Rot= 0.999999 -0.000486 -0.001148 0.000969 Ang= -0.18 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.93D-02 Max alpha theta= 4.996 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 00:52:48 2025, MaxMem= 4026531840 cpu: 26.4 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138597627. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 6790. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 6783 4781. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 6790. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-13 for 3143 3094. E= -3298.68923077059 DIIS: error= 4.93D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68923077059 IErMin= 1 ErrMin= 4.93D-05 ErrMax= 4.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 85.918 Goal= None Shift= 0.000 RMSDP=3.98D-06 MaxDP=2.73D-04 OVMax= 3.32D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.98D-06 CP: 1.00D+00 E= -3298.68923180021 Delta-E= -0.000001029619 Rises=F Damp=F DIIS: error= 5.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68923180021 IErMin= 1 ErrMin= 4.93D-05 ErrMax= 5.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D+00 0.564D+00 Coeff: 0.436D+00 0.564D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=2.42D-04 DE=-1.03D-06 OVMax= 2.81D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 8.22D-01 E= -3298.68923226196 Delta-E= -0.000000461756 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68923226196 IErMin= 3 ErrMin= 3.35D-05 ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01 0.406D+00 0.584D+00 Coeff: 0.102D-01 0.406D+00 0.584D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.22D-07 MaxDP=1.15D-04 DE=-4.62D-07 OVMax= 1.49D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.99D-07 CP: 1.00D+00 9.29D-01 6.04D-01 E= -3298.68923264288 Delta-E= -0.000000380915 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68923264288 IErMin= 4 ErrMin= 4.68D-06 ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 5.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.214D+00 0.338D+00 0.460D+00 Coeff: -0.129D-01 0.214D+00 0.338D+00 0.460D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=2.39D-05 DE=-3.81D-07 OVMax= 3.43D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.21D-08 CP: 1.00D+00 9.25D-01 6.41D-01 5.56D-01 E= -3298.68923266287 Delta-E= -0.000000019993 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68923266287 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-10 BMatP= 2.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-02 0.629D-01 0.100D+00 0.207D+00 0.636D+00 Coeff: -0.601D-02 0.629D-01 0.100D+00 0.207D+00 0.636D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.61D-08 MaxDP=3.80D-06 DE=-2.00D-08 OVMax= 5.86D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.81D-08 CP: 1.00D+00 9.28D-01 6.38D-01 5.82D-01 8.05D-01 E= -3298.68923266352 Delta-E= -0.000000000649 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68923266352 IErMin= 6 ErrMin= 2.81D-07 ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-11 BMatP= 7.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-02 0.150D-01 0.238D-01 0.684D-01 0.311D+00 0.583D+00 Coeff: -0.200D-02 0.150D-01 0.238D-01 0.684D-01 0.311D+00 0.583D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=1.24D-06 DE=-6.49D-10 OVMax= 2.43D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.99D-09 CP: 1.00D+00 9.28D-01 6.38D-01 5.91D-01 8.46D-01 CP: 7.23D-01 E= -3298.68923266371 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68923266371 IErMin= 7 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 7.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-03 0.280D-03 0.292D-03 0.116D-01 0.942D-01 0.349D+00 Coeff-Com: 0.545D+00 Coeff: -0.325D-03 0.280D-03 0.292D-03 0.116D-01 0.942D-01 0.349D+00 Coeff: 0.545D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.88D-09 MaxDP=7.33D-07 DE=-1.96D-10 OVMax= 1.15D-06 Error on total polarization charges = 0.01300 SCF Done: E(RB3LYP) = -3298.68923266 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0283 KE= 3.207785746180D+03 PE=-2.290120801140D+04 EE= 8.828590736691D+03 Leave Link 502 at Sun Jan 5 00:53:46 2025, MaxMem= 4026531840 cpu: 1267.6 elap: 57.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:53:46 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= 42778 NPrTT= 267116 LenC2= 26880 LenP2D= 82536. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 310 Leave Link 701 at Sun Jan 5 00:53:49 2025, MaxMem= 4026531840 cpu: 70.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:53:49 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:54:02 2025, MaxMem= 4026531840 cpu: 302.6 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.17151117D+00-9.28441988D+00-1.64750276D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000092555 0.000044503 -0.000024499 2 6 0.000055249 -0.000088837 -0.000094232 3 6 0.000238700 -0.000127352 -0.000372930 4 8 0.000056710 0.000007091 0.000060212 5 6 0.000090394 -0.000169977 0.000014050 6 16 -0.000315639 -0.000039213 -0.000230254 7 1 0.000029378 0.000048545 -0.000030289 8 1 0.000001926 0.000059236 -0.000070630 9 1 -0.000008938 0.000018522 0.000020377 10 1 -0.000049714 -0.000028540 -0.000020425 11 7 -0.000333457 0.000254397 -0.000248069 12 6 0.000034271 0.000196045 0.000063956 13 6 0.000067767 0.000028910 -0.000100300 14 8 -0.000118622 -0.000202730 0.000125029 15 6 0.000126631 0.000052003 0.000054720 16 16 0.000026257 0.000377838 -0.000069250 17 1 0.000205087 0.000036435 0.000133802 18 1 -0.000079352 -0.000058442 0.000063497 19 1 0.000002875 0.000020854 -0.000019640 20 1 -0.000118252 -0.000016129 -0.000002452 21 7 -0.000031618 -0.000164705 -0.000117455 22 6 -0.000024060 0.000034340 0.000037598 23 6 0.000005398 -0.000041859 0.000100581 24 8 -0.000078170 0.000103353 -0.000133307 25 6 0.000057349 -0.000051918 0.000044967 26 6 -0.000003110 -0.000013508 0.000067079 27 7 -0.000030321 0.000057119 -0.000010478 28 6 0.000011137 0.000018091 -0.000271839 29 6 -0.000210838 -0.000207568 -0.000033861 30 7 0.000070939 0.000465626 0.000485544 31 1 -0.000020409 0.000004922 0.000045085 32 1 0.000047934 0.000039575 -0.000049021 33 1 -0.000010231 0.000018252 -0.000014416 34 1 0.000043074 0.000028539 -0.000008055 35 1 0.000002901 -0.000011278 -0.000034532 36 1 0.000019205 0.000002620 0.000000196 37 1 0.000056019 0.000007314 0.000018610 38 7 -0.000155984 -0.000143761 0.000070232 39 6 0.000117357 0.000384815 0.000063540 40 6 -0.000182979 0.000046687 0.000087302 41 8 0.000116097 0.000020901 -0.000042878 42 6 0.000156766 -0.000278334 -0.000192999 43 6 -0.000176704 0.000125466 0.000116130 44 7 -0.000025725 -0.000000959 -0.000032349 45 6 0.000051784 0.000046430 -0.000041757 46 6 -0.000059672 -0.000031662 0.000076216 47 7 -0.000134602 0.000063794 0.000050943 48 1 -0.000027872 0.000118057 0.000000418 49 1 -0.000054117 -0.000051902 0.000007650 50 1 -0.000051828 -0.000012164 -0.000028486 51 1 0.000041019 0.000017824 -0.000029321 52 1 -0.000006895 -0.000037618 -0.000008311 53 1 0.000054034 -0.000035122 -0.000014708 54 1 0.000026058 -0.000008800 -0.000015803 55 30 0.000485712 -0.000641610 0.000111261 56 6 -0.000208928 -0.000312618 0.000279205 57 8 -0.000016072 0.000143789 -0.000087403 58 6 -0.000007285 0.000186957 -0.000066756 59 1 0.000019761 0.000009580 0.000015150 60 1 0.000013583 -0.000000803 0.000012020 61 1 -0.000030437 -0.000025215 -0.000072455 62 7 0.000027654 0.000039774 0.000111975 63 1 -0.000046756 -0.000046302 0.000007503 64 1 0.000013607 0.000002222 -0.000019149 65 6 -0.000053550 -0.000147393 -0.000010812 66 8 -0.000037640 0.000011646 0.000071703 67 6 0.000046925 -0.000046492 0.000031069 68 1 0.000016637 -0.000011626 -0.000008053 69 1 0.000015349 -0.000016602 -0.000028054 70 1 -0.000027318 0.000003375 0.000021484 71 7 -0.000054965 -0.000138653 0.000019585 72 1 0.000093271 0.000220165 -0.000007568 73 1 -0.000051239 -0.000091329 0.000036223 74 6 0.000131193 0.000124139 0.000475405 75 8 -0.000084289 -0.000055286 -0.000174363 76 6 0.000049042 0.000036008 -0.000205997 77 1 0.000000854 -0.000019235 0.000026700 78 1 0.000022531 -0.000048665 -0.000007869 79 1 -0.000032855 0.000063095 -0.000002361 80 7 0.000024438 -0.000022114 0.000000460 81 1 0.000028329 0.000013966 -0.000028128 82 1 0.000031229 -0.000009854 0.000008312 83 6 -0.000090772 -0.000093704 0.000084912 84 8 0.000102533 -0.000075165 -0.000108652 85 6 0.000063458 -0.000041527 -0.000039436 86 1 -0.000036197 0.000028182 0.000020989 87 1 -0.000084512 0.000037354 0.000016089 88 1 0.000008050 -0.000002223 -0.000008976 89 7 0.000029588 0.000028296 0.000058696 90 1 0.000006924 -0.000013732 0.000028825 91 1 0.000036385 -0.000014125 -0.000006726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641610 RMS 0.000119963 Leave Link 716 at Sun Jan 5 00:54:02 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.2 (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 0.003633494 RMS 0.000273912 Search for a local minimum. Step number 66 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27391D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 50 51 52 53 54 55 58 60 61 62 63 64 65 56 66 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 ITU= 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.48981 0.00001 0.00054 0.00150 0.00183 Eigenvalues --- 0.00269 0.00323 0.00418 0.00451 0.00463 Eigenvalues --- 0.00491 0.00509 0.00540 0.00595 0.00658 Eigenvalues --- 0.00676 0.00712 0.00735 0.00855 0.00901 Eigenvalues --- 0.01063 0.01157 0.01241 0.01325 0.01378 Eigenvalues --- 0.01438 0.01455 0.01489 0.01501 0.01577 Eigenvalues --- 0.01646 0.01704 0.01882 0.01956 0.01996 Eigenvalues --- 0.02085 0.02105 0.02132 0.02165 0.02185 Eigenvalues --- 0.02260 0.02283 0.02343 0.02371 0.02376 Eigenvalues --- 0.02423 0.02468 0.02483 0.02521 0.02541 Eigenvalues --- 0.02555 0.02599 0.02740 0.02828 0.03044 Eigenvalues --- 0.03193 0.03336 0.03582 0.03649 0.03677 Eigenvalues --- 0.03993 0.04101 0.04150 0.04363 0.04511 Eigenvalues --- 0.04740 0.04838 0.04974 0.05126 0.05351 Eigenvalues --- 0.05411 0.05454 0.05533 0.05939 0.05969 Eigenvalues --- 0.06169 0.06297 0.06356 0.06536 0.06683 Eigenvalues --- 0.06931 0.06941 0.06959 0.06999 0.07205 Eigenvalues --- 0.07410 0.07567 0.07586 0.07648 0.07696 Eigenvalues --- 0.07859 0.09086 0.09557 0.09699 0.10359 Eigenvalues --- 0.10715 0.11233 0.11545 0.11824 0.12402 Eigenvalues --- 0.12850 0.13103 0.13603 0.13965 0.14544 Eigenvalues --- 0.14764 0.14906 0.15257 0.15623 0.15696 Eigenvalues --- 0.15798 0.15902 0.15920 0.15932 0.15953 Eigenvalues --- 0.15972 0.15988 0.15990 0.15993 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16013 0.16016 0.16025 0.16038 0.16050 Eigenvalues --- 0.16053 0.16118 0.16121 0.16274 0.16317 Eigenvalues --- 0.16761 0.16951 0.17351 0.17693 0.17882 Eigenvalues --- 0.18315 0.18610 0.19270 0.19719 0.20638 Eigenvalues --- 0.21286 0.21595 0.22042 0.22181 0.22420 Eigenvalues --- 0.22639 0.22767 0.22947 0.23190 0.23513 Eigenvalues --- 0.23533 0.23809 0.23870 0.24149 0.24736 Eigenvalues --- 0.24817 0.24963 0.24975 0.24990 0.25038 Eigenvalues --- 0.25125 0.25231 0.25301 0.25365 0.25565 Eigenvalues --- 0.25805 0.26140 0.26331 0.27380 0.28736 Eigenvalues --- 0.28882 0.29038 0.29261 0.29587 0.29612 Eigenvalues --- 0.30351 0.30671 0.31513 0.31536 0.31557 Eigenvalues --- 0.31592 0.31653 0.32094 0.33224 0.33369 Eigenvalues --- 0.33443 0.34370 0.34599 0.34730 0.34767 Eigenvalues --- 0.34802 0.34809 0.34812 0.34812 0.34813 Eigenvalues --- 0.34814 0.34817 0.34833 0.34906 0.35094 Eigenvalues --- 0.35665 0.35844 0.35937 0.35966 0.36003 Eigenvalues --- 0.36025 0.36029 0.36038 0.36059 0.36094 Eigenvalues --- 0.36112 0.36119 0.36150 0.36178 0.36356 Eigenvalues --- 0.36440 0.37278 0.41434 0.42326 0.43868 Eigenvalues --- 0.45029 0.45938 0.45965 0.45968 0.45972 Eigenvalues --- 0.45976 0.45990 0.46018 0.46994 0.47503 Eigenvalues --- 0.48105 0.48648 0.51184 0.51302 0.51354 Eigenvalues --- 0.51390 0.51482 0.52086 0.53566 0.54034 Eigenvalues --- 0.54232 0.54742 0.54971 0.55198 0.56081 Eigenvalues --- 0.56166 0.56935 0.57971 0.58377 0.58737 Eigenvalues --- 0.69557 0.91098 0.91436 0.91537 0.92956 Eigenvalues --- 0.96639 0.97431 0.97786 1.00158 1.55428 Eigenvalues --- 1.99474 7.57420 Eigenvalue 1 is -4.90D-01 should be greater than 0.000000 Eigenvector: A38 A70 A71 D129 A32 1 -0.38411 0.29239 -0.25296 -0.19088 0.17366 R44 D33 A19 A57 D68 1 0.17118 -0.14222 0.13149 -0.12780 0.12651 RFO step: Lambda=-4.89826399D-01 EMin=-4.89814929D-01 I= 1 Eig= -4.90D-01 Dot1= -1.39D-03 I= 1 Stepn= -5.87D-01 RXN= 5.87D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.39D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.87D-01 in eigenvector direction(s). Step.Grad= -1.95D-04. Quartic linear search produced a step of -0.66652. Maximum step size ( 0.235) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.30129491 RMS(Int)= 0.01257204 Iteration 2 RMS(Cart)= 0.17491284 RMS(Int)= 0.00269773 Iteration 3 RMS(Cart)= 0.00904301 RMS(Int)= 0.00048592 Iteration 4 RMS(Cart)= 0.00001769 RMS(Int)= 0.00048588 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048588 ITry= 1 IFail=0 DXMaxC= 1.77D+00 DCOld= 1.00D+10 DXMaxT= 2.35D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75534 -0.00005 -0.00031 -0.02494 -0.02525 2.73010 R2 1.91150 0.00001 -0.00002 0.00890 0.00888 1.92037 R3 2.57529 -0.00020 -0.00028 -0.03366 -0.03394 2.54135 R4 2.89485 -0.00019 0.00007 0.00081 0.00087 2.89572 R5 2.91952 0.00027 0.00049 -0.00139 -0.00090 2.91862 R6 2.06422 0.00004 -0.00001 0.00414 0.00412 2.06834 R7 2.35231 0.00005 -0.00025 -0.01349 -0.01375 2.33856 R8 2.53015 -0.00010 0.00031 0.01247 0.01279 2.54294 R9 3.49850 0.00005 -0.00037 -0.02647 -0.02685 3.47165 R10 2.06680 -0.00002 0.00005 0.00360 0.00365 2.07046 R11 2.06624 -0.00001 0.00012 0.00557 0.00569 2.07192 R12 4.41845 0.00028 -0.00005 -0.01954 -0.01959 4.39886 R13 2.76212 -0.00003 0.00073 0.04383 0.04456 2.80668 R14 1.92237 0.00005 -0.00012 0.01637 0.01625 1.93862 R15 2.57146 -0.00019 0.00040 -0.00538 -0.00498 2.56648 R16 2.91746 0.00011 0.00038 0.00515 0.00553 2.92300 R17 2.91330 0.00006 0.00015 0.03662 0.03677 2.95007 R18 2.06049 0.00006 0.00008 0.01234 0.01242 2.07290 R19 2.32714 0.00016 -0.00014 -0.02746 -0.02760 2.29953 R20 2.56269 -0.00002 -0.00005 0.00888 0.00883 2.57152 R21 3.49848 -0.00018 -0.00045 0.01007 0.00962 3.50809 R22 2.06881 0.00002 0.00011 0.00966 0.00978 2.07859 R23 2.06329 -0.00008 -0.00016 -0.01042 -0.01059 2.05270 R24 4.40392 0.00053 -0.00031 0.03952 0.03921 4.44313 R25 2.74872 0.00007 0.00011 0.01483 0.01494 2.76365 R26 1.91191 -0.00002 -0.00011 -0.00347 -0.00358 1.90833 R27 2.58754 -0.00009 -0.00023 -0.02272 -0.02296 2.56458 R28 2.91144 0.00005 0.00014 0.02797 0.02811 2.93956 R29 2.93666 -0.00008 0.00010 0.00582 0.00592 2.94258 R30 2.06787 -0.00005 -0.00014 -0.01844 -0.01858 2.04929 R31 2.33826 0.00013 0.00012 0.02278 0.02290 2.36116 R32 2.53955 0.00004 0.00009 0.01688 0.01696 2.55651 R33 2.82361 -0.00003 -0.00005 0.00073 0.00068 2.82430 R34 2.07341 -0.00002 -0.00014 -0.00758 -0.00772 2.06569 R35 2.06969 0.00002 0.00001 0.00151 0.00152 2.07122 R36 2.61756 0.00003 0.00014 0.03300 0.03314 2.65070 R37 2.59209 -0.00003 0.00001 -0.02877 -0.02878 2.56330 R38 2.55297 -0.00003 -0.00006 0.02089 0.02087 2.57383 R39 1.91299 -0.00003 -0.00005 -0.00428 -0.00434 1.90866 R40 2.61197 0.00003 -0.00015 -0.02266 -0.02283 2.58914 R41 2.04121 0.00001 0.00002 0.00188 0.00189 2.04310 R42 2.50554 0.00000 0.00005 0.00108 0.00113 2.50667 R43 2.04034 -0.00000 -0.00002 -0.00378 -0.00381 2.03654 R44 4.03135 -0.00018 -0.00037 -0.10053 -0.10090 3.93045 R45 2.74387 -0.00003 -0.00012 0.00159 0.00147 2.74533 R46 1.92896 -0.00009 -0.00019 -0.02204 -0.02223 1.90674 R47 2.58909 -0.00012 -0.00035 -0.02823 -0.02857 2.56052 R48 2.91740 -0.00009 0.00021 -0.00146 -0.00124 2.91616 R49 2.92995 0.00020 0.00019 0.02497 0.02517 2.95512 R50 2.06964 -0.00002 -0.00015 -0.00902 -0.00916 2.06048 R51 2.32817 0.00002 0.00003 0.00117 0.00120 2.32937 R52 2.55071 0.00002 -0.00010 0.00083 0.00073 2.55145 R53 2.82398 0.00005 0.00005 0.00932 0.00937 2.83335 R54 2.07123 -0.00002 -0.00009 -0.00317 -0.00326 2.06797 R55 2.06597 0.00002 -0.00010 -0.00866 -0.00877 2.05720 R56 2.61784 -0.00009 0.00003 0.00950 0.00954 2.62737 R57 2.59221 0.00018 -0.00012 0.00820 0.00807 2.60029 R58 2.55388 -0.00006 0.00006 -0.00341 -0.00335 2.55054 R59 1.91266 -0.00000 0.00001 0.00244 0.00245 1.91511 R60 2.61258 0.00007 -0.00005 -0.00372 -0.00378 2.60880 R61 2.03901 0.00004 -0.00000 0.00925 0.00925 2.04826 R62 2.50793 -0.00000 0.00006 -0.00096 -0.00090 2.50703 R63 2.04007 -0.00000 0.00001 0.00122 0.00123 2.04130 R64 4.00604 0.00016 -0.00217 0.01237 0.01021 4.01625 R65 2.32961 -0.00003 0.00002 0.00008 0.00010 2.32971 R66 2.87018 -0.00005 0.00002 -0.01583 -0.01581 2.85437 R67 2.06709 0.00001 -0.00008 -0.00211 -0.00219 2.06490 R68 2.06595 0.00001 0.00000 0.00282 0.00282 2.06877 R69 2.07006 -0.00002 0.00004 -0.00228 -0.00225 2.06781 R70 1.90874 0.00002 -0.00005 -0.00177 -0.00182 1.90692 R71 1.91410 -0.00000 -0.00004 -0.00290 -0.00294 1.91116 R72 2.33225 0.00007 -0.00019 -0.00582 -0.00600 2.32625 R73 2.87382 -0.00003 -0.00018 -0.01476 -0.01494 2.85888 R74 2.06815 -0.00000 -0.00006 -0.00379 -0.00385 2.06430 R75 2.06629 0.00003 0.00000 0.00473 0.00474 2.07103 R76 2.06977 -0.00000 0.00006 0.00198 0.00204 2.07181 R77 1.92242 0.00005 -0.00010 -0.02249 -0.02259 1.89983 R78 1.91145 0.00003 0.00008 0.01092 0.01100 1.92244 R79 2.32513 0.00004 0.00005 0.00817 0.00822 2.33335 R80 2.86526 -0.00005 -0.00010 -0.02518 -0.02527 2.83998 R81 2.06719 0.00000 -0.00006 -0.00214 -0.00220 2.06500 R82 2.06547 0.00003 0.00006 0.01096 0.01102 2.07649 R83 2.06958 -0.00001 0.00002 -0.00479 -0.00477 2.06482 R84 1.90988 0.00000 0.00001 0.00151 0.00153 1.91140 R85 1.91147 -0.00002 -0.00002 -0.00498 -0.00500 1.90647 R86 2.32900 -0.00011 -0.00004 -0.01494 -0.01497 2.31402 R87 2.86946 -0.00005 -0.00002 -0.01941 -0.01943 2.85003 R88 2.07173 0.00002 0.00009 0.00753 0.00762 2.07935 R89 2.06421 -0.00009 -0.00006 -0.01407 -0.01413 2.05008 R90 2.06674 -0.00001 -0.00009 -0.00629 -0.00638 2.06036 R91 1.90796 0.00002 0.00001 0.00282 0.00283 1.91080 R92 1.91021 -0.00001 0.00001 -0.00101 -0.00099 1.90922 A1 2.04399 0.00004 -0.00007 -0.00763 -0.00770 2.03629 A2 2.14161 -0.00006 0.00002 -0.00210 -0.00208 2.13953 A3 2.09560 0.00003 0.00005 0.00968 0.00974 2.10534 A4 1.86901 -0.00021 0.00074 0.02835 0.02872 1.89773 A5 1.94076 -0.00014 -0.00032 -0.00752 -0.00765 1.93311 A6 1.86643 0.00014 -0.00004 -0.00289 -0.00304 1.86339 A7 1.94441 0.00046 -0.00049 -0.04632 -0.04666 1.89776 A8 1.93757 -0.00015 -0.00014 0.00104 0.00105 1.93861 A9 1.90419 -0.00011 0.00026 0.02868 0.02891 1.93310 A10 2.09507 -0.00008 0.00059 0.01740 0.01791 2.11298 A11 2.04783 0.00005 -0.00027 -0.00954 -0.00989 2.03794 A12 2.13994 0.00003 -0.00026 -0.00735 -0.00769 2.13225 A13 1.96272 0.00004 -0.00001 -0.05484 -0.05483 1.90789 A14 1.86906 -0.00034 0.00004 0.04052 0.04080 1.90987 A15 1.90440 0.00036 -0.00029 0.01058 0.00955 1.91395 A16 1.91166 0.00004 0.00020 0.02621 0.02712 1.93878 A17 1.92991 -0.00010 0.00011 -0.00693 -0.00727 1.92263 A18 1.88350 -0.00001 -0.00007 -0.01274 -0.01314 1.87037 A19 1.82680 0.00142 -0.00038 -0.07722 -0.07760 1.74920 A20 2.04376 0.00013 0.00026 0.05684 0.05669 2.10045 A21 2.15116 -0.00016 -0.00028 -0.03467 -0.03536 2.11581 A22 2.08712 0.00003 -0.00010 -0.01969 -0.02020 2.06692 A23 1.94398 0.00019 -0.00145 -0.02404 -0.02526 1.91871 A24 1.89902 0.00054 -0.00018 0.05229 0.05220 1.95122 A25 1.86243 -0.00018 0.00015 0.01400 0.01453 1.87696 A26 1.98771 -0.00059 0.00196 -0.01853 -0.01656 1.97115 A27 1.84013 0.00014 -0.00024 0.00927 0.00864 1.84877 A28 1.92612 -0.00011 -0.00035 -0.03376 -0.03457 1.89155 A29 2.11453 0.00003 0.00008 0.00413 0.00411 2.11864 A30 2.02297 0.00006 -0.00003 0.01506 0.01493 2.03791 A31 2.14567 -0.00008 -0.00004 -0.01910 -0.01924 2.12643 A32 1.99477 -0.00189 -0.00028 -0.10198 -0.10165 1.89312 A33 1.87291 0.00031 -0.00015 0.02631 0.02548 1.89840 A34 1.91002 0.00070 0.00059 0.05382 0.05439 1.96441 A35 1.90900 0.00054 0.00040 0.02155 0.02186 1.93086 A36 1.89994 0.00060 -0.00035 0.02207 0.02297 1.92291 A37 1.87345 -0.00019 -0.00021 -0.01785 -0.01926 1.85419 A38 1.76144 0.00363 0.00213 0.22557 0.22770 1.98914 A39 2.07416 -0.00004 -0.00011 -0.01248 -0.01259 2.06157 A40 2.10451 0.00009 0.00059 0.03891 0.03950 2.14401 A41 2.08262 -0.00005 -0.00034 -0.02544 -0.02579 2.05683 A42 1.97014 0.00004 0.00022 -0.00114 -0.00122 1.96892 A43 1.89871 -0.00005 -0.00081 -0.02901 -0.02986 1.86885 A44 1.89963 -0.00000 0.00020 0.01022 0.01062 1.91025 A45 1.94687 -0.00008 -0.00002 -0.00198 -0.00229 1.94458 A46 1.83128 0.00006 0.00007 0.00188 0.00189 1.83318 A47 1.91558 0.00004 0.00040 0.02302 0.02351 1.93909 A48 2.08994 0.00024 0.00029 0.06602 0.06631 2.15624 A49 2.03360 -0.00020 -0.00034 -0.05707 -0.05742 1.97618 A50 2.15850 -0.00005 0.00006 -0.00866 -0.00861 2.14989 A51 2.00427 0.00014 0.00062 0.03796 0.03844 2.04272 A52 1.87105 0.00008 0.00006 0.02466 0.02465 1.89570 A53 1.90619 -0.00011 -0.00039 -0.04101 -0.04106 1.86513 A54 1.92285 -0.00013 -0.00039 -0.02088 -0.02210 1.90074 A55 1.88661 0.00001 0.00008 -0.00506 -0.00463 1.88199 A56 1.86840 0.00001 -0.00003 0.00188 0.00199 1.87040 A57 2.16424 0.00000 -0.00008 0.07505 0.07503 2.23927 A58 2.28976 -0.00001 0.00007 -0.07085 -0.07074 2.21902 A59 1.82908 0.00001 0.00002 -0.00427 -0.00435 1.82474 A60 1.89549 0.00003 -0.00011 -0.00581 -0.00597 1.88952 A61 2.20604 -0.00003 0.00033 0.00961 0.00994 2.21598 A62 2.18158 0.00000 -0.00022 -0.00391 -0.00413 2.17745 A63 1.91905 -0.00004 0.00003 0.01240 0.01232 1.93137 A64 2.24358 0.00002 0.00009 0.00075 0.00090 2.24448 A65 2.12053 0.00002 -0.00012 -0.01313 -0.01321 2.10732 A66 1.92611 -0.00005 0.00008 -0.01767 -0.01768 1.90843 A67 2.16233 0.00002 0.00003 0.00933 0.00932 2.17165 A68 2.19474 0.00003 -0.00012 0.00840 0.00828 2.20302 A69 1.85496 0.00005 -0.00001 0.01550 0.01570 1.87066 A70 2.22716 -0.00040 0.00185 -0.17171 -0.16883 2.05832 A71 2.18571 0.00035 -0.00166 0.14855 0.14534 2.33105 A72 2.06317 0.00017 0.00003 0.03779 0.03777 2.10094 A73 2.12153 -0.00028 0.00025 -0.03493 -0.03467 2.08686 A74 2.06186 0.00011 0.00000 -0.00525 -0.00521 2.05665 A75 1.99654 -0.00025 0.00001 -0.01576 -0.01527 1.98127 A76 1.95103 0.00054 -0.00008 0.06118 0.06098 2.01201 A77 1.85311 -0.00011 0.00032 -0.01541 -0.01555 1.83756 A78 1.90271 -0.00025 -0.00016 -0.03615 -0.03612 1.86659 A79 1.84590 0.00010 -0.00025 0.00368 0.00318 1.84908 A80 1.90963 -0.00005 0.00017 0.00062 0.00050 1.91013 A81 2.10058 -0.00008 -0.00032 -0.02762 -0.02801 2.07258 A82 2.02452 -0.00005 0.00017 0.00568 0.00577 2.03029 A83 2.15796 0.00013 0.00016 0.02226 0.02234 2.18030 A84 1.98916 0.00011 -0.00046 -0.01531 -0.01586 1.97330 A85 1.89652 0.00011 -0.00001 0.01893 0.01899 1.91551 A86 1.87809 -0.00015 0.00002 -0.01159 -0.01166 1.86643 A87 1.89110 -0.00001 0.00017 0.01445 0.01466 1.90576 A88 1.94036 -0.00006 0.00012 0.00152 0.00141 1.94177 A89 1.86427 -0.00000 0.00020 -0.00726 -0.00700 1.85727 A90 2.17009 -0.00028 0.00040 -0.01557 -0.01515 2.15494 A91 2.28430 0.00027 -0.00055 0.00708 0.00654 2.29084 A92 1.82835 0.00001 0.00015 0.00859 0.00871 1.83706 A93 1.89682 0.00000 -0.00018 -0.01180 -0.01199 1.88484 A94 2.20193 -0.00004 0.00031 0.00966 0.00997 2.21190 A95 2.18437 0.00003 -0.00013 0.00217 0.00205 2.18641 A96 1.92004 -0.00005 -0.00001 -0.00942 -0.00949 1.91054 A97 2.23377 0.00004 -0.00022 0.00602 0.00578 2.23955 A98 2.12922 0.00002 0.00022 0.00366 0.00386 2.13308 A99 1.92487 0.00009 0.00008 0.00800 0.00801 1.93288 A100 2.15885 -0.00003 0.00003 -0.00168 -0.00169 2.15716 A101 2.19946 -0.00005 -0.00010 -0.00637 -0.00651 2.19295 A102 1.85469 -0.00005 -0.00004 0.00465 0.00459 1.85928 A103 2.21948 0.00033 -0.00043 -0.00794 -0.00836 2.21112 A104 2.20900 -0.00028 0.00046 0.00332 0.00379 2.21279 A105 2.14965 0.00150 0.00022 0.05845 0.05737 2.20703 A106 1.93404 -0.00040 -0.00167 0.01734 0.01546 1.94950 A107 1.83544 -0.00077 0.00183 -0.06843 -0.06617 1.76927 A108 1.86292 -0.00062 -0.00060 -0.01644 -0.01769 1.84522 A109 1.94721 -0.00067 0.00180 -0.02946 -0.02703 1.92018 A110 1.67700 0.00081 -0.00217 0.03311 0.03125 1.70825 A111 2.13738 -0.00007 -0.00004 0.00805 0.00798 2.14537 A112 2.01623 -0.00005 -0.00016 -0.03146 -0.03164 1.98459 A113 2.12954 0.00012 0.00021 0.02350 0.02368 2.15322 A114 1.89940 0.00005 0.00015 0.01105 0.01123 1.91063 A115 1.98160 0.00004 -0.00008 -0.00222 -0.00234 1.97927 A116 1.90100 -0.00011 -0.00026 -0.02285 -0.02312 1.87788 A117 1.90524 -0.00002 0.00004 -0.00368 -0.00364 1.90160 A118 1.87663 0.00000 0.00025 0.00837 0.00868 1.88531 A119 1.89720 0.00004 -0.00008 0.00989 0.00974 1.90694 A120 2.12629 -0.00005 0.00001 -0.00227 -0.00227 2.12403 A121 2.08705 0.00004 -0.00012 0.00287 0.00275 2.08979 A122 2.06119 0.00001 0.00006 -0.00119 -0.00113 2.06006 A123 2.15270 0.00003 -0.00036 -0.01713 -0.01749 2.13521 A124 2.00981 -0.00010 -0.00021 -0.01652 -0.01673 1.99309 A125 2.12064 0.00008 0.00057 0.03364 0.03421 2.15485 A126 1.90089 0.00002 0.00021 0.00534 0.00556 1.90645 A127 1.98108 0.00001 -0.00013 -0.00575 -0.00589 1.97519 A128 1.90144 -0.00005 -0.00002 -0.00664 -0.00667 1.89477 A129 1.90337 -0.00001 -0.00002 0.00122 0.00120 1.90457 A130 1.87464 0.00001 0.00011 0.00338 0.00349 1.87813 A131 1.89953 0.00002 -0.00013 0.00294 0.00277 1.90230 A132 2.14134 -0.00005 0.00017 0.00809 0.00820 2.14954 A133 2.06171 -0.00002 -0.00005 0.00184 0.00173 2.06344 A134 2.06654 0.00005 -0.00012 -0.01324 -0.01342 2.05312 A135 2.11500 0.00007 0.00012 0.02932 0.02941 2.14441 A136 2.02642 -0.00010 -0.00049 -0.05569 -0.05620 1.97022 A137 2.14176 0.00003 0.00036 0.02636 0.02669 2.16846 A138 1.90109 0.00004 0.00028 0.00740 0.00770 1.90879 A139 1.97963 0.00008 0.00001 -0.00092 -0.00092 1.97871 A140 1.89958 -0.00013 -0.00027 -0.01793 -0.01820 1.88138 A141 1.90487 -0.00003 0.00007 -0.00344 -0.00337 1.90150 A142 1.87703 0.00001 0.00003 0.00620 0.00627 1.88329 A143 1.89898 0.00003 -0.00012 0.00906 0.00890 1.90788 A144 2.11288 0.00002 -0.00013 0.00233 0.00215 2.11503 A145 2.08864 0.00002 0.00013 0.00396 0.00404 2.09268 A146 2.07002 -0.00002 -0.00013 -0.00361 -0.00379 2.06623 A147 2.14132 -0.00024 -0.00015 -0.03671 -0.03686 2.10446 A148 2.01089 0.00020 -0.00020 0.01461 0.01440 2.02530 A149 2.13046 0.00004 0.00033 0.02202 0.02235 2.15281 A150 1.90109 -0.00002 0.00025 0.00822 0.00849 1.90958 A151 1.96866 0.00002 -0.00022 -0.00390 -0.00412 1.96454 A152 1.89834 -0.00001 -0.00008 -0.01191 -0.01199 1.88635 A153 1.90017 0.00001 -0.00036 -0.00054 -0.00090 1.89927 A154 1.87551 -0.00000 0.00012 0.00083 0.00098 1.87649 A155 1.91774 0.00000 0.00030 0.00756 0.00783 1.92558 A156 2.11404 0.00002 0.00018 0.01189 0.01201 2.12605 A157 2.08551 -0.00002 -0.00005 -0.00711 -0.00722 2.07829 A158 2.08319 -0.00000 -0.00015 -0.00419 -0.00440 2.07879 D1 0.68429 0.00016 -0.00028 -0.02433 -0.02473 0.65956 D2 -1.44364 -0.00018 0.00004 0.01884 0.01893 -1.42471 D3 2.76235 -0.00005 -0.00008 -0.00990 -0.00991 2.75244 D4 -2.52509 0.00018 -0.00026 -0.02474 -0.02512 -2.55020 D5 1.63017 -0.00016 0.00005 0.01843 0.01854 1.64871 D6 -0.44703 -0.00004 -0.00006 -0.01030 -0.01029 -0.45732 D7 0.03003 0.00006 0.00141 0.00500 0.00637 0.03640 D8 -3.10318 -0.00006 -0.00068 -0.00720 -0.00784 -3.11101 D9 3.10190 0.00008 0.00142 0.00392 0.00530 3.10720 D10 -0.03131 -0.00005 -0.00067 -0.00828 -0.00891 -0.04021 D11 -0.91250 0.00004 -0.00204 0.00940 0.00746 -0.90504 D12 2.20171 0.00002 0.00035 0.02980 0.03039 2.23209 D13 1.21314 0.00001 -0.00224 -0.00940 -0.01197 1.20117 D14 -1.95584 -0.00001 0.00015 0.01100 0.01096 -1.94488 D15 -2.94402 0.00008 -0.00235 -0.00418 -0.00651 -2.95053 D16 0.17019 0.00006 0.00004 0.01622 0.01641 0.18660 D17 -3.01881 0.00006 -0.00022 -0.02901 -0.02884 -3.04766 D18 -0.91805 -0.00010 0.00005 -0.00271 -0.00279 -0.92084 D19 1.11635 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-2.20615 D200 -0.08583 0.00004 0.00029 0.00493 0.00521 -0.08062 D201 2.03362 0.00004 0.00002 0.00007 0.00010 2.03372 D202 0.93965 -0.00001 -0.00034 0.00503 0.00470 0.94435 D203 3.06360 0.00000 -0.00030 0.00659 0.00628 3.06988 D204 -1.10014 -0.00000 -0.00057 0.00172 0.00117 -1.09896 D205 -2.23417 0.00003 0.00059 0.01274 0.01331 -2.22086 D206 -0.10913 0.00007 0.00089 0.01307 0.01394 -0.09518 D207 2.00730 0.00007 0.00055 0.01121 0.01178 2.01908 D208 0.90628 -0.00010 -0.00182 0.00191 0.00008 0.90636 D209 3.03132 -0.00006 -0.00152 0.00224 0.00071 3.03204 D210 -1.13543 -0.00006 -0.00187 0.00039 -0.00145 -1.13688 D211 -1.82857 -0.00004 0.00112 -0.00930 -0.00817 -1.83673 D212 0.28324 -0.00003 0.00069 -0.00680 -0.00610 0.27714 D213 2.41541 -0.00002 0.00088 -0.00823 -0.00731 2.40810 D214 1.27967 -0.00003 0.00040 -0.01265 -0.01228 1.26740 D215 -2.89171 -0.00001 -0.00002 -0.01015 -0.01021 -2.90192 D216 -0.75954 -0.00000 0.00017 -0.01158 -0.01141 -0.77095 Item Value Threshold Converged? Maximum Force 0.003633 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 1.772862 0.001800 NO RMS Displacement 0.465429 0.001200 NO Predicted change in Energy=-8.583124D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:54:02 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.274765 4.548870 -0.761540 2 6 0 2.067460 4.458733 -1.549869 3 6 0 1.567970 5.876210 -1.848805 4 8 0 1.410145 6.702354 -0.941051 5 6 0 0.966491 3.696933 -0.779863 6 16 0 -0.490635 3.464666 -1.874326 7 1 0 3.308572 5.284755 -0.061521 8 1 0 2.331265 3.931724 -2.472169 9 1 0 1.360701 2.733309 -0.438613 10 1 0 0.681200 4.264566 0.113741 11 7 0 -0.901025 9.391947 0.937377 12 6 0 -1.670077 8.187031 1.340678 13 6 0 -0.972723 7.490988 2.533055 14 8 0 -1.566094 7.267106 3.571580 15 6 0 -1.916889 7.226506 0.135048 16 16 0 -2.820489 5.727235 0.753053 17 1 0 -0.013880 9.295242 0.431371 18 1 0 -2.642844 8.526420 1.717243 19 1 0 -2.515097 7.754937 -0.621777 20 1 0 -0.995084 6.931527 -0.358091 21 7 0 -2.689805 -3.627470 1.760363 22 6 0 -3.131570 -2.234827 1.695667 23 6 0 -3.943844 -1.919042 0.407174 24 8 0 -4.812766 -1.023633 0.340878 25 6 0 -1.857220 -1.345700 1.796640 26 6 0 -2.060743 0.134906 1.805223 27 7 0 -2.567203 0.936862 2.838621 28 6 0 -1.812974 1.001540 0.791572 29 6 0 -2.592491 2.227429 2.404017 30 7 0 -2.143877 2.279942 1.156811 31 1 0 -1.697073 -3.811394 1.781461 32 1 0 -3.813651 -2.033963 2.514463 33 1 0 -1.302099 -1.632093 2.693706 34 1 0 -1.227842 -1.592948 0.934053 35 1 0 -2.850141 0.633749 3.759601 36 1 0 -1.417127 0.792911 -0.192649 37 1 0 -2.939333 3.061536 2.991706 38 7 0 -7.573773 0.572126 -0.121438 39 6 0 -7.752852 0.569007 -1.563123 40 6 0 -8.708775 -0.534697 -2.062524 41 8 0 -8.843470 -0.697503 -3.276928 42 6 0 -6.437168 0.445137 -2.399209 43 6 0 -5.480765 1.574800 -2.160080 44 7 0 -5.524057 2.776762 -2.857556 45 6 0 -4.448370 1.714766 -1.261201 46 6 0 -4.549455 3.575106 -2.373355 47 7 0 -3.869917 2.958776 -1.415020 48 1 0 -6.877876 -0.019310 0.307530 49 1 0 -8.241844 1.515812 -1.794067 50 1 0 -5.940091 -0.502046 -2.168336 51 1 0 -6.730572 0.391370 -3.446170 52 1 0 -6.163089 3.020984 -3.605247 53 1 0 -4.098730 1.002197 -0.523080 54 1 0 -4.352883 4.570483 -2.744072 55 30 0 -2.212968 3.731423 -0.331289 56 6 0 4.282064 3.665220 -0.875841 57 8 0 4.269123 2.735495 -1.685353 58 6 0 5.428440 3.925006 0.072759 59 1 0 6.368087 3.932589 -0.484912 60 1 0 5.333345 4.867187 0.622053 61 1 0 5.463755 3.094400 0.784239 62 7 0 1.318449 6.171579 -3.137724 63 1 0 1.377802 5.472472 -3.862988 64 1 0 0.940081 7.077481 -3.380600 65 6 0 -1.346826 10.641542 1.227671 66 8 0 -2.392487 10.840528 1.846016 67 6 0 -0.455950 11.752107 0.716090 68 1 0 -0.200332 12.418251 1.543259 69 1 0 0.466733 11.385570 0.251982 70 1 0 -1.017418 12.338546 -0.020689 71 7 0 0.324186 7.120327 2.353101 72 1 0 0.865753 7.386757 1.549083 73 1 0 0.818948 6.703799 3.138365 74 6 0 -3.530894 -4.654002 2.044223 75 8 0 -4.752496 -4.509408 2.151018 76 6 0 -2.818884 -5.969227 2.191854 77 1 0 -3.288605 -6.710634 1.540871 78 1 0 -1.747396 -5.913881 1.954617 79 1 0 -2.943531 -6.302304 3.225012 80 7 0 -3.578132 -2.675759 -0.652934 81 1 0 -2.932328 -3.447104 -0.547865 82 1 0 -4.045095 -2.558550 -1.539503 83 6 0 -8.073142 1.596058 0.612138 84 8 0 -8.781579 2.448161 0.091073 85 6 0 -7.742009 1.579650 2.083417 86 1 0 -8.631000 1.273367 2.654941 87 1 0 -6.925284 0.905480 2.318718 88 1 0 -7.492261 2.597085 2.385400 89 7 0 -9.334635 -1.260253 -1.111305 90 1 0 -9.178600 -1.095040 -0.126022 91 1 0 -9.984195 -1.981435 -1.391852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0619944 0.0283828 0.0236578 Leave Link 202 at Sun Jan 5 00:54:02 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7530.1302332889 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6916 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.30D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 486 GePol: Fraction of low-weight points (<1% of avg) = 7.03% GePol: Cavity surface area = 879.883 Ang**2 GePol: Cavity volume = 978.365 Ang**3 Leave Link 301 at Sun Jan 5 00:54:02 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26853 LenP2D= 81864. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 781 780 780 780 781 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:54:03 2025, MaxMem= 4026531840 cpu: 21.8 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:54:03 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.013659 -0.118626 -0.011727 Rot= 0.999990 0.003610 0.001351 0.002120 Ang= 0.50 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.37903446069 Leave Link 401 at Sun Jan 5 00:54:06 2025, MaxMem= 4026531840 cpu: 66.0 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 143493168. Iteration 1 A*A^-1 deviation from unit magnitude is 1.62D-14 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 5.34D-15 for 6407 4324. Iteration 1 A^-1*A deviation from unit magnitude is 1.64D-14 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 8.32D-15 for 5709 5696. E= -3298.10869995820 DIIS: error= 1.36D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.10869995820 IErMin= 1 ErrMin= 1.36D-02 ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-01 BMatP= 3.42D-01 IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.91D-03 MaxDP=8.18D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.90D-03 CP: 9.94D-01 E= -3297.42509241804 Delta-E= 0.683607540162 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.94D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3298.10869995820 IErMin= 1 ErrMin= 1.36D-02 ErrMax= 3.94D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D+00 BMatP= 3.42D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.827D+00 0.173D+00 Coeff: 0.827D+00 0.173D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.25D-03 MaxDP=6.00D-02 DE= 6.84D-01 OVMax= 1.20D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.14D-03 CP: 9.95D-01 2.58D-01 E= -3298.55157462487 Delta-E= -1.126482206835 Rises=F Damp=F DIIS: error= 1.17D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.55157462487 IErMin= 3 ErrMin= 1.17D-02 ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-01 BMatP= 3.42D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-01 0.218D+00 0.751D+00 Coeff: 0.319D-01 0.218D+00 0.751D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.29D-04 MaxDP=6.52D-02 DE=-1.13D+00 OVMax= 7.33D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.63D-04 CP: 9.91D-01 4.09D-01 7.78D-01 E= -3298.62800277013 Delta-E= -0.076428145256 Rises=F Damp=F DIIS: error= 6.17D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.62800277013 IErMin= 4 ErrMin= 6.17D-03 ErrMax= 6.17D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.79D-02 BMatP= 1.43D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-01 0.115D+00 0.471D+00 0.438D+00 Coeff: -0.231D-01 0.115D+00 0.471D+00 0.438D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.28D-04 MaxDP=3.31D-02 DE=-7.64D-02 OVMax= 5.20D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.06D-04 CP: 9.93D-01 4.04D-01 8.36D-01 4.80D-01 E= -3298.65790339649 Delta-E= -0.029900626369 Rises=F Damp=F DIIS: error= 1.13D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.65790339649 IErMin= 5 ErrMin= 1.13D-03 ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-03 BMatP= 3.79D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-02 0.306D-01 0.150D+00 0.216D+00 0.613D+00 Coeff: -0.985D-02 0.306D-01 0.150D+00 0.216D+00 0.613D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.28D-05 MaxDP=6.15D-03 DE=-2.99D-02 OVMax= 1.07D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.71D-05 CP: 9.92D-01 4.09D-01 8.30D-01 5.28D-01 7.07D-01 E= -3298.65894864878 Delta-E= -0.001045252289 Rises=F Damp=F DIIS: error= 3.01D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.65894864878 IErMin= 6 ErrMin= 3.01D-04 ErrMax= 3.01D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.75D-04 BMatP= 1.54D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.417D-02 0.279D-01 0.712D-01 0.354D+00 0.546D+00 Coeff: -0.259D-02 0.417D-02 0.279D-01 0.712D-01 0.354D+00 0.546D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=1.59D-03 DE=-1.05D-03 OVMax= 2.79D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 9.92D-01 4.07D-01 8.33D-01 5.28D-01 7.49D-01 CP: 6.72D-01 E= -3298.65914329169 Delta-E= -0.000194642902 Rises=F Damp=F DIIS: error= 8.83D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.65914329169 IErMin= 7 ErrMin= 8.83D-05 ErrMax= 8.83D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.63D-05 BMatP= 2.75D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-03 0.133D-03 0.460D-02 0.232D-01 0.143D+00 0.280D+00 Coeff-Com: 0.550D+00 Coeff: -0.592D-03 0.133D-03 0.460D-02 0.232D-01 0.143D+00 0.280D+00 Coeff: 0.550D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.32D-06 MaxDP=3.96D-04 DE=-1.95D-04 OVMax= 5.45D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.71D-06 CP: 9.92D-01 4.07D-01 8.33D-01 5.31D-01 7.59D-01 CP: 6.69D-01 6.55D-01 E= -3298.65915316346 Delta-E= -0.000009871777 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.65915316346 IErMin= 8 ErrMin= 3.33D-05 ErrMax= 3.33D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.36D-06 BMatP= 1.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03-0.385D-03-0.645D-03 0.581D-02 0.451D-01 0.105D+00 Coeff-Com: 0.325D+00 0.520D+00 Coeff: -0.119D-03-0.385D-03-0.645D-03 0.581D-02 0.451D-01 0.105D+00 Coeff: 0.325D+00 0.520D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=1.52D-04 DE=-9.87D-06 OVMax= 2.23D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 9.92D-01 4.07D-01 8.33D-01 5.32D-01 7.61D-01 CP: 6.73D-01 7.17D-01 6.55D-01 E= -3298.65915492620 Delta-E= -0.000001762732 Rises=F Damp=F DIIS: error= 8.49D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.65915492620 IErMin= 9 ErrMin= 8.49D-06 ErrMax= 8.49D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.60D-07 BMatP= 2.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-04-0.210D-03-0.744D-03 0.111D-02 0.113D-01 0.318D-01 Coeff-Com: 0.129D+00 0.276D+00 0.552D+00 Coeff: -0.188D-04-0.210D-03-0.744D-03 0.111D-02 0.113D-01 0.318D-01 Coeff: 0.129D+00 0.276D+00 0.552D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.67D-07 MaxDP=5.47D-05 DE=-1.76D-06 OVMax= 8.93D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.09D-07 CP: 9.92D-01 4.07D-01 8.33D-01 5.32D-01 7.61D-01 CP: 6.78D-01 7.14D-01 6.99D-01 7.32D-01 E= -3298.65915504488 Delta-E= -0.000000118680 Rises=F Damp=F DIIS: error= 4.06D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.65915504488 IErMin=10 ErrMin= 4.06D-06 ErrMax= 4.06D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.71D-08 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.839D-05-0.581D-04-0.317D-03-0.211D-03-0.373D-03 0.230D-02 Coeff-Com: 0.224D-01 0.703D-01 0.320D+00 0.586D+00 Coeff: 0.839D-05-0.581D-04-0.317D-03-0.211D-03-0.373D-03 0.230D-02 Coeff: 0.224D-01 0.703D-01 0.320D+00 0.586D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=2.22D-05 DE=-1.19D-07 OVMax= 4.65D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 9.92D-01 4.07D-01 8.33D-01 5.32D-01 7.61D-01 CP: 6.78D-01 7.24D-01 6.96D-01 7.91D-01 7.69D-01 E= -3298.65915506357 Delta-E= -0.000000018690 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.65915506357 IErMin=11 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.77D-09 BMatP= 2.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.709D-05-0.629D-05-0.952D-04-0.284D-03-0.180D-02-0.306D-02 Coeff-Com: -0.409D-02 0.285D-02 0.110D+00 0.339D+00 0.558D+00 Coeff: 0.709D-05-0.629D-05-0.952D-04-0.284D-03-0.180D-02-0.306D-02 Coeff: -0.409D-02 0.285D-02 0.110D+00 0.339D+00 0.558D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=7.84D-08 MaxDP=6.22D-06 DE=-1.87D-08 OVMax= 1.29D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.81D-08 CP: 9.92D-01 4.07D-01 8.33D-01 5.32D-01 7.61D-01 CP: 6.78D-01 7.24D-01 7.04D-01 8.11D-01 8.21D-01 CP: 7.32D-01 E= -3298.65915506615 Delta-E= -0.000000002587 Rises=F Damp=F DIIS: error= 4.28D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3298.65915506615 IErMin=12 ErrMin= 4.28D-07 ErrMax= 4.28D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.49D-10 BMatP= 3.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-05 0.343D-05-0.108D-04-0.115D-03-0.842D-03-0.174D-02 Coeff-Com: -0.423D-02-0.568D-02 0.221D-01 0.108D+00 0.268D+00 0.614D+00 Coeff: 0.266D-05 0.343D-05-0.108D-04-0.115D-03-0.842D-03-0.174D-02 Coeff: -0.423D-02-0.568D-02 0.221D-01 0.108D+00 0.268D+00 0.614D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=1.88D-06 DE=-2.59D-09 OVMax= 3.82D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 9.92D-01 4.07D-01 8.33D-01 5.32D-01 7.61D-01 CP: 6.78D-01 7.24D-01 7.04D-01 8.17D-01 8.38D-01 CP: 7.68D-01 7.38D-01 E= -3298.65915506665 Delta-E= -0.000000000500 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3298.65915506665 IErMin=13 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.14D-11 BMatP= 2.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.733D-06 0.262D-05 0.295D-05-0.397D-04-0.316D-03-0.720D-03 Coeff-Com: -0.213D-02-0.370D-02 0.170D-02 0.278D-01 0.100D+00 0.362D+00 Coeff-Com: 0.515D+00 Coeff: 0.733D-06 0.262D-05 0.295D-05-0.397D-04-0.316D-03-0.720D-03 Coeff: -0.213D-02-0.370D-02 0.170D-02 0.278D-01 0.100D+00 0.362D+00 Coeff: 0.515D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=9.71D-09 MaxDP=7.81D-07 DE=-5.00D-10 OVMax= 1.57D-06 Error on total polarization charges = 0.01263 SCF Done: E(RB3LYP) = -3298.65915507 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0283 KE= 3.207913911987D+03 PE=-2.283093697214D+04 EE= 8.794233671792D+03 Leave Link 502 at Sun Jan 5 00:55:38 2025, MaxMem= 4026531840 cpu: 2098.7 elap: 92.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:55:38 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= 42778 NPrTT= 267116 LenC2= 26853 LenP2D= 81864. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 310 Leave Link 701 at Sun Jan 5 00:55:41 2025, MaxMem= 4026531840 cpu: 71.7 elap: 3.1 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:55:42 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:55:54 2025, MaxMem= 4026531840 cpu: 294.9 elap: 12.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.08003860D+00-7.38336521D+00 2.30742974D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.007613928 0.013817585 0.003941258 2 6 -0.005086958 -0.000903236 0.001866596 3 6 -0.001027210 0.006616880 0.000309266 4 8 0.002528059 -0.001132078 0.003615234 5 6 0.002424416 0.000191598 -0.002094951 6 16 -0.007259346 -0.005279798 0.002779012 7 1 -0.000104897 -0.002814447 -0.002731550 8 1 -0.002549212 -0.001008555 0.001977212 9 1 0.000756055 0.000294820 -0.002734560 10 1 0.003018344 0.001388271 -0.002442692 11 7 -0.001579301 -0.014818209 -0.003573430 12 6 0.010700378 0.000190345 -0.009468916 13 6 0.006133214 -0.000186265 -0.013523945 14 8 -0.009656693 -0.000937008 0.017523186 15 6 -0.003141951 0.002671438 0.005165848 16 16 -0.004627125 -0.001398821 -0.003192334 17 1 -0.012401834 -0.002205270 0.004761203 18 1 0.006864145 0.001726633 -0.001280127 19 1 -0.000396166 -0.000683031 0.004501478 20 1 0.006587246 -0.000299025 0.002172931 21 7 -0.000765433 0.015741125 -0.002033730 22 6 -0.000914833 0.002878153 -0.002619659 23 6 -0.005775825 0.001993876 -0.008111353 24 8 0.016232977 -0.015744403 0.007612499 25 6 -0.002941556 0.000520849 0.004004538 26 6 -0.008081252 -0.001426709 0.008003484 27 7 0.004793751 -0.000505992 -0.009164143 28 6 0.004513997 0.002310978 -0.009212423 29 6 0.000996911 -0.013852239 -0.003193614 30 7 -0.001080875 0.008741829 0.000181186 31 1 0.001524238 0.001605501 -0.000333942 32 1 -0.002765682 0.001220619 0.006296797 33 1 -0.000250969 -0.004005630 0.002082316 34 1 0.001439636 0.002641235 0.001170805 35 1 -0.000212094 -0.001624707 0.001715864 36 1 0.000273451 -0.000337608 0.000727177 37 1 -0.000290336 0.000510103 0.001130606 38 7 0.007682139 -0.005249910 -0.007440222 39 6 0.002093317 -0.011476598 -0.005368826 40 6 0.004860430 0.003805782 -0.000021615 41 8 -0.005888017 -0.004179212 0.001832125 42 6 0.000798518 0.005513073 0.009533136 43 6 -0.001668628 -0.003838483 -0.001072890 44 7 0.001488827 -0.004072757 0.004873849 45 6 -0.002658614 -0.001364218 -0.003469708 46 6 0.003762785 0.003411926 -0.001573668 47 7 -0.002083097 0.003343296 0.002344083 48 1 0.006212573 -0.005723393 -0.002921174 49 1 -0.000104199 0.001760216 -0.001109807 50 1 -0.000031733 0.000939563 0.003011832 51 1 -0.001449065 0.001300817 -0.001970343 52 1 0.000490273 -0.000897623 0.001188263 53 1 -0.002342542 0.002252002 -0.003471088 54 1 -0.000177050 -0.000244880 0.000063799 55 30 -0.001983134 0.008979504 -0.003564272 56 6 0.007158279 0.000527511 -0.000548761 57 8 0.001538073 -0.003092665 -0.000589896 58 6 0.003980105 -0.003050204 0.002171735 59 1 0.000921747 -0.000783382 -0.000212984 60 1 0.000081081 -0.001581600 -0.000086516 61 1 0.002541696 0.000240908 0.001910711 62 7 0.003621861 -0.001464924 -0.003121413 63 1 -0.000457866 -0.000211034 -0.000539676 64 1 -0.000692426 0.000545764 0.000743544 65 6 0.001818631 -0.001642328 -0.000267301 66 8 -0.001684627 0.005330539 0.000730590 67 6 -0.000199940 0.003762137 -0.001737824 68 1 0.000346349 0.001116959 0.000767548 69 1 -0.001587687 0.001469784 0.000609458 70 1 0.001124813 0.000308894 0.000305342 71 7 0.000748090 -0.000861317 0.004516577 72 1 0.002511348 -0.001893111 -0.005753565 73 1 -0.002551495 0.002788162 -0.003943637 74 6 -0.007972460 0.000130999 -0.001966758 75 8 0.007444921 0.000195143 -0.000201686 76 6 0.001270387 -0.008041652 0.001397002 77 1 -0.000475127 -0.001188235 0.000079898 78 1 -0.004108487 -0.000997854 0.001574796 79 1 0.001138597 -0.002937163 0.001352467 80 7 -0.002224531 0.004452092 0.003121961 81 1 -0.000887736 0.000900208 0.000056428 82 1 -0.001282002 0.000484419 -0.001885534 83 6 -0.001244692 -0.000359334 0.001529010 84 8 -0.009959843 0.015168832 0.002528058 85 6 -0.006419014 0.002296317 0.002173991 86 1 0.002308934 0.000583649 -0.001651017 87 1 0.004440433 -0.002636583 0.002516860 88 1 0.001497262 0.001242282 0.002145442 89 7 -0.001658234 -0.000924309 -0.002773602 90 1 0.000153890 0.000745946 -0.001958567 91 1 -0.000506451 -0.000782761 0.000316719 ------------------------------------------------------------------- Cartesian Forces: Max 0.017523186 RMS 0.004502583 Leave Link 716 at Sun Jan 5 00:55:54 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 0.032502852 RMS 0.005062389 Search for a local minimum. Step number 67 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50624D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 50 51 52 53 54 55 58 60 61 62 63 64 65 56 67 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 ITU= -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 ITU= 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01629 0.00025 0.00055 0.00131 0.00188 Eigenvalues --- 0.00274 0.00331 0.00399 0.00439 0.00469 Eigenvalues --- 0.00482 0.00510 0.00561 0.00584 0.00659 Eigenvalues --- 0.00668 0.00710 0.00760 0.00846 0.00909 Eigenvalues --- 0.00983 0.01149 0.01289 0.01322 0.01373 Eigenvalues --- 0.01425 0.01439 0.01460 0.01496 0.01588 Eigenvalues --- 0.01671 0.01813 0.01926 0.01952 0.02005 Eigenvalues --- 0.02085 0.02103 0.02162 0.02184 0.02191 Eigenvalues --- 0.02262 0.02296 0.02321 0.02373 0.02382 Eigenvalues --- 0.02404 0.02477 0.02481 0.02538 0.02540 Eigenvalues --- 0.02564 0.02710 0.02802 0.02867 0.03082 Eigenvalues --- 0.03321 0.03325 0.03518 0.03694 0.03862 Eigenvalues --- 0.04048 0.04127 0.04285 0.04640 0.04733 Eigenvalues --- 0.04811 0.04997 0.05038 0.05255 0.05353 Eigenvalues --- 0.05378 0.05469 0.05812 0.05892 0.05987 Eigenvalues --- 0.06095 0.06203 0.06515 0.06594 0.06673 Eigenvalues --- 0.06929 0.06980 0.06990 0.07037 0.07202 Eigenvalues --- 0.07585 0.07597 0.07648 0.07683 0.07874 Eigenvalues --- 0.07956 0.09409 0.09521 0.10025 0.10548 Eigenvalues --- 0.10909 0.11011 0.11586 0.11752 0.12342 Eigenvalues --- 0.12948 0.13273 0.13629 0.14320 0.14616 Eigenvalues --- 0.14831 0.14882 0.15115 0.15581 0.15710 Eigenvalues --- 0.15803 0.15902 0.15908 0.15938 0.15967 Eigenvalues --- 0.15974 0.15985 0.15987 0.15997 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16013 0.16023 0.16024 0.16038 0.16048 Eigenvalues --- 0.16052 0.16105 0.16138 0.16251 0.16375 Eigenvalues --- 0.16701 0.16821 0.17252 0.17818 0.18115 Eigenvalues --- 0.18357 0.19033 0.19403 0.19591 0.20649 Eigenvalues --- 0.21253 0.21474 0.22023 0.22169 0.22398 Eigenvalues --- 0.22426 0.22784 0.22927 0.23458 0.23576 Eigenvalues --- 0.23686 0.23848 0.24217 0.24363 0.24687 Eigenvalues --- 0.24922 0.24951 0.24997 0.25035 0.25083 Eigenvalues --- 0.25182 0.25240 0.25365 0.25445 0.25586 Eigenvalues --- 0.26007 0.26168 0.26800 0.27304 0.28567 Eigenvalues --- 0.28870 0.29193 0.29285 0.29529 0.29628 Eigenvalues --- 0.30156 0.30571 0.31499 0.31527 0.31560 Eigenvalues --- 0.31597 0.31775 0.32077 0.33288 0.33382 Eigenvalues --- 0.33557 0.34375 0.34610 0.34723 0.34771 Eigenvalues --- 0.34804 0.34812 0.34812 0.34813 0.34814 Eigenvalues --- 0.34815 0.34818 0.34833 0.34978 0.35633 Eigenvalues --- 0.35714 0.35880 0.35940 0.35986 0.36007 Eigenvalues --- 0.36029 0.36037 0.36068 0.36098 0.36110 Eigenvalues --- 0.36115 0.36135 0.36169 0.36281 0.36481 Eigenvalues --- 0.36596 0.37201 0.39775 0.42692 0.43648 Eigenvalues --- 0.44983 0.45935 0.45968 0.45971 0.45973 Eigenvalues --- 0.45979 0.46011 0.46064 0.46796 0.47212 Eigenvalues --- 0.48017 0.48506 0.51184 0.51299 0.51314 Eigenvalues --- 0.51396 0.51487 0.52314 0.53598 0.54037 Eigenvalues --- 0.54201 0.54735 0.54948 0.55220 0.56087 Eigenvalues --- 0.56231 0.57174 0.57643 0.58399 0.59335 Eigenvalues --- 0.69676 0.90974 0.91499 0.91775 0.93048 Eigenvalues --- 0.96451 0.97430 0.98367 0.99588 1.44123 Eigenvalues --- 1.68859 3.30047 Eigenvalue 1 is -1.63D-02 should be greater than 0.000000 Eigenvector: D65 D66 D67 D70 D69 1 0.35930 0.32443 0.30055 -0.22789 -0.20427 D35 D34 D130 D129 D11 1 0.18650 0.17008 0.15402 0.13772 0.13639 RFO step: Lambda=-1.62872806D-02 EMin=-1.62851437D-02 I= 1 Eig= -1.63D-02 Dot1= 1.09D-04 I= 1 Stepn= 5.87D-01 RXN= 5.87D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.09D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.87D-01 in eigenvector direction(s). Step.Grad= 4.83D-05. Quartic linear search produced a step of -0.98148. Iteration 1 RMS(Cart)= 0.33006633 RMS(Int)= 0.01537855 Iteration 2 RMS(Cart)= 0.16206911 RMS(Int)= 0.00284430 Iteration 3 RMS(Cart)= 0.00813094 RMS(Int)= 0.00048859 Iteration 4 RMS(Cart)= 0.00001935 RMS(Int)= 0.00048853 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048853 ITry= 1 IFail=0 DXMaxC= 2.32D+00 DCOld= 1.00D+10 DXMaxT= 2.35D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73010 0.00939 0.02478 -0.00504 0.01974 2.74984 R2 1.92037 -0.00392 -0.00871 -0.00109 -0.00980 1.91057 R3 2.54135 0.01700 0.03331 0.00484 0.03815 2.57950 R4 2.89572 0.00255 -0.00086 -0.00423 -0.00508 2.89064 R5 2.91862 0.00194 0.00088 0.01259 0.01347 2.93209 R6 2.06834 -0.00179 -0.00405 0.00108 -0.00297 2.06537 R7 2.33856 0.00158 0.01349 -0.00258 0.01091 2.34948 R8 2.54294 0.00209 -0.01255 0.00190 -0.01065 2.53229 R9 3.47165 0.01053 0.02635 -0.00000 0.02635 3.49800 R10 2.07046 -0.00084 -0.00359 0.00036 -0.00323 2.06723 R11 2.07192 -0.00206 -0.00558 -0.00142 -0.00700 2.06493 R12 4.39886 -0.00026 0.01923 -0.00133 0.01789 4.41676 R13 2.80668 -0.01320 -0.04374 -0.00167 -0.04541 2.76128 R14 1.93862 -0.01287 -0.01595 -0.00645 -0.02240 1.91623 R15 2.56648 0.00968 0.00489 0.00690 0.01179 2.57827 R16 2.92300 -0.00168 -0.00543 -0.00137 -0.00680 2.91620 R17 2.95007 -0.01145 -0.03609 -0.00618 -0.04227 2.90780 R18 2.07290 -0.00599 -0.01219 -0.00273 -0.01492 2.05798 R19 2.29953 0.01984 0.02709 0.00439 0.03149 2.33102 R20 2.57152 0.00135 -0.00867 -0.00631 -0.01498 2.55654 R21 3.50809 -0.00213 -0.00944 -0.00559 -0.01503 3.49307 R22 2.07859 -0.00321 -0.00960 -0.00211 -0.01170 2.06689 R23 2.05270 0.00468 0.01039 0.00452 0.01491 2.06761 R24 4.44313 -0.00521 -0.03848 0.02751 -0.01097 4.43215 R25 2.76365 -0.00487 -0.01466 0.00094 -0.01372 2.74993 R26 1.90833 0.00120 0.00351 -0.00097 0.00254 1.91087 R27 2.56458 0.01184 0.02253 0.00400 0.02653 2.59112 R28 2.93956 -0.00542 -0.02759 -0.00077 -0.02836 2.91120 R29 2.94258 -0.00105 -0.00581 -0.00009 -0.00590 2.93668 R30 2.04929 0.00672 0.01824 -0.00110 0.01714 2.06643 R31 2.36116 -0.02298 -0.02248 -0.00509 -0.02757 2.33359 R32 2.55651 -0.00546 -0.01665 0.00228 -0.01437 2.54214 R33 2.82430 -0.00007 -0.00067 0.00025 -0.00043 2.82387 R34 2.06569 0.00263 0.00758 -0.00006 0.00751 2.07321 R35 2.07122 -0.00069 -0.00149 0.00090 -0.00060 2.07062 R36 2.65070 -0.01476 -0.03253 -0.00428 -0.03681 2.61389 R37 2.56330 0.01729 0.02825 0.00910 0.03733 2.60063 R38 2.57383 -0.00851 -0.02048 -0.00398 -0.02443 2.54941 R39 1.90866 0.00211 0.00425 -0.00128 0.00297 1.91163 R40 2.58914 0.00985 0.02241 0.00415 0.02654 2.61568 R41 2.04310 -0.00049 -0.00186 0.00061 -0.00125 2.04185 R42 2.50667 -0.00074 -0.00111 0.00104 -0.00005 2.50662 R43 2.03654 0.00110 0.00374 -0.00003 0.00370 2.04024 R44 3.93045 0.00565 0.09903 -0.01501 0.08401 4.01447 R45 2.74533 -0.00052 -0.00144 -0.00156 -0.00301 2.74233 R46 1.90674 0.00640 0.02182 -0.00320 0.01862 1.92535 R47 2.56052 0.02077 0.02804 0.00492 0.03296 2.59348 R48 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2.06006 0.00030 0.00111 -0.00217 -0.00105 2.05901 A123 2.13521 0.00305 0.01716 0.00097 0.01813 2.15335 A124 1.99309 0.00543 0.01642 -0.00117 0.01525 2.00833 A125 2.15485 -0.00849 -0.03357 0.00017 -0.03340 2.12145 A126 1.90645 0.00005 -0.00546 -0.00165 -0.00710 1.89935 A127 1.97519 0.00092 0.00578 -0.00040 0.00539 1.98058 A128 1.89477 0.00123 0.00655 -0.00007 0.00648 1.90125 A129 1.90457 -0.00052 -0.00118 0.00013 -0.00105 1.90351 A130 1.87813 -0.00076 -0.00343 0.00164 -0.00178 1.87635 A131 1.90230 -0.00100 -0.00272 0.00047 -0.00225 1.90005 A132 2.14954 0.00125 -0.00805 0.00807 -0.00078 2.14876 A133 2.06344 -0.00053 -0.00170 0.00316 0.00065 2.06410 A134 2.05312 -0.00031 0.01317 -0.00147 0.01089 2.06402 A135 2.14441 -0.00939 -0.02887 0.00310 -0.02619 2.11822 A136 1.97022 0.01653 0.05516 -0.01146 0.04327 2.01349 A137 2.16846 -0.00713 -0.02620 0.00891 -0.01772 2.15073 A138 1.90879 0.00000 -0.00756 -0.00550 -0.01306 1.89573 A139 1.97871 0.00059 0.00090 -0.00682 -0.00592 1.97279 A140 1.88138 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-0.77095 0.00009 0.01120 0.02249 0.03321 -0.73774 Item Value Threshold Converged? Maximum Force 0.032503 0.000450 NO RMS Force 0.005062 0.000300 NO Maximum Displacement 2.320235 0.001800 NO RMS Displacement 0.478331 0.001200 NO Predicted change in Energy=-4.947170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:55:54 2025, MaxMem= 4026531840 cpu: 3.0 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.056381 4.958809 -0.614028 2 6 0 1.861723 4.965612 -1.444815 3 6 0 1.436207 6.429991 -1.564771 4 8 0 1.376613 7.130536 -0.539368 5 6 0 0.738064 4.114088 -0.796934 6 16 0 -0.756889 3.982208 -1.880518 7 1 0 3.085071 5.606130 0.162071 8 1 0 2.109594 4.539061 -2.420084 9 1 0 1.149879 3.120332 -0.598081 10 1 0 0.461313 4.559006 0.161960 11 7 0 -0.552886 8.948482 0.827713 12 6 0 -1.455639 7.969712 1.429514 13 6 0 -0.753700 7.075422 2.473043 14 8 0 -1.196200 6.986882 3.621055 15 6 0 -2.132053 7.165852 0.305236 16 16 0 -3.245707 5.819422 0.908294 17 1 0 0.123925 8.596284 0.159785 18 1 0 -2.210376 8.513115 1.996160 19 1 0 -2.693298 7.866329 -0.319765 20 1 0 -1.352455 6.710032 -0.312487 21 7 0 -2.733352 -3.475098 2.007047 22 6 0 -3.176054 -2.098540 1.843606 23 6 0 -3.986435 -1.888908 0.550318 24 8 0 -4.833432 -0.991270 0.508171 25 6 0 -1.928768 -1.173634 1.905376 26 6 0 -2.200900 0.285831 1.735313 27 7 0 -2.807766 1.094827 2.678982 28 6 0 -1.952152 1.118234 0.668009 29 6 0 -2.913018 2.340507 2.171789 30 7 0 -2.393462 2.398889 0.952728 31 1 0 -1.741008 -3.659445 2.068509 32 1 0 -3.876806 -1.842010 2.642918 33 1 0 -1.420991 -1.376352 2.856526 34 1 0 -1.236438 -1.456087 1.104430 35 1 0 -3.115514 0.823119 3.603527 36 1 0 -1.489960 0.876669 -0.278304 37 1 0 -3.351029 3.168682 2.708364 38 7 0 -7.372060 0.250478 -0.333838 39 6 0 -7.764354 0.368127 -1.726024 40 6 0 -8.656084 -0.782427 -2.241549 41 8 0 -8.946010 -0.858251 -3.436613 42 6 0 -6.526640 0.517259 -2.649498 43 6 0 -5.681835 1.711922 -2.349160 44 7 0 -5.863757 2.964864 -2.912304 45 6 0 -4.623409 1.865457 -1.492196 46 6 0 -4.951784 3.811937 -2.385205 47 7 0 -4.175810 3.173057 -1.518790 48 1 0 -6.538613 -0.296455 -0.123389 49 1 0 -8.381931 1.271027 -1.784207 50 1 0 -5.909690 -0.382899 -2.550563 51 1 0 -6.877224 0.538288 -3.683907 52 1 0 -6.556069 3.219255 -3.605373 53 1 0 -4.166330 1.117440 -0.862303 54 1 0 -4.874361 4.854265 -2.655779 55 30 0 -2.584390 4.005750 -0.423669 56 6 0 4.081939 4.079887 -0.811493 57 8 0 4.065280 3.244533 -1.717162 58 6 0 5.225297 4.177207 0.185609 59 1 0 6.167572 4.232237 -0.365087 60 1 0 5.147535 5.037811 0.855444 61 1 0 5.248286 3.265250 0.793079 62 7 0 1.205876 6.922016 -2.789735 63 1 0 1.205620 6.334964 -3.611729 64 1 0 0.900603 7.882019 -2.891654 65 6 0 -0.582294 10.279251 1.127162 66 8 0 -1.370586 10.775413 1.934443 67 6 0 0.428847 11.131288 0.375884 68 1 0 1.027483 11.691103 1.101479 69 1 0 1.096704 10.550439 -0.265593 70 1 0 -0.108462 11.860041 -0.240033 71 7 0 0.312933 6.359756 2.048366 72 1 0 0.704560 6.448472 1.116426 73 1 0 0.804137 5.788248 2.721212 74 6 0 -3.615810 -4.475483 2.324189 75 8 0 -4.824040 -4.262797 2.399004 76 6 0 -2.988770 -5.824998 2.623219 77 1 0 -3.498572 -6.585983 2.028030 78 1 0 -1.917152 -5.855092 2.410745 79 1 0 -3.140931 -6.072188 3.680949 80 7 0 -3.663619 -2.668872 -0.497118 81 1 0 -3.031627 -3.450166 -0.389977 82 1 0 -4.162409 -2.566867 -1.370880 83 6 0 -7.833424 1.118513 0.623853 84 8 0 -8.689239 1.973173 0.388207 85 6 0 -7.166864 0.985801 1.981785 86 1 0 -7.878449 0.526656 2.677077 87 1 0 -6.257645 0.379899 1.945332 88 1 0 -6.928600 1.983259 2.362507 89 7 0 -9.069207 -1.673626 -1.315058 90 1 0 -8.803324 -1.581188 -0.345737 91 1 0 -9.672773 -2.436678 -1.589693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0694199 0.0276902 0.0240390 Leave Link 202 at Sun Jan 5 00:55:54 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7620.8278386326 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6799 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.51D-10 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 530 GePol: Fraction of low-weight points (<1% of avg) = 7.80% GePol: Cavity surface area = 853.805 Ang**2 GePol: Cavity volume = 969.400 Ang**3 Leave Link 301 at Sun Jan 5 00:55:54 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27271 LenP2D= 83727. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 788 786 788 788 788 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:55:55 2025, MaxMem= 4026531840 cpu: 21.9 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:55:55 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= -0.049168 0.007995 -0.040771 Rot= 1.000000 0.000760 -0.000183 -0.000312 Ang= 0.10 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.063480 0.126977 -0.048886 Rot= 0.999986 -0.003727 -0.002691 -0.002451 Ang= -0.60 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.85D-02 Max alpha theta= 10.538 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 00:55:56 2025, MaxMem= 4026531840 cpu: 26.1 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138679203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.40D-14 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-14 for 3123 2402. Iteration 1 A^-1*A deviation from unit magnitude is 1.98D-14 for 6785. Iteration 1 A^-1*A deviation from orthogonality is 5.23D-13 for 5725 5684. E= -3298.50934762796 DIIS: error= 7.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.50934762796 IErMin= 1 ErrMin= 7.06D-03 ErrMax= 7.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-02 BMatP= 9.67D-02 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 86.024 Goal= None Shift= 0.000 GapD= 86.024 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.25D-04 MaxDP=3.72D-02 OVMax= 6.80D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.25D-04 CP: 9.98D-01 E= -3298.68294727678 Delta-E= -0.173599648824 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68294727678 IErMin= 2 ErrMin= 1.22D-03 ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 9.67D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: -0.656D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.648D-01 0.106D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.50D-05 MaxDP=4.12D-03 DE=-1.74D-01 OVMax= 1.38D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.66D-05 CP: 9.98D-01 1.09D+00 E= -3298.68466737547 Delta-E= -0.001720098691 Rises=F Damp=F DIIS: error= 7.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68466737547 IErMin= 3 ErrMin= 7.58D-04 ErrMax= 7.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-04 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.58D-03 Coeff-Com: -0.375D-01 0.509D+00 0.529D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.372D-01 0.505D+00 0.532D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.86D-05 MaxDP=3.17D-03 DE=-1.72D-03 OVMax= 4.77D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.08D-05 CP: 9.98D-01 1.10D+00 7.07D-01 E= -3298.68517416880 Delta-E= -0.000506793325 Rises=F Damp=F DIIS: error= 3.66D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68517416880 IErMin= 4 ErrMin= 3.66D-04 ErrMax= 3.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 7.23D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03 Coeff-Com: -0.112D-01 0.136D+00 0.318D+00 0.557D+00 Coeff-En: 0.000D+00 0.000D+00 0.147D+00 0.853D+00 Coeff: -0.111D-01 0.135D+00 0.318D+00 0.558D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=1.53D-03 DE=-5.07D-04 OVMax= 2.67D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 9.98D-01 1.10D+00 7.79D-01 6.94D-01 E= -3298.68528126148 Delta-E= -0.000107092685 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68528126148 IErMin= 5 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.44D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: -0.259D-02 0.251D-01 0.128D+00 0.318D+00 0.531D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.963D-02 0.990D+00 Coeff: -0.258D-02 0.251D-01 0.127D+00 0.318D+00 0.532D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.85D-06 MaxDP=5.06D-04 DE=-1.07D-04 OVMax= 1.03D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.84D-06 CP: 9.98D-01 1.10D+00 7.92D-01 7.69D-01 6.72D-01 E= -3298.68529320771 Delta-E= -0.000011946227 Rises=F Damp=F DIIS: error= 4.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68529320771 IErMin= 6 ErrMin= 4.47D-05 ErrMax= 4.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-06 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.623D-03-0.126D-01 0.849D-02 0.669D-01 0.299D+00 0.638D+00 Coeff: 0.623D-03-0.126D-01 0.849D-02 0.669D-01 0.299D+00 0.638D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.97D-04 DE=-1.19D-05 OVMax= 2.81D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 9.98D-01 1.10D+00 8.03D-01 7.75D-01 7.39D-01 CP: 7.18D-01 E= -3298.68529490653 Delta-E= -0.000001698822 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68529490653 IErMin= 7 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-03-0.779D-02-0.327D-02 0.150D-01 0.120D+00 0.325D+00 Coeff-Com: 0.550D+00 Coeff: 0.462D-03-0.779D-02-0.327D-02 0.150D-01 0.120D+00 0.325D+00 Coeff: 0.550D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.08D-07 MaxDP=9.21D-05 DE=-1.70D-06 OVMax= 7.64D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.60D-07 CP: 9.98D-01 1.10D+00 8.03D-01 7.80D-01 7.56D-01 CP: 7.52D-01 7.61D-01 E= -3298.68529503460 Delta-E= -0.000000128068 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68529503460 IErMin= 8 ErrMin= 2.95D-06 ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-03-0.206D-02-0.305D-02-0.243D-02 0.168D-01 0.708D-01 Coeff-Com: 0.274D+00 0.646D+00 Coeff: 0.142D-03-0.206D-02-0.305D-02-0.243D-02 0.168D-01 0.708D-01 Coeff: 0.274D+00 0.646D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=1.81D-05 DE=-1.28D-07 OVMax= 2.88D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 9.98D-01 1.10D+00 8.03D-01 7.81D-01 7.61D-01 CP: 7.66D-01 8.39D-01 8.30D-01 E= -3298.68529504630 Delta-E= -0.000000011698 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68529504630 IErMin= 9 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-04-0.103D-03-0.155D-02-0.411D-02-0.831D-02-0.543D-02 Coeff-Com: 0.927D-01 0.421D+00 0.505D+00 Coeff: 0.204D-04-0.103D-03-0.155D-02-0.411D-02-0.831D-02-0.543D-02 Coeff: 0.927D-01 0.421D+00 0.505D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.58D-08 MaxDP=9.35D-06 DE=-1.17D-08 OVMax= 1.38D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.41D-08 CP: 9.98D-01 1.10D+00 8.03D-01 7.81D-01 7.61D-01 CP: 7.71D-01 8.62D-01 8.86D-01 6.12D-01 E= -3298.68529505019 Delta-E= -0.000000003896 Rises=F Damp=F DIIS: error= 3.69D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68529505019 IErMin=10 ErrMin= 3.69D-07 ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 4.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-05 0.198D-03-0.328D-03-0.152D-02-0.552D-02-0.104D-01 Coeff-Com: 0.910D-02 0.110D+00 0.225D+00 0.673D+00 Coeff: -0.724D-05 0.198D-03-0.328D-03-0.152D-02-0.552D-02-0.104D-01 Coeff: 0.910D-02 0.110D+00 0.225D+00 0.673D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=2.03D-06 DE=-3.90D-09 OVMax= 4.22D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 9.98D-01 1.10D+00 8.03D-01 7.81D-01 7.61D-01 CP: 7.71D-01 8.69D-01 9.05D-01 6.57D-01 7.21D-01 E= -3298.68529505099 Delta-E= -0.000000000793 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.68529505099 IErMin=11 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-05 0.107D-03-0.754D-04-0.539D-03-0.232D-02-0.495D-02 Coeff-Com: -0.931D-03 0.307D-01 0.854D-01 0.351D+00 0.542D+00 Coeff: -0.483D-05 0.107D-03-0.754D-04-0.539D-03-0.232D-02-0.495D-02 Coeff: -0.931D-03 0.307D-01 0.854D-01 0.351D+00 0.542D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.90D-09 MaxDP=6.46D-07 DE=-7.93D-10 OVMax= 7.69D-07 Error on total polarization charges = 0.01293 SCF Done: E(RB3LYP) = -3298.68529505 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0283 KE= 3.207830441132D+03 PE=-2.301028864495D+04 EE= 8.882945070135D+03 Leave Link 502 at Sun Jan 5 00:57:19 2025, MaxMem= 4026531840 cpu: 1857.5 elap: 82.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:57:19 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= 42778 NPrTT= 267116 LenC2= 27271 LenP2D= 83727. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 303 Leave Link 701 at Sun Jan 5 00:57:22 2025, MaxMem= 4026531840 cpu: 71.5 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:57:22 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:57:35 2025, MaxMem= 4026531840 cpu: 309.9 elap: 13.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.13523424D+00-8.68175306D+00-1.52316457D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.005041829 -0.004114248 -0.002795431 2 6 -0.005850003 -0.000922333 0.002416814 3 6 0.002993485 0.000701933 -0.005938915 4 8 -0.003049855 0.002196954 0.001900546 5 6 -0.000263684 0.001929218 -0.000958840 6 16 0.000418544 -0.000061598 -0.001948325 7 1 -0.000075734 0.000773617 -0.000635264 8 1 0.002209408 0.000671366 0.001294042 9 1 0.000033778 0.000078569 -0.000969883 10 1 0.000488063 -0.001376886 -0.000314467 11 7 -0.002563686 0.002667153 0.004205060 12 6 0.000057957 0.000537167 0.000420403 13 6 -0.006197484 -0.004321073 0.003321480 14 8 0.002478299 0.002901633 -0.000202259 15 6 0.003937628 -0.004324094 -0.000433219 16 16 -0.002441340 -0.001247513 -0.003108707 17 1 0.002516910 -0.000233559 -0.001183027 18 1 0.000718655 0.002815435 -0.000114145 19 1 -0.000206950 0.000115873 -0.000087274 20 1 -0.001442325 0.001236604 -0.001710627 21 7 -0.001035873 -0.000696933 -0.000604632 22 6 -0.001169274 -0.002238326 -0.001190171 23 6 0.004113113 -0.000893144 0.000067090 24 8 -0.002227626 0.002022283 -0.001512737 25 6 -0.000013255 0.000329490 -0.002734763 26 6 0.000556329 0.001060985 -0.003079993 27 7 -0.000635524 -0.000214930 -0.000394170 28 6 0.000591095 -0.000696780 0.003215432 29 6 0.000559700 0.004185487 0.000824350 30 7 -0.002065945 -0.005885338 0.000746372 31 1 0.000234119 -0.000138122 -0.000359528 32 1 0.000872392 -0.000322302 0.001649686 33 1 -0.000290966 0.001416464 0.000105428 34 1 0.000080004 -0.001853912 0.000647307 35 1 -0.000031937 -0.001123393 0.000381861 36 1 0.000312311 0.000337123 0.000298263 37 1 0.000280491 0.000348141 -0.000058848 38 7 -0.002619436 -0.001460509 0.001507215 39 6 -0.001741030 0.002451060 0.001232528 40 6 0.003314806 -0.002409987 -0.000791448 41 8 -0.000896960 0.001056460 0.000215214 42 6 -0.001001404 -0.001064347 -0.001619028 43 6 0.000656999 -0.000217005 -0.001026324 44 7 -0.000785957 0.001265856 0.001437602 45 6 0.001458696 -0.000757918 0.001415393 46 6 0.000491966 -0.000219140 -0.001369832 47 7 -0.001855340 0.001164053 -0.001172272 48 1 0.000390116 -0.000956874 0.000996510 49 1 0.000272803 0.000296539 -0.001157904 50 1 0.000510978 0.000273953 0.000448766 51 1 -0.001005927 0.000059325 -0.000469679 52 1 -0.000550324 -0.000472889 0.000226239 53 1 -0.000554621 0.000465409 0.000402730 54 1 -0.000190289 -0.000065976 -0.000107508 55 30 0.001246007 0.000067439 0.004520477 56 6 -0.003506626 -0.000606056 0.003099535 57 8 0.001656704 0.000251995 -0.000743074 58 6 -0.000739473 0.000025174 -0.000519591 59 1 0.000917964 0.000052868 0.000005173 60 1 0.000158796 0.000211746 -0.000411924 61 1 -0.000122996 0.000062143 -0.000738639 62 7 0.000075607 -0.001190937 0.001479334 63 1 0.000062800 -0.000459211 0.000208919 64 1 -0.000399809 0.000274041 0.000098168 65 6 0.001013232 -0.003049052 -0.002012567 66 8 -0.000887065 0.000239906 0.001085693 67 6 -0.000053354 -0.000279084 0.000187175 68 1 0.000002403 0.000085023 -0.000179036 69 1 0.000181561 -0.000088302 -0.000076411 70 1 0.000022705 0.000140822 0.000061028 71 7 0.000555369 0.000727102 0.000854035 72 1 0.002284410 0.004481285 -0.000647880 73 1 0.000064934 -0.000621344 0.001230372 74 6 0.003945124 0.003057300 0.007159847 75 8 -0.001329849 -0.000735000 -0.002609210 76 6 -0.000707220 0.000257390 -0.000715155 77 1 0.000101105 -0.001466401 -0.000256074 78 1 -0.000032293 -0.000652794 -0.000488319 79 1 -0.000723093 0.001099091 -0.001097095 80 7 -0.000707062 0.000989218 0.000788009 81 1 0.000403591 0.000266560 0.000003378 82 1 -0.000359408 -0.000308448 0.000070960 83 6 0.008411097 0.006053408 -0.005051591 84 8 -0.002818095 -0.002812065 0.001615960 85 6 -0.001967957 -0.002217743 0.000458081 86 1 0.000548444 -0.000153459 0.001335028 87 1 -0.001019515 -0.000176281 0.000301921 88 1 -0.000720059 0.000105367 -0.000628255 89 7 -0.000499685 0.000657228 0.000288396 90 1 0.000068573 0.000427690 0.000328897 91 1 0.000045403 0.000214360 -0.000332675 ------------------------------------------------------------------- Cartesian Forces: Max 0.008411097 RMS 0.001848812 Leave Link 716 at Sun Jan 5 00:57:35 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 0.024992248 RMS 0.002389683 Search for a local minimum. Step number 68 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23897D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 50 51 52 53 54 55 58 60 61 62 63 64 65 56 67 68 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 ITU= 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 ITU= 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95545. Iteration 1 RMS(Cart)= 0.23661857 RMS(Int)= 0.00662966 Iteration 2 RMS(Cart)= 0.02549093 RMS(Int)= 0.00007170 Iteration 3 RMS(Cart)= 0.00027368 RMS(Int)= 0.00000812 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000812 ITry= 1 IFail=0 DXMaxC= 1.18D+00 DCOld= 1.00D+10 DXMaxT= 2.35D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74984 0.00120 0.00526 0.00000 0.00526 2.75510 R2 1.91057 0.00001 0.00089 0.00000 0.00089 1.91145 R3 2.57950 -0.00133 -0.00403 0.00000 -0.00403 2.57548 R4 2.89064 0.00171 0.00402 0.00000 0.00402 2.89466 R5 2.93209 -0.00106 -0.01201 0.00000 -0.01201 2.92008 R6 2.06537 -0.00091 -0.00111 0.00000 -0.00111 2.06427 R7 2.34948 0.00295 0.00271 0.00000 0.00271 2.35218 R8 2.53229 -0.00209 -0.00204 0.00000 -0.00204 2.53025 R9 3.49800 -0.00245 0.00048 0.00000 0.00048 3.49848 R10 2.06723 -0.00023 -0.00041 0.00000 -0.00041 2.06682 R11 2.06493 -0.00096 0.00125 0.00000 0.00125 2.06618 R12 4.41676 0.00347 0.00162 0.00000 0.00162 4.41838 R13 2.76128 -0.00104 0.00081 0.00000 0.00081 2.76208 R14 1.91623 0.00254 0.00587 0.00000 0.00587 1.92210 R15 2.57827 -0.00310 -0.00651 0.00000 -0.00651 2.57176 R16 2.91620 0.00086 0.00121 0.00000 0.00121 2.91741 R17 2.90780 0.00825 0.00525 0.00000 0.00525 2.91305 R18 2.05798 0.00085 0.00239 0.00000 0.00239 2.06037 R19 2.33102 -0.00129 -0.00371 0.00000 -0.00371 2.32731 R20 2.55654 -0.00059 0.00587 0.00000 0.00587 2.56241 R21 3.49307 0.00220 0.00517 0.00000 0.00517 3.49824 R22 2.06689 0.00023 0.00184 0.00000 0.00184 2.06873 R23 2.06761 -0.00057 -0.00413 0.00000 -0.00413 2.06348 R24 4.43215 0.00224 -0.02698 0.00000 -0.02698 4.40517 R25 2.74993 -0.00045 -0.00116 0.00000 -0.00116 2.74877 R26 1.91087 0.00023 0.00099 0.00000 0.00099 1.91186 R27 2.59112 -0.00148 -0.00342 0.00000 -0.00342 2.58770 R28 2.91120 0.00011 0.00024 0.00000 0.00024 2.91143 R29 2.93668 -0.00129 -0.00002 0.00000 -0.00002 2.93666 R30 2.06643 0.00058 0.00138 0.00000 0.00138 2.06781 R31 2.33359 0.00305 0.00446 0.00000 0.00446 2.33805 R32 2.54214 -0.00139 -0.00248 0.00000 -0.00248 2.53966 R33 2.82387 -0.00006 -0.00025 0.00000 -0.00025 2.82362 R34 2.07321 -0.00030 0.00020 0.00000 0.00020 2.07340 R35 2.07062 0.00005 -0.00089 0.00000 -0.00089 2.06974 R36 2.61389 0.00101 0.00351 0.00000 0.00351 2.61740 R37 2.60063 -0.00340 -0.00816 0.00000 -0.00816 2.59247 R38 2.54941 0.00098 0.00340 0.00000 0.00340 2.55281 R39 1.91163 0.00066 0.00130 0.00000 0.00130 1.91293 R40 2.61568 -0.00038 -0.00355 0.00000 -0.00355 2.61213 R41 2.04185 -0.00020 -0.00062 0.00000 -0.00062 2.04124 R42 2.50662 -0.00064 -0.00103 0.00000 -0.00103 2.50559 R43 2.04024 0.00013 0.00010 0.00000 0.00010 2.04034 R44 4.01447 0.00206 0.01613 0.00000 0.01613 4.03060 R45 2.74233 0.00069 0.00147 0.00000 0.00147 2.74380 R46 1.92535 0.00104 0.00345 0.00000 0.00345 1.92880 R47 2.59348 -0.00168 -0.00419 0.00000 -0.00419 2.58929 R48 2.91822 -0.00103 -0.00078 0.00000 -0.00078 2.91744 R49 2.93180 -0.00053 -0.00177 0.00000 -0.00177 2.93003 R50 2.07010 0.00015 -0.00044 0.00000 -0.00044 2.06966 R51 2.32827 -0.00006 -0.00009 0.00000 -0.00009 2.32818 R52 2.55168 -0.00054 -0.00093 0.00000 -0.00093 2.55076 R53 2.82267 0.00041 0.00125 0.00000 0.00125 2.82392 R54 2.07069 0.00011 0.00052 0.00000 0.00052 2.07121 R55 2.06435 0.00077 0.00155 0.00000 0.00155 2.06590 R56 2.61854 -0.00047 -0.00067 0.00000 -0.00067 2.61787 R57 2.58984 0.00203 0.00227 0.00000 0.00227 2.59211 R58 2.55432 -0.00101 -0.00042 0.00000 -0.00042 2.55390 R59 1.91260 0.00010 0.00006 0.00000 0.00006 1.91266 R60 2.61225 0.00065 0.00031 0.00000 0.00031 2.61256 R61 2.03987 -0.00032 -0.00082 0.00000 -0.00082 2.03905 R62 2.50770 0.00067 0.00022 0.00000 0.00022 2.50792 R63 2.04025 -0.00005 -0.00017 0.00000 -0.00017 2.04007 R64 3.97530 0.00176 0.02938 0.00000 0.02938 4.00467 R65 2.32853 0.00035 0.00103 0.00000 0.00103 2.32956 R66 2.87273 -0.00090 -0.00243 0.00000 -0.00243 2.87029 R67 2.06506 0.00079 0.00194 0.00000 0.00194 2.06700 R68 2.06609 -0.00010 -0.00013 0.00000 -0.00013 2.06596 R69 2.07114 -0.00046 -0.00103 0.00000 -0.00103 2.07011 R70 1.90882 0.00010 -0.00007 0.00000 -0.00007 1.90874 R71 1.91337 0.00037 0.00069 0.00000 0.00069 1.91406 R72 2.32926 0.00137 0.00286 0.00000 0.00286 2.33212 R73 2.87387 0.00004 -0.00005 0.00000 -0.00005 2.87382 R74 2.06858 -0.00008 -0.00040 0.00000 -0.00040 2.06817 R75 2.06570 0.00021 0.00057 0.00000 0.00057 2.06627 R76 2.06935 0.00005 0.00041 0.00000 0.00041 2.06976 R77 1.91763 0.00187 0.00457 0.00000 0.00457 1.92221 R78 1.90911 0.00120 0.00223 0.00000 0.00223 1.91134 R79 2.32264 0.00102 0.00238 0.00000 0.00238 2.32502 R80 2.86827 -0.00039 -0.00288 0.00000 -0.00288 2.86539 R81 2.06426 0.00111 0.00280 0.00000 0.00280 2.06706 R82 2.06527 0.00008 0.00020 0.00000 0.00020 2.06547 R83 2.07272 -0.00120 -0.00300 0.00000 -0.00300 2.06972 R84 1.90976 0.00005 0.00011 0.00000 0.00011 1.90987 R85 1.91101 0.00008 0.00043 0.00000 0.00043 1.91144 R86 2.32858 -0.00030 0.00040 0.00000 0.00040 2.32898 R87 2.86958 0.00013 -0.00011 0.00000 -0.00011 2.86947 R88 2.07061 0.00055 0.00107 0.00000 0.00107 2.07168 R89 2.06588 -0.00076 -0.00160 0.00000 -0.00160 2.06428 R90 2.06719 -0.00028 -0.00043 0.00000 -0.00043 2.06676 R91 1.90743 0.00037 0.00051 0.00000 0.00051 1.90794 R92 1.91037 -0.00010 -0.00015 0.00000 -0.00015 1.91022 A1 2.04718 -0.00080 -0.00304 0.00000 -0.00304 2.04413 A2 2.13796 0.00067 0.00349 0.00000 0.00349 2.14144 A3 2.09669 0.00014 -0.00104 0.00000 -0.00104 2.09565 A4 1.85212 0.00313 0.01613 0.00000 0.01614 1.86826 A5 1.93221 0.00040 0.00817 0.00000 0.00818 1.94039 A6 1.89804 -0.00261 -0.03021 0.00000 -0.03021 1.86784 A7 1.93550 -0.00057 0.00851 0.00000 0.00852 1.94403 A8 1.94629 -0.00122 -0.00833 0.00000 -0.00834 1.93795 A9 1.89933 0.00083 0.00464 0.00000 0.00464 1.90397 A10 2.08067 0.00306 0.01375 0.00000 0.01376 2.09443 A11 2.06123 -0.00247 -0.01280 0.00000 -0.01279 2.04844 A12 2.13981 -0.00051 0.00012 0.00000 0.00013 2.13994 A13 1.96010 -0.00396 0.00251 0.00000 0.00251 1.96261 A14 1.87740 -0.00126 -0.00797 0.00000 -0.00797 1.86944 A15 1.90327 0.00339 0.00108 0.00000 0.00109 1.90436 A16 1.92380 0.00141 -0.01160 0.00000 -0.01160 1.91220 A17 1.91576 0.00095 0.01352 0.00000 0.01352 1.92928 A18 1.88148 -0.00041 0.00193 0.00000 0.00193 1.88341 A19 1.83991 0.01481 -0.01253 0.00000 -0.01253 1.82739 A20 2.03867 0.00079 0.00486 0.00000 0.00488 2.04355 A21 2.15272 0.00001 -0.00149 0.00000 -0.00147 2.15125 A22 2.09178 -0.00080 -0.00445 0.00000 -0.00443 2.08734 A23 1.96672 -0.00475 -0.02173 0.00000 -0.02173 1.94499 A24 1.89716 0.00075 0.00178 0.00000 0.00177 1.89893 A25 1.88412 0.00046 -0.02073 0.00000 -0.02073 1.86339 A26 1.97282 0.00779 0.01423 0.00000 0.01423 1.98706 A27 1.82611 -0.00139 0.01339 0.00000 0.01341 1.83952 A28 1.91367 -0.00330 0.01189 0.00000 0.01190 1.92557 A29 2.10338 0.00033 0.01065 0.00000 0.01067 2.11406 A30 2.04083 -0.00110 -0.01706 0.00000 -0.01704 2.02379 A31 2.13769 0.00096 0.00763 0.00000 0.00765 2.14534 A32 1.98996 -0.00402 0.00459 0.00000 0.00460 1.99456 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0.00000 0.00769 3.11608 D168 -0.03667 0.00017 -0.00045 0.00000 -0.00045 -0.03713 D169 -0.01212 0.00072 0.01528 0.00000 0.01528 0.00316 D170 3.12600 0.00035 0.00714 0.00000 0.00714 3.13314 D171 -3.11021 -0.00040 -0.00262 0.00000 -0.00263 -3.11283 D172 0.02713 -0.00024 -0.01673 0.00000 -0.01673 0.01039 D173 0.00848 -0.00067 -0.01104 0.00000 -0.01104 -0.00255 D174 -3.13737 -0.00051 -0.02514 0.00000 -0.02514 3.12068 D175 0.01175 -0.00053 -0.01446 0.00000 -0.01446 -0.00271 D176 3.13935 -0.00031 -0.00428 0.00000 -0.00428 3.13507 D177 -3.12644 -0.00016 -0.00640 0.00000 -0.00640 -3.13284 D178 0.00116 0.00005 0.00379 0.00000 0.00379 0.00495 D179 -0.00169 0.00036 0.00269 0.00000 0.00269 0.00100 D180 -3.13938 0.00045 0.00461 0.00000 0.00461 -3.13477 D181 -3.13932 0.00021 0.01579 0.00000 0.01579 -3.12353 D182 0.00617 0.00030 0.01772 0.00000 0.01772 0.02389 D183 -0.00620 0.00011 0.00726 0.00000 0.00726 0.00106 D184 3.13156 0.00004 0.00532 0.00000 0.00532 3.13688 D185 -3.13343 -0.00011 -0.00319 0.00000 -0.00319 -3.13661 D186 0.00433 -0.00018 -0.00513 0.00000 -0.00513 -0.00080 D187 1.69577 -0.00052 0.06814 0.00000 0.06814 1.76391 D188 -2.13801 0.00120 -0.00802 0.00000 -0.00801 -2.14603 D189 -0.25274 -0.00003 0.03679 0.00000 0.03679 -0.21595 D190 -1.44117 -0.00043 0.07046 0.00000 0.07045 -1.37072 D191 1.00823 0.00130 -0.00570 0.00000 -0.00570 1.00253 D192 2.89350 0.00006 0.03910 0.00000 0.03910 2.93261 D193 -2.26992 0.00044 -0.00673 0.00000 -0.00673 -2.27665 D194 -0.14293 0.00043 -0.00805 0.00000 -0.00805 -0.15098 D195 1.96944 0.00061 -0.00411 0.00000 -0.00411 1.96533 D196 0.90069 -0.00060 -0.02649 0.00000 -0.02649 0.87420 D197 3.02768 -0.00060 -0.02780 0.00000 -0.02781 2.99988 D198 -1.14314 -0.00043 -0.02387 0.00000 -0.02387 -1.16700 D199 -2.18743 0.00001 -0.02136 0.00000 -0.02136 -2.20878 D200 -0.06474 0.00003 -0.02015 0.00000 -0.02015 -0.08489 D201 2.05490 0.00009 -0.02033 0.00000 -0.02033 2.03457 D202 0.96531 -0.00008 -0.02452 0.00000 -0.02452 0.94080 D203 3.08800 -0.00005 -0.02331 0.00000 -0.02331 3.06469 D204 -1.07555 0.00000 -0.02349 0.00000 -0.02349 -1.09904 D205 -2.26196 0.00064 0.02655 0.00000 0.02655 -2.23541 D206 -0.13906 0.00100 0.02860 0.00000 0.02860 -0.11046 D207 1.97372 0.00102 0.03209 0.00000 0.03209 2.00581 D208 0.92039 -0.00127 -0.01348 0.00000 -0.01348 0.90691 D209 3.04329 -0.00091 -0.01143 0.00000 -0.01143 3.03186 D210 -1.12712 -0.00089 -0.00794 0.00000 -0.00795 -1.13506 D211 -1.88019 0.00137 0.04932 0.00000 0.04932 -1.83086 D212 0.23255 0.00160 0.04843 0.00000 0.04843 0.28098 D213 2.36039 0.00154 0.05257 0.00000 0.05257 2.41296 D214 1.30487 -0.00188 -0.02407 0.00000 -0.02407 1.28079 D215 -2.86558 -0.00166 -0.02496 0.00000 -0.02496 -2.89055 D216 -0.73774 -0.00171 -0.02082 0.00000 -0.02083 -0.75857 Item Value Threshold Converged? Maximum Force 0.024992 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 1.179265 0.001800 NO RMS Displacement 0.249292 0.001200 NO Predicted change in Energy=-1.124487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:57:35 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.189681 5.086167 -0.601527 2 6 0 1.959653 5.072941 -1.384107 3 6 0 1.489167 6.525616 -1.505579 4 8 0 1.366839 7.227636 -0.485021 5 6 0 0.883769 4.186071 -0.718002 6 16 0 -0.618107 3.978379 -1.780358 7 1 0 3.231889 5.726507 0.180337 8 1 0 2.208309 4.658099 -2.363563 9 1 0 1.340385 3.209333 -0.534433 10 1 0 0.612715 4.617692 0.249315 11 7 0 -0.661878 9.024657 0.738595 12 6 0 -1.488696 8.032733 1.423303 13 6 0 -0.732185 7.384850 2.602852 14 8 0 -1.186979 7.419545 3.746835 15 6 0 -2.010523 7.019303 0.385544 16 16 0 -3.021901 5.645723 1.104768 17 1 0 0.072438 8.673855 0.128454 18 1 0 -2.320154 8.574287 1.875142 19 1 0 -2.614731 7.575443 -0.338377 20 1 0 -1.166381 6.588559 -0.156888 21 7 0 -2.894287 -3.704293 1.956662 22 6 0 -3.226775 -2.298158 1.789152 23 6 0 -4.093962 -2.032304 0.543779 24 8 0 -4.861444 -1.062025 0.526468 25 6 0 -1.909956 -1.473671 1.754923 26 6 0 -2.097062 0.005128 1.651142 27 7 0 -2.600939 0.796403 2.670162 28 6 0 -1.860873 0.874575 0.616581 29 6 0 -2.664042 2.073126 2.233247 30 7 0 -2.223623 2.156402 0.985404 31 1 0 -1.921280 -3.980917 1.939312 32 1 0 -3.842807 -1.976961 2.634546 33 1 0 -1.347868 -1.721969 2.663905 34 1 0 -1.303187 -1.799072 0.903141 35 1 0 -2.869649 0.485727 3.595358 36 1 0 -1.462480 0.660974 -0.364458 37 1 0 -3.021791 2.897209 2.832124 38 7 0 -7.353117 0.296305 -0.333182 39 6 0 -7.732563 0.493035 -1.720803 40 6 0 -8.660634 -0.601762 -2.289615 41 8 0 -8.953895 -0.609452 -3.486196 42 6 0 -6.492892 0.633687 -2.641403 43 6 0 -5.601951 1.780539 -2.289203 44 7 0 -5.745171 3.064097 -2.790268 45 6 0 -4.537554 1.858614 -1.427529 46 6 0 -4.794904 3.852010 -2.240132 47 7 0 -4.041690 3.148916 -1.403705 48 1 0 -6.546409 -0.296222 -0.133389 49 1 0 -8.314456 1.420456 -1.749015 50 1 0 -5.906097 -0.290184 -2.582798 51 1 0 -6.852401 0.714817 -3.670632 52 1 0 -6.435947 3.368674 -3.464417 53 1 0 -4.116239 1.072919 -0.819700 54 1 0 -4.681660 4.901316 -2.467255 55 30 0 -2.401411 3.869969 -0.272112 56 6 0 4.222803 4.229690 -0.839343 57 8 0 4.199883 3.403424 -1.753908 58 6 0 5.404394 4.350964 0.107323 59 1 0 6.323483 4.416898 -0.482042 60 1 0 5.342722 5.215204 0.774032 61 1 0 5.467019 3.442079 0.715618 62 7 0 1.256606 6.996313 -2.737303 63 1 0 1.306131 6.402410 -3.552812 64 1 0 0.902895 7.938223 -2.853998 65 6 0 -0.868243 10.366051 0.839465 66 8 0 -1.751726 10.865519 1.541604 67 6 0 0.068910 11.228440 0.008353 68 1 0 0.539319 11.971018 0.660327 69 1 0 0.848617 10.657367 -0.503022 70 1 0 -0.518048 11.773218 -0.738847 71 7 0 0.446146 6.788120 2.296088 72 1 0 0.861098 6.835276 1.368585 73 1 0 1.001738 6.412288 3.053107 74 6 0 -3.837281 -4.596818 2.391731 75 8 0 -5.012554 -4.262490 2.535640 76 6 0 -3.342980 -6.000976 2.680121 77 1 0 -3.972905 -6.715886 2.142916 78 1 0 -2.299051 -6.160267 2.398195 79 1 0 -3.453906 -6.202525 3.750938 80 7 0 -3.916017 -2.860706 -0.499407 81 1 0 -3.344425 -3.689934 -0.415144 82 1 0 -4.469311 -2.737059 -1.337079 83 6 0 -7.808182 1.124280 0.659190 84 8 0 -8.661075 1.992047 0.463055 85 6 0 -7.216238 0.871379 2.034456 86 1 0 -7.964411 0.365280 2.655698 87 1 0 -6.312438 0.258821 1.999900 88 1 0 -6.995328 1.833581 2.505099 89 7 0 -9.123191 -1.505968 -1.400561 90 1 0 -8.863241 -1.459925 -0.426049 91 1 0 -9.762495 -2.225521 -1.709334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0685779 0.0270335 0.0234153 Leave Link 202 at Sun Jan 5 00:57:35 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7568.2551135227 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6790 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.85D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 484 GePol: Fraction of low-weight points (<1% of avg) = 7.13% GePol: Cavity surface area = 862.005 Ang**2 GePol: Cavity volume = 970.485 Ang**3 Leave Link 301 at Sun Jan 5 00:57:35 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26906 LenP2D= 82595. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:57:36 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:57:36 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.000202 0.001797 0.015641 Rot= 0.999999 0.000875 0.000976 -0.000209 Ang= 0.15 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.049294 -0.006181 0.056534 Rot= 0.999999 0.000116 0.001158 0.000100 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.45D-02 Max alpha theta= 7.310 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 00:57:37 2025, MaxMem= 4026531840 cpu: 26.1 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138312300. Iteration 1 A*A^-1 deviation from unit magnitude is 1.70D-14 for 2533. Iteration 1 A*A^-1 deviation from orthogonality is 7.52D-15 for 4701 1694. Iteration 1 A^-1*A deviation from unit magnitude is 1.68D-14 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-12 for 3100 3086. E= -3298.68923633987 DIIS: error= 4.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68923633987 IErMin= 1 ErrMin= 4.46D-05 ErrMax= 4.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-06 BMatP= 3.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 86.078 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=3.99D-04 OVMax= 4.64D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.73D-06 CP: 1.00D+00 E= -3298.68923823212 Delta-E= -0.000001892249 Rises=F Damp=F DIIS: error= 4.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68923823212 IErMin= 1 ErrMin= 4.46D-05 ErrMax= 4.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 3.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D+00 0.558D+00 Coeff: 0.442D+00 0.558D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=2.87D-04 DE=-1.89D-06 OVMax= 2.93D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.00D+00 6.85D-01 E= -3298.68923996210 Delta-E= -0.000001729977 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68923996210 IErMin= 3 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-07 BMatP= 2.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-02 0.295D+00 0.708D+00 Coeff: -0.320D-02 0.295D+00 0.708D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.53D-07 MaxDP=1.17D-04 DE=-1.73D-06 OVMax= 1.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.04D-07 CP: 1.00D+00 8.00D-01 7.03D-01 E= -3298.68924030197 Delta-E= -0.000000339875 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68924030197 IErMin= 4 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-08 BMatP= 4.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.165D+00 0.437D+00 0.413D+00 Coeff: -0.156D-01 0.165D+00 0.437D+00 0.413D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=3.68D-05 DE=-3.40D-07 OVMax= 4.02D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 7.98D-01 7.50D-01 4.27D-01 E= -3298.68924034094 Delta-E= -0.000000038961 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68924034094 IErMin= 5 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 5.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-02 0.667D-01 0.184D+00 0.239D+00 0.519D+00 Coeff: -0.823D-02 0.667D-01 0.184D+00 0.239D+00 0.519D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.83D-08 MaxDP=6.87D-06 DE=-3.90D-08 OVMax= 8.27D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.36D-08 CP: 1.00D+00 8.01D-01 7.45D-01 4.72D-01 6.04D-01 E= -3298.68924034338 Delta-E= -0.000000002441 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68924034338 IErMin= 6 ErrMin= 3.89D-07 ErrMax= 3.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 2.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-02 0.106D-01 0.316D-01 0.631D-01 0.235D+00 0.662D+00 Coeff: -0.183D-02 0.106D-01 0.316D-01 0.631D-01 0.235D+00 0.662D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.58D-06 DE=-2.44D-09 OVMax= 2.21D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 8.01D-01 7.46D-01 4.82D-01 6.63D-01 CP: 7.74D-01 E= -3298.68924034311 Delta-E= 0.000000000269 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3298.68924034338 IErMin= 7 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-03 0.607D-03 0.288D-02 0.143D-01 0.742D-01 0.312D+00 Coeff-Com: 0.596D+00 Coeff: -0.314D-03 0.607D-03 0.288D-02 0.143D-01 0.742D-01 0.312D+00 Coeff: 0.596D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.30D-09 MaxDP=6.96D-07 DE= 2.69D-10 OVMax= 7.95D-07 Error on total polarization charges = 0.01301 SCF Done: E(RB3LYP) = -3298.68924034 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0283 KE= 3.207787203170D+03 PE=-2.290541981242D+04 EE= 8.830688255387D+03 Leave Link 502 at Sun Jan 5 00:58:35 2025, MaxMem= 4026531840 cpu: 1268.9 elap: 57.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 00:58:35 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= 42778 NPrTT= 267116 LenC2= 26906 LenP2D= 82595. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 307 Leave Link 701 at Sun Jan 5 00:58:38 2025, MaxMem= 4026531840 cpu: 70.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 00:58:38 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 00:58:50 2025, MaxMem= 4026531840 cpu: 301.8 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.17790397D+00-9.26323610D+00-1.62048318D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000307013 -0.000127765 -0.000162550 2 6 -0.000207451 -0.000131196 0.000026472 3 6 0.000352057 -0.000102379 -0.000601966 4 8 -0.000084691 0.000087061 0.000173745 5 6 0.000072520 -0.000068549 -0.000027096 6 16 -0.000296848 -0.000003291 -0.000327729 7 1 0.000013336 0.000086073 -0.000043053 8 1 0.000103748 0.000090383 -0.000011629 9 1 -0.000007352 0.000021887 -0.000024176 10 1 -0.000019093 -0.000051927 -0.000013892 11 7 -0.000450611 0.000373112 -0.000063274 12 6 0.000031406 0.000214077 0.000074618 13 6 -0.000164430 -0.000197198 0.000052642 14 8 -0.000015113 -0.000073463 0.000106832 15 6 0.000317907 -0.000115588 0.000061332 16 16 -0.000091664 0.000310888 -0.000224454 17 1 0.000312017 0.000025486 0.000075342 18 1 -0.000049563 0.000068565 0.000041413 19 1 -0.000008710 0.000022563 -0.000024945 20 1 -0.000177186 0.000018766 -0.000087952 21 7 -0.000087537 -0.000187790 -0.000140601 22 6 -0.000083857 -0.000062880 -0.000007249 23 6 0.000189873 -0.000107548 0.000081108 24 8 -0.000182263 0.000176569 -0.000186584 25 6 0.000040002 -0.000028910 -0.000097750 26 6 0.000022500 0.000040985 -0.000071470 27 7 -0.000056986 0.000064941 -0.000031911 28 6 0.000043341 -0.000021205 -0.000118666 29 6 -0.000162935 -0.000021013 0.000013072 30 7 0.000001875 0.000220541 0.000528136 31 1 -0.000009014 0.000009279 0.000021033 32 1 0.000091335 0.000031800 0.000038644 33 1 -0.000008834 0.000067343 -0.000002641 34 1 0.000039259 -0.000055558 0.000022059 35 1 0.000004210 -0.000074982 -0.000016830 36 1 0.000034801 0.000015373 0.000017284 37 1 0.000063544 0.000019487 0.000018323 38 7 -0.000277923 -0.000199778 0.000131368 39 6 0.000037485 0.000478277 0.000123380 40 6 -0.000030368 -0.000064959 0.000042963 41 8 0.000073691 0.000070599 -0.000028457 42 6 0.000096921 -0.000317212 -0.000259163 43 6 -0.000141434 0.000110400 0.000063364 44 7 -0.000050100 0.000055780 0.000035171 45 6 0.000112747 0.000005724 0.000019381 46 6 -0.000035257 -0.000035853 0.000014162 47 7 -0.000246658 0.000103636 -0.000000678 48 1 -0.000009521 0.000069867 0.000039269 49 1 -0.000042228 -0.000032803 -0.000044885 50 1 -0.000026068 -0.000000865 -0.000010963 51 1 -0.000009882 0.000016467 -0.000046038 52 1 -0.000026639 -0.000047396 0.000003109 53 1 0.000026922 -0.000012056 0.000004473 54 1 0.000017063 -0.000011437 -0.000019541 55 30 0.000533000 -0.000650476 0.000323394 56 6 -0.000350727 -0.000328189 0.000412179 57 8 0.000056647 0.000151970 -0.000118133 58 6 -0.000040992 0.000179282 -0.000087885 59 1 0.000059865 0.000012447 0.000012935 60 1 0.000017080 0.000009514 -0.000008742 61 1 -0.000035922 -0.000021719 -0.000102178 62 7 0.000031441 -0.000016362 0.000179694 63 1 -0.000040184 -0.000065998 0.000018838 64 1 -0.000005773 0.000013274 -0.000013691 65 6 0.000012800 -0.000285076 -0.000077210 66 8 -0.000080124 0.000022994 0.000109491 67 6 0.000041299 -0.000054870 0.000037296 68 1 0.000015874 -0.000008892 -0.000016241 69 1 0.000022579 -0.000017984 -0.000030605 70 1 -0.000026985 0.000009987 0.000021867 71 7 -0.000031731 -0.000105111 0.000025240 72 1 0.000183053 0.000383209 -0.000101857 73 1 -0.000044780 -0.000106870 0.000089645 74 6 0.000334592 0.000248630 0.000757367 75 8 -0.000151577 -0.000082095 -0.000277622 76 6 0.000015650 0.000048608 -0.000223889 77 1 -0.000002476 -0.000084069 0.000016210 78 1 0.000012546 -0.000073270 -0.000026545 79 1 -0.000061389 0.000111209 -0.000051214 80 7 -0.000003675 0.000028143 0.000042038 81 1 0.000049527 0.000025307 -0.000028583 82 1 0.000013292 -0.000022158 0.000015822 83 6 0.000297545 0.000184501 -0.000116101 84 8 -0.000025456 -0.000201810 -0.000041218 85 6 -0.000030276 -0.000138416 -0.000033474 86 1 -0.000014100 0.000015463 0.000079559 87 1 -0.000126615 0.000032240 0.000026811 88 1 -0.000022701 0.000003259 -0.000037794 89 7 0.000005746 0.000058019 0.000069424 90 1 0.000010063 0.000006630 0.000043368 91 1 0.000037529 -0.000003651 -0.000020750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757367 RMS 0.000150120 Leave Link 716 at Sun Jan 5 00:58:50 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 0.004105951 RMS 0.000308049 Search for a local minimum. Step number 69 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30805D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 50 51 52 53 54 55 58 60 61 62 63 64 65 56 67 68 66 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 ITU= 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 ITU= -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00048 0.00115 0.00171 0.00245 Eigenvalues --- 0.00325 0.00415 0.00444 0.00462 0.00491 Eigenvalues --- 0.00505 0.00530 0.00575 0.00656 0.00663 Eigenvalues --- 0.00695 0.00718 0.00770 0.00894 0.00933 Eigenvalues --- 0.01075 0.01215 0.01323 0.01366 0.01405 Eigenvalues --- 0.01433 0.01458 0.01485 0.01508 0.01581 Eigenvalues --- 0.01656 0.01879 0.01895 0.01928 0.02084 Eigenvalues --- 0.02090 0.02122 0.02145 0.02173 0.02194 Eigenvalues --- 0.02268 0.02285 0.02358 0.02369 0.02393 Eigenvalues --- 0.02431 0.02478 0.02490 0.02518 0.02542 Eigenvalues --- 0.02569 0.02662 0.02828 0.03041 0.03082 Eigenvalues --- 0.03285 0.03508 0.03627 0.03722 0.04031 Eigenvalues --- 0.04080 0.04162 0.04467 0.04573 0.04690 Eigenvalues --- 0.04812 0.04915 0.05251 0.05359 0.05403 Eigenvalues --- 0.05483 0.05703 0.05902 0.05928 0.05995 Eigenvalues --- 0.06248 0.06356 0.06474 0.06569 0.06751 Eigenvalues --- 0.06921 0.06956 0.06963 0.07054 0.07229 Eigenvalues --- 0.07543 0.07583 0.07614 0.07663 0.07817 Eigenvalues --- 0.08535 0.09454 0.09579 0.09732 0.10613 Eigenvalues --- 0.11188 0.11498 0.11664 0.11809 0.12440 Eigenvalues --- 0.13035 0.13326 0.13795 0.14492 0.14525 Eigenvalues --- 0.14928 0.15022 0.15373 0.15620 0.15716 Eigenvalues --- 0.15898 0.15903 0.15932 0.15961 0.15967 Eigenvalues --- 0.15979 0.15988 0.15991 0.15996 0.15998 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16011 Eigenvalues --- 0.16018 0.16024 0.16034 0.16047 0.16054 Eigenvalues --- 0.16104 0.16116 0.16209 0.16359 0.16601 Eigenvalues --- 0.16753 0.17075 0.17605 0.17866 0.18121 Eigenvalues --- 0.18508 0.19128 0.19683 0.20142 0.20749 Eigenvalues --- 0.21206 0.21481 0.22044 0.22215 0.22254 Eigenvalues --- 0.22447 0.22864 0.22994 0.23389 0.23584 Eigenvalues --- 0.23743 0.23828 0.24031 0.24481 0.24681 Eigenvalues --- 0.24846 0.24979 0.25014 0.25074 0.25133 Eigenvalues --- 0.25193 0.25343 0.25400 0.25465 0.25681 Eigenvalues --- 0.26049 0.26232 0.27002 0.27625 0.28588 Eigenvalues --- 0.28937 0.29163 0.29309 0.29548 0.29745 Eigenvalues --- 0.30565 0.31093 0.31503 0.31529 0.31569 Eigenvalues --- 0.31683 0.31935 0.32019 0.33207 0.33415 Eigenvalues --- 0.33440 0.34026 0.34663 0.34738 0.34762 Eigenvalues --- 0.34804 0.34812 0.34812 0.34813 0.34814 Eigenvalues --- 0.34816 0.34828 0.34839 0.34936 0.35196 Eigenvalues --- 0.35694 0.35857 0.35942 0.35976 0.36003 Eigenvalues --- 0.36029 0.36035 0.36092 0.36095 0.36108 Eigenvalues --- 0.36114 0.36139 0.36164 0.36237 0.36425 Eigenvalues --- 0.36840 0.37377 0.39884 0.42863 0.43638 Eigenvalues --- 0.45011 0.45934 0.45969 0.45971 0.45975 Eigenvalues --- 0.45981 0.46015 0.46103 0.46748 0.47391 Eigenvalues --- 0.48030 0.48600 0.51164 0.51281 0.51358 Eigenvalues --- 0.51383 0.51476 0.52294 0.53598 0.54048 Eigenvalues --- 0.54243 0.54744 0.54959 0.55250 0.56060 Eigenvalues --- 0.56347 0.57225 0.57602 0.58385 0.60787 Eigenvalues --- 0.73005 0.91209 0.91499 0.91972 0.93337 Eigenvalues --- 0.96117 0.97426 0.98496 0.99777 1.39562 Eigenvalues --- 1.98627 3.20227 RFO step: Lambda=-6.24470511D-04 EMin= 1.49337928D-05 Quartic linear search produced a step of 1.41275. Iteration 1 RMS(Cart)= 0.26834437 RMS(Int)= 0.00680075 Iteration 2 RMS(Cart)= 0.03575273 RMS(Int)= 0.00010328 Iteration 3 RMS(Cart)= 0.00038067 RMS(Int)= 0.00001692 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001692 ITry= 1 IFail=0 DXMaxC= 1.44D+00 DCOld= 1.00D+10 DXMaxT= 2.35D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75510 -0.00000 -0.00035 -0.00097 -0.00132 2.75378 R2 1.91145 0.00003 -0.00006 0.00041 0.00035 1.91180 R3 2.57548 -0.00025 0.00027 -0.00122 -0.00096 2.57452 R4 2.89466 -0.00014 -0.00027 -0.00350 -0.00377 2.89089 R5 2.92008 0.00015 0.00079 0.00555 0.00634 2.92642 R6 2.06427 -0.00000 0.00007 0.00112 0.00120 2.06546 R7 2.35218 0.00020 -0.00018 -0.00119 -0.00137 2.35081 R8 2.53025 -0.00020 0.00013 0.00028 0.00041 2.53066 R9 3.49848 -0.00001 -0.00003 -0.00230 -0.00233 3.49615 R10 2.06682 -0.00003 0.00003 0.00014 0.00017 2.06699 R11 2.06618 -0.00003 -0.00008 -0.00043 -0.00052 2.06566 R12 4.41838 0.00035 -0.00011 0.01229 0.01218 4.43056 R13 2.76208 -0.00008 -0.00005 0.00042 0.00037 2.76245 R14 1.92210 0.00017 -0.00039 -0.00034 -0.00073 1.92137 R15 2.57176 -0.00032 0.00043 0.00127 0.00170 2.57346 R16 2.91741 0.00014 -0.00008 -0.00062 -0.00070 2.91671 R17 2.91305 0.00033 -0.00035 -0.00585 -0.00619 2.90686 R18 2.06037 0.00009 -0.00016 -0.00004 -0.00020 2.06017 R19 2.32731 0.00011 0.00024 -0.00199 -0.00175 2.32556 R20 2.56241 0.00001 -0.00039 0.00077 0.00038 2.56280 R21 3.49824 -0.00007 -0.00034 -0.00732 -0.00766 3.49058 R22 2.06873 0.00003 -0.00012 0.00012 -0.00000 2.06873 R23 2.06348 -0.00010 0.00027 0.00055 0.00082 2.06431 R24 4.40517 0.00049 0.00178 -0.00315 -0.00138 4.40380 R25 2.74877 0.00003 0.00008 -0.00023 -0.00015 2.74862 R26 1.91186 -0.00001 -0.00007 -0.00014 -0.00020 1.91166 R27 2.58770 -0.00015 0.00023 0.00017 0.00039 2.58809 R28 2.91143 0.00005 -0.00002 0.00088 0.00087 2.91230 R29 2.93666 -0.00013 0.00000 0.00096 0.00096 2.93762 R30 2.06781 -0.00001 -0.00009 -0.00030 -0.00039 2.06742 R31 2.33805 0.00025 -0.00029 -0.00038 -0.00067 2.33738 R32 2.53966 -0.00003 0.00016 0.00007 0.00023 2.53989 R33 2.82362 -0.00002 0.00002 -0.00048 -0.00046 2.82316 R34 2.07340 -0.00002 -0.00001 0.00005 0.00004 2.07344 R35 2.06974 0.00002 0.00006 0.00030 0.00036 2.07009 R36 2.61740 0.00006 -0.00023 0.00084 0.00061 2.61801 R37 2.59247 -0.00017 0.00054 -0.00095 -0.00041 2.59206 R38 2.55281 -0.00000 -0.00022 0.00044 0.00022 2.55303 R39 1.91293 0.00001 -0.00009 -0.00030 -0.00038 1.91255 R40 2.61213 0.00003 0.00023 -0.00080 -0.00057 2.61156 R41 2.04124 -0.00001 0.00004 0.00011 0.00015 2.04139 R42 2.50559 -0.00002 0.00007 0.00046 0.00052 2.50612 R43 2.04034 0.00000 -0.00001 -0.00005 -0.00006 2.04028 R44 4.03060 -0.00006 -0.00106 -0.00764 -0.00870 4.02190 R45 2.74380 -0.00001 -0.00010 -0.00131 -0.00140 2.74239 R46 1.92880 -0.00004 -0.00023 -0.00089 -0.00112 1.92769 R47 2.58929 -0.00020 0.00028 -0.00092 -0.00065 2.58864 R48 2.91744 -0.00014 0.00005 0.00002 0.00007 2.91750 R49 2.93003 0.00016 0.00012 0.00188 0.00200 2.93203 R50 2.06966 -0.00001 0.00003 0.00000 0.00003 2.06970 R51 2.32818 0.00001 0.00001 -0.00015 -0.00015 2.32803 R52 2.55076 -0.00001 0.00006 -0.00084 -0.00078 2.54998 R53 2.82392 0.00009 -0.00008 0.00197 0.00189 2.82580 R54 2.07121 -0.00001 -0.00003 0.00010 0.00007 2.07128 R55 2.06590 0.00005 -0.00010 -0.00055 -0.00065 2.06525 R56 2.61787 -0.00011 0.00004 0.00034 0.00039 2.61825 R57 2.59211 0.00030 -0.00015 0.00171 0.00156 2.59367 R58 2.55390 -0.00013 0.00003 -0.00120 -0.00117 2.55273 R59 1.91266 0.00000 -0.00000 0.00015 0.00014 1.91280 R60 2.61256 0.00011 -0.00002 0.00067 0.00065 2.61321 R61 2.03905 0.00002 0.00005 0.00036 0.00041 2.03946 R62 2.50792 0.00002 -0.00001 0.00006 0.00005 2.50796 R63 2.04007 -0.00000 0.00001 -0.00003 -0.00002 2.04005 R64 4.00467 0.00027 -0.00194 -0.02036 -0.02230 3.98238 R65 2.32956 -0.00002 -0.00007 0.00010 0.00003 2.32959 R66 2.87029 -0.00009 0.00016 0.00081 0.00097 2.87126 R67 2.06700 0.00004 -0.00013 -0.00164 -0.00177 2.06523 R68 2.06596 0.00001 0.00001 0.00044 0.00045 2.06641 R69 2.07011 -0.00004 0.00007 0.00115 0.00122 2.07133 R70 1.90874 0.00002 0.00000 -0.00046 -0.00046 1.90829 R71 1.91406 0.00002 -0.00005 0.00001 -0.00004 1.91403 R72 2.33212 0.00013 -0.00019 -0.00026 -0.00044 2.33167 R73 2.87382 -0.00002 0.00000 -0.00073 -0.00072 2.87310 R74 2.06817 -0.00001 0.00003 -0.00038 -0.00035 2.06782 R75 2.06627 0.00004 -0.00004 0.00011 0.00008 2.06634 R76 2.06976 0.00000 -0.00003 0.00035 0.00032 2.07008 R77 1.92221 0.00018 -0.00030 -0.00152 -0.00182 1.92039 R78 1.91134 0.00008 -0.00015 0.00035 0.00020 1.91155 R79 2.32502 0.00009 -0.00016 0.00007 -0.00009 2.32493 R80 2.86539 -0.00007 0.00019 -0.00022 -0.00003 2.86536 R81 2.06706 0.00005 -0.00018 -0.00245 -0.00263 2.06443 R82 2.06547 0.00003 -0.00001 0.00032 0.00031 2.06577 R83 2.06972 -0.00007 0.00020 0.00209 0.00229 2.07201 R84 1.90987 0.00001 -0.00001 0.00014 0.00013 1.91000 R85 1.91144 -0.00002 -0.00003 0.00001 -0.00002 1.91143 R86 2.32898 -0.00012 -0.00003 0.00025 0.00022 2.32920 R87 2.86947 -0.00005 0.00001 0.00052 0.00053 2.87000 R88 2.07168 0.00005 -0.00007 0.00034 0.00027 2.07195 R89 2.06428 -0.00012 0.00011 0.00010 0.00021 2.06449 R90 2.06676 -0.00002 0.00003 -0.00053 -0.00050 2.06626 R91 1.90794 0.00004 -0.00003 -0.00003 -0.00006 1.90788 R92 1.91022 -0.00001 0.00001 0.00009 0.00010 1.91032 A1 2.04413 -0.00002 0.00020 -0.00251 -0.00232 2.04182 A2 2.14144 -0.00001 -0.00023 0.00129 0.00105 2.14249 A3 2.09565 0.00003 0.00007 0.00068 0.00073 2.09638 A4 1.86826 -0.00007 -0.00105 -0.00293 -0.00401 1.86425 A5 1.94039 -0.00012 -0.00052 -0.00193 -0.00249 1.93790 A6 1.86784 0.00002 0.00199 0.00699 0.00898 1.87681 A7 1.94403 0.00036 -0.00055 -0.00453 -0.00509 1.93893 A8 1.93795 -0.00017 0.00054 0.00261 0.00316 1.94112 A9 1.90397 -0.00004 -0.00031 0.00022 -0.00008 1.90388 A10 2.09443 0.00001 -0.00090 -0.00279 -0.00372 2.09071 A11 2.04844 -0.00004 0.00085 0.00215 0.00297 2.05141 A12 2.13994 0.00003 0.00000 0.00105 0.00103 2.14096 A13 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3.03668 D57 -1.21676 -0.00003 0.00042 0.00236 0.00278 -1.21398 D58 -1.14645 0.00030 0.00054 0.00569 0.00623 -1.14022 D59 0.97445 -0.00012 0.00190 0.00249 0.00438 0.97883 D60 3.00254 0.00017 0.00266 0.00615 0.00881 3.01135 D61 0.10052 0.00030 -0.00055 0.00694 0.00639 0.10691 D62 3.06523 0.00007 0.00301 -0.00247 0.00053 3.06576 D63 -3.03970 0.00033 -0.00421 0.00313 -0.00109 -3.04078 D64 -0.07499 0.00010 -0.00065 -0.00629 -0.00694 -0.08193 D65 -2.52494 -0.00064 0.01332 0.15546 0.16878 -2.35615 D66 1.65737 0.00002 0.01200 0.15924 0.17125 1.82862 D67 -0.38532 -0.00036 0.01112 0.15480 0.16590 -0.21942 D68 0.18871 -0.00066 -0.00380 -0.18612 -0.18987 -0.00116 D69 2.45107 -0.00054 -0.00752 -0.19331 -0.20085 2.25022 D70 -2.02175 0.00012 -0.00840 -0.19760 -0.20602 -2.22777 D71 2.07120 -0.00007 0.00184 0.01374 0.01558 2.08678 D72 -0.09958 0.00006 0.00185 0.01577 0.01762 -0.08196 D73 -2.18682 0.00008 0.00107 0.01440 0.01547 -2.17136 D74 -1.29467 -0.00010 0.00256 0.00505 0.00761 -1.28706 D75 2.81773 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0.00012 -0.00311 -0.01204 -0.01515 -1.03134 D94 1.12784 -0.00000 -0.00097 -0.00781 -0.00878 1.11906 D95 -3.13681 -0.00002 -0.00108 -0.00864 -0.00973 3.13665 D96 0.15161 -0.00004 0.00130 0.00954 0.01084 0.16245 D97 3.12755 0.00001 0.00131 -0.00199 -0.00068 3.12687 D98 -3.04231 -0.00007 0.00058 0.00089 0.00146 -3.04085 D99 -0.06637 -0.00002 0.00059 -0.01065 -0.01006 -0.07643 D100 1.22219 0.00016 0.00269 0.00420 0.00690 1.22909 D101 -1.90181 0.00007 0.00279 0.01175 0.01454 -1.88726 D102 -0.89330 0.00012 0.00116 0.00041 0.00157 -0.89173 D103 2.26589 0.00003 0.00126 0.00796 0.00922 2.27510 D104 -2.92917 0.00016 0.00147 0.00018 0.00165 -2.92752 D105 0.23002 0.00007 0.00157 0.00773 0.00930 0.23932 D106 -3.11838 -0.00022 -0.00005 0.00864 0.00861 -3.10977 D107 0.03576 -0.00008 0.00011 0.00383 0.00396 0.03972 D108 0.00951 -0.00015 -0.00014 0.00273 0.00258 0.01209 D109 -3.11953 -0.00001 0.00003 -0.00208 -0.00207 -3.12160 D110 3.11472 0.00023 0.00077 -0.01273 -0.01195 3.10278 D111 -0.01896 0.00003 0.00045 -0.00576 -0.00530 -0.02426 D112 -0.01179 0.00015 0.00084 -0.00630 -0.00546 -0.01725 D113 3.13771 -0.00004 0.00052 0.00068 0.00119 3.13889 D114 -0.00385 0.00010 -0.00064 0.00195 0.00131 -0.00255 D115 -3.14118 0.00012 0.00009 -0.00313 -0.00306 3.13895 D116 3.12542 -0.00004 -0.00080 0.00668 0.00589 3.13130 D117 -0.01191 -0.00002 -0.00007 0.00160 0.00152 -0.01039 D118 0.00973 -0.00010 -0.00124 0.00757 0.00634 0.01606 D119 -2.94919 -0.00021 0.00053 -0.00131 -0.00079 -2.94998 D120 -3.13912 0.00008 -0.00094 0.00117 0.00024 -3.13887 D121 0.18516 -0.00003 0.00083 -0.00770 -0.00689 0.17827 D122 -0.00350 -0.00000 0.00114 -0.00576 -0.00462 -0.00812 D123 2.96074 0.00003 -0.00091 0.00425 0.00332 2.96406 D124 3.13372 -0.00002 0.00040 -0.00056 -0.00016 3.13356 D125 -0.18522 0.00001 -0.00165 0.00945 0.00778 -0.17744 D126 -0.74485 0.00095 0.00289 0.02048 0.02339 -0.72146 D127 -3.12699 -0.00033 0.00338 0.01661 0.01996 -3.10703 D128 1.15349 0.00032 0.00257 0.02003 0.02261 1.17610 D129 2.61205 0.00085 0.00521 0.00918 0.01442 2.62647 D130 0.22991 -0.00043 0.00571 0.00531 0.01099 0.24090 D131 -1.77280 0.00021 0.00490 0.00873 0.01364 -1.75916 D132 1.49655 -0.00001 0.00071 0.01322 0.01393 1.51048 D133 -0.67687 0.00012 0.00029 0.01373 0.01403 -0.66284 D134 -2.75811 -0.00006 0.00040 0.01296 0.01336 -2.74475 D135 -1.93921 0.00002 -0.00115 0.02914 0.02800 -1.91122 D136 2.17055 0.00015 -0.00156 0.02966 0.02809 2.19865 D137 0.08931 -0.00003 -0.00145 0.02888 0.02743 0.11673 D138 0.12983 -0.00002 -0.00130 -0.01656 -0.01785 0.11198 D139 -3.04190 -0.00014 0.00356 -0.00300 0.00054 -3.04136 D140 2.97739 0.00003 -0.00326 -0.00075 -0.00399 2.97340 D141 -0.19434 -0.00010 0.00161 0.01281 0.01440 -0.17994 D142 -3.02824 -0.00017 0.00051 -0.01147 -0.01096 -3.03920 D143 0.12828 -0.00019 -0.00108 -0.00856 -0.00964 0.11864 D144 -0.82978 0.00021 0.00036 -0.01113 -0.01077 -0.84055 D145 2.32674 0.00019 -0.00122 -0.00823 -0.00945 2.31729 D146 1.22247 0.00002 0.00110 -0.01464 -0.01353 1.20894 D147 -1.90420 -0.00000 -0.00048 -0.01173 -0.01221 -1.91641 D148 -1.04250 -0.00019 0.00005 -0.01063 -0.01058 -1.05308 D149 1.06827 -0.00005 0.00045 -0.00752 -0.00707 1.06121 D150 3.08051 -0.00007 0.00001 -0.00766 -0.00765 3.07286 D151 3.01591 -0.00006 -0.00021 -0.01133 -0.01154 3.00437 D152 -1.15650 0.00009 0.00019 -0.00821 -0.00802 -1.16452 D153 0.85574 0.00007 -0.00025 -0.00836 -0.00861 0.84713 D154 1.00459 0.00001 -0.00068 -0.00694 -0.00762 0.99697 D155 3.11536 0.00015 -0.00027 -0.00383 -0.00410 3.11126 D156 -1.15559 0.00013 -0.00071 -0.00397 -0.00469 -1.16028 D157 -0.00762 0.00001 0.00050 0.00593 0.00644 -0.00118 D158 3.10196 0.00004 0.00101 -0.00152 -0.00051 3.10145 D159 -3.13374 -0.00001 -0.00114 0.00898 0.00784 -3.12590 D160 -0.02416 0.00002 -0.00064 0.00152 0.00089 -0.02327 D161 -1.55340 0.00032 -0.00048 -0.03122 -0.03171 -1.58511 D162 1.55152 0.00038 0.00016 -0.02983 -0.02967 1.52185 D163 2.61624 0.00007 -0.00055 -0.03176 -0.03230 2.58393 D164 -0.56203 0.00013 0.00010 -0.03036 -0.03026 -0.59229 D165 0.57306 0.00010 -0.00001 -0.03448 -0.03449 0.53857 D166 -2.60521 0.00016 0.00063 -0.03309 -0.03245 -2.63766 D167 3.11608 0.00005 -0.00051 -0.00132 -0.00183 3.11425 D168 -0.03713 0.00005 0.00003 0.00451 0.00455 -0.03258 D169 0.00316 -0.00000 -0.00101 -0.00246 -0.00347 -0.00031 D170 3.13314 -0.00001 -0.00047 0.00337 0.00292 3.13606 D171 -3.11283 -0.00010 0.00017 0.00369 0.00386 -3.10897 D172 0.01039 0.00001 0.00110 0.00606 0.00716 0.01756 D173 -0.00255 -0.00005 0.00073 0.00485 0.00558 0.00303 D174 3.12068 0.00006 0.00166 0.00722 0.00888 3.12956 D175 -0.00271 0.00006 0.00095 -0.00089 0.00007 -0.00264 D176 3.13507 -0.00004 0.00028 -0.00246 -0.00217 3.13290 D177 -3.13284 0.00007 0.00042 -0.00669 -0.00626 -3.13910 D178 0.00495 -0.00004 -0.00025 -0.00827 -0.00850 -0.00355 D179 0.00100 0.00009 -0.00018 -0.00546 -0.00564 -0.00464 D180 -3.13477 0.00015 -0.00030 -0.00180 -0.00208 -3.13684 D181 -3.12353 -0.00001 -0.00104 -0.00766 -0.00870 -3.13223 D182 0.02389 0.00005 -0.00117 -0.00399 -0.00514 0.01875 D183 0.00106 -0.00010 -0.00048 0.00383 0.00336 0.00442 D184 3.13688 -0.00015 -0.00035 0.00029 -0.00003 3.13684 D185 -3.13661 0.00001 0.00021 0.00545 0.00566 -3.13096 D186 -0.00080 -0.00004 0.00034 0.00190 0.00227 0.00147 D187 1.76391 -0.00027 -0.00450 0.00899 0.00450 1.76841 D188 -2.14603 0.00046 0.00053 0.02313 0.02365 -2.12238 D189 -0.21595 -0.00000 -0.00242 0.01841 0.01599 -0.19997 D190 -1.37072 -0.00020 -0.00465 0.01331 0.00868 -1.36204 D191 1.00253 0.00053 0.00038 0.02746 0.02782 1.03035 D192 2.93261 0.00007 -0.00257 0.02273 0.02016 2.95277 D193 -2.27665 0.00007 0.00045 -0.10146 -0.10102 -2.37767 D194 -0.15098 0.00011 0.00053 -0.09787 -0.09735 -0.24832 D195 1.96533 0.00011 0.00027 -0.10430 -0.10403 1.86130 D196 0.87420 -0.00009 0.00174 -0.09730 -0.09556 0.77864 D197 2.99988 -0.00006 0.00183 -0.09372 -0.09189 2.90799 D198 -1.16700 -0.00005 0.00157 -0.10015 -0.09857 -1.26558 D199 -2.20878 0.00003 0.00141 -0.02263 -0.02123 -2.23001 D200 -0.08489 0.00004 0.00133 -0.02081 -0.01948 -0.10437 D201 2.03457 0.00004 0.00134 -0.02331 -0.02197 2.01259 D202 0.94080 -0.00001 0.00161 -0.01604 -0.01442 0.92637 D203 3.06469 0.00000 0.00154 -0.01422 -0.01268 3.05201 D204 -1.09904 0.00000 0.00155 -0.01672 -0.01517 -1.11421 D205 -2.23541 0.00006 -0.00175 -0.18069 -0.18244 -2.41785 D206 -0.11046 0.00011 -0.00188 -0.17532 -0.17721 -0.28767 D207 2.00581 0.00011 -0.00211 -0.18359 -0.18571 1.82010 D208 0.90691 -0.00015 0.00089 -0.16560 -0.16470 0.74221 D209 3.03186 -0.00009 0.00075 -0.16022 -0.15947 2.87239 D210 -1.13506 -0.00010 0.00052 -0.16850 -0.16797 -1.30303 D211 -1.83086 0.00002 -0.00324 0.02193 0.01867 -1.81219 D212 0.28098 0.00004 -0.00319 0.01587 0.01268 0.29366 D213 2.41296 0.00005 -0.00346 0.02018 0.01671 2.42968 D214 1.28079 -0.00011 0.00158 0.03533 0.03692 1.31771 D215 -2.89055 -0.00008 0.00164 0.02927 0.03092 -2.85962 D216 -0.75857 -0.00008 0.00137 0.03358 0.03496 -0.72361 Item Value Threshold Converged? Maximum Force 0.004106 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 1.443926 0.001800 NO RMS Displacement 0.284344 0.001200 NO Predicted change in Energy=-2.730620D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 00:58:51 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.107926 4.883574 -0.746401 2 6 0 1.888870 5.005769 -1.535394 3 6 0 1.516958 6.489612 -1.548241 4 8 0 1.444357 7.117856 -0.476996 5 6 0 0.747867 4.150454 -0.931492 6 16 0 -0.753212 4.083621 -2.010891 7 1 0 3.193879 5.485747 0.061991 8 1 0 2.111150 4.644937 -2.542882 9 1 0 1.145678 3.140326 -0.798102 10 1 0 0.495076 4.542152 0.057216 11 7 0 -0.605300 8.962941 0.990759 12 6 0 -1.559890 7.965260 1.470681 13 6 0 -0.947552 7.077581 2.574909 14 8 0 -1.496710 6.955805 3.669467 15 6 0 -2.100549 7.168173 0.271292 16 16 0 -3.272592 5.825570 0.756719 17 1 0 0.120996 8.641600 0.355935 18 1 0 -2.368454 8.512171 1.956112 19 1 0 -2.604763 7.874793 -0.395697 20 1 0 -1.267855 6.732220 -0.285365 21 7 0 -2.719950 -3.435986 2.096113 22 6 0 -3.118703 -2.056313 1.865719 23 6 0 -3.965738 -1.883478 0.589897 24 8 0 -4.788343 -0.962368 0.520852 25 6 0 -1.842244 -1.169855 1.828493 26 6 0 -2.097113 0.289945 1.638979 27 7 0 -2.665775 1.113922 2.596577 28 6 0 -1.879858 1.106991 0.558847 29 6 0 -2.785781 2.356495 2.080029 30 7 0 -2.322482 2.386113 0.837762 31 1 0 -1.733197 -3.656825 2.126060 32 1 0 -3.772151 -1.733712 2.681710 33 1 0 -1.295403 -1.345382 2.763394 34 1 0 -1.195927 -1.507222 1.010901 35 1 0 -2.943036 0.846216 3.532398 36 1 0 -1.447784 0.855892 -0.398867 37 1 0 -3.202496 3.195590 2.616642 38 7 0 -7.350106 0.239300 -0.382522 39 6 0 -7.745947 0.369247 -1.772645 40 6 0 -8.653117 -0.768588 -2.288328 41 8 0 -8.963937 -0.823030 -3.479170 42 6 0 -6.517050 0.499945 -2.710772 43 6 0 -5.657710 1.689517 -2.423491 44 7 0 -5.822132 2.931830 -3.014499 45 6 0 -4.608447 1.852654 -1.553886 46 6 0 -4.902169 3.779160 -2.504120 47 7 0 -4.147644 3.155346 -1.608076 48 1 0 -6.521300 -0.315125 -0.167414 49 1 0 -8.350535 1.280250 -1.836606 50 1 0 -5.905587 -0.404460 -2.613071 51 1 0 -6.887652 0.521835 -3.738667 52 1 0 -6.509360 3.176296 -3.716298 53 1 0 -4.173990 1.118969 -0.892295 54 1 0 -4.808370 4.812430 -2.802416 55 30 0 -2.559376 4.009655 -0.517835 56 6 0 4.064407 3.949212 -1.007512 57 8 0 3.981591 3.167474 -1.957112 58 6 0 5.232604 3.921840 -0.036346 59 1 0 6.161661 3.826931 -0.603992 60 1 0 5.287605 4.806928 0.603441 61 1 0 5.142185 3.036653 0.603733 62 7 0 1.298347 7.062809 -2.738629 63 1 0 1.293796 6.525639 -3.593713 64 1 0 0.982333 8.024304 -2.777940 65 6 0 -0.693763 10.285535 1.302958 66 8 0 -1.563154 10.749829 2.045268 67 6 0 0.354133 11.173100 0.650506 68 1 0 0.846619 11.769658 1.424420 69 1 0 1.111343 10.615720 0.092279 70 1 0 -0.145598 11.868904 -0.032215 71 7 0 0.211155 6.446818 2.260677 72 1 0 0.708850 6.613201 1.390429 73 1 0 0.673927 5.911086 2.983214 74 6 0 -3.628225 -4.362536 2.534557 75 8 0 -4.824035 -4.088254 2.626459 76 6 0 -3.061588 -5.716568 2.914863 77 1 0 -3.729288 -6.496675 2.541958 78 1 0 -2.052498 -5.885770 2.530016 79 1 0 -3.033445 -5.797324 4.007984 80 7 0 -3.703619 -2.725478 -0.424403 81 1 0 -3.087794 -3.516871 -0.297793 82 1 0 -4.240117 -2.662427 -1.279559 83 6 0 -7.839189 1.075306 0.586179 84 8 0 -8.722874 1.905189 0.363468 85 6 0 -7.224503 0.895890 1.963327 86 1 0 -7.935179 0.356173 2.600350 87 1 0 -6.285072 0.338885 1.936364 88 1 0 -7.063253 1.880686 2.410249 89 7 0 -9.078337 -1.653011 -1.362131 90 1 0 -8.810217 -1.564073 -0.392851 91 1 0 -9.703269 -2.399077 -1.635544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0673500 0.0276405 0.0241552 Leave Link 202 at Sun Jan 5 00:58:51 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7593.5758955868 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6821 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.22D-10 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 485 GePol: Fraction of low-weight points (<1% of avg) = 7.11% GePol: Cavity surface area = 861.026 Ang**2 GePol: Cavity volume = 971.690 Ang**3 Leave Link 301 at Sun Jan 5 00:58:51 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 27172 LenP2D= 83262. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 00:58:52 2025, MaxMem= 4026531840 cpu: 21.8 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 00:58:52 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.041994 0.026922 -0.085196 Rot= 0.999999 0.000367 -0.000955 -0.001300 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39244941397 Leave Link 401 at Sun Jan 5 00:58:55 2025, MaxMem= 4026531840 cpu: 67.7 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139578123. Iteration 1 A*A^-1 deviation from unit magnitude is 1.85D-14 for 275. Iteration 1 A*A^-1 deviation from orthogonality is 4.86D-15 for 5944 2274. Iteration 1 A^-1*A deviation from unit magnitude is 1.81D-14 for 275. Iteration 1 A^-1*A deviation from orthogonality is 4.27D-15 for 4843 1396. E= -3298.52824017053 DIIS: error= 7.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.52824017053 IErMin= 1 ErrMin= 7.16D-03 ErrMax= 7.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-02 BMatP= 8.79D-02 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.755 Goal= None Shift= 0.000 GapD= 0.755 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.92D-04 MaxDP=3.82D-02 OVMax= 5.97D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.92D-04 CP: 9.98D-01 E= -3298.68622327057 Delta-E= -0.157983100038 Rises=F Damp=F DIIS: error= 9.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68622327057 IErMin= 2 ErrMin= 9.38D-04 ErrMax= 9.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 8.79D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.38D-03 Coeff-Com: -0.646D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.640D-01 0.106D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=8.40D-03 DE=-1.58D-01 OVMax= 1.45D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.76D-05 CP: 9.98D-01 1.08D+00 E= -3298.68730524477 Delta-E= -0.001081974202 Rises=F Damp=F DIIS: error= 1.37D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68730524477 IErMin= 2 ErrMin= 9.38D-04 ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 1.22D-03 IDIUse=3 WtCom= 2.13D-01 WtEn= 7.87D-01 Coeff-Com: -0.436D-01 0.601D+00 0.443D+00 Coeff-En: 0.000D+00 0.124D+00 0.876D+00 Coeff: -0.927D-02 0.225D+00 0.784D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.09D-05 MaxDP=1.49D-02 DE=-1.08D-03 OVMax= 1.87D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 6.04D-05 CP: 9.98D-01 1.11D+00 2.41D-01 E= -3298.68661710903 Delta-E= 0.000688135744 Rises=F Damp=F DIIS: error= 1.97D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -3298.68730524477 IErMin= 2 ErrMin= 9.38D-04 ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-03 BMatP= 1.22D-03 IDIUse=3 WtCom= 1.84D-01 WtEn= 8.16D-01 Coeff-Com: -0.130D-01 0.158D+00 0.522D+00 0.334D+00 Coeff-En: 0.000D+00 0.000D+00 0.593D+00 0.407D+00 Coeff: -0.240D-02 0.290D-01 0.580D+00 0.393D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.90D-05 MaxDP=8.64D-03 DE= 6.88D-04 OVMax= 1.15D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.57D-05 CP: 9.98D-01 1.10D+00 5.99D-01 4.35D-01 E= -3298.68839619013 Delta-E= -0.001779081100 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68839619013 IErMin= 5 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-05 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.228D-02 0.167D-01 0.303D+00 0.205D+00 0.478D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.228D-02 0.167D-01 0.303D+00 0.205D+00 0.478D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.17D-06 MaxDP=1.38D-03 DE=-1.78D-03 OVMax= 1.02D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.79D-06 CP: 9.98D-01 1.10D+00 6.50D-01 4.45D-01 6.42D-01 E= -3298.68842701664 Delta-E= -0.000030826515 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68842701664 IErMin= 6 ErrMin= 3.75D-05 ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 3.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-03-0.140D-01 0.762D-01 0.546D-01 0.229D+00 0.653D+00 Coeff: 0.583D-03-0.140D-01 0.762D-01 0.546D-01 0.229D+00 0.653D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=1.85D-04 DE=-3.08D-05 OVMax= 2.63D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 9.98D-01 1.10D+00 6.58D-01 4.52D-01 6.58D-01 CP: 7.45D-01 E= -3298.68842810089 Delta-E= -0.000001084247 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68842810089 IErMin= 7 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-03-0.854D-02 0.178D-01 0.137D-01 0.843D-01 0.339D+00 Coeff-Com: 0.553D+00 Coeff: 0.469D-03-0.854D-02 0.178D-01 0.137D-01 0.843D-01 0.339D+00 Coeff: 0.553D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.27D-07 MaxDP=9.65D-05 DE=-1.08D-06 OVMax= 7.13D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.73D-07 CP: 9.98D-01 1.10D+00 6.58D-01 4.54D-01 6.72D-01 CP: 7.69D-01 7.41D-01 E= -3298.68842822428 Delta-E= -0.000000123393 Rises=F Damp=F DIIS: error= 7.75D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68842822428 IErMin= 8 ErrMin= 7.75D-06 ErrMax= 7.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03-0.286D-02 0.198D-03 0.710D-03 0.173D-01 0.102D+00 Coeff-Com: 0.312D+00 0.570D+00 Coeff: 0.183D-03-0.286D-02 0.198D-03 0.710D-03 0.173D-01 0.102D+00 Coeff: 0.312D+00 0.570D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=3.10D-05 DE=-1.23D-07 OVMax= 5.81D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 9.98D-01 1.10D+00 6.58D-01 4.54D-01 6.76D-01 CP: 7.84D-01 8.16D-01 7.82D-01 E= -3298.68842824048 Delta-E= -0.000000016202 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68842824048 IErMin= 9 ErrMin= 3.09D-06 ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-09 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-04-0.203D-03-0.320D-02-0.213D-02-0.477D-02 0.260D-03 Coeff-Com: 0.943D-01 0.354D+00 0.562D+00 Coeff: 0.289D-04-0.203D-03-0.320D-02-0.213D-02-0.477D-02 0.260D-03 Coeff: 0.943D-01 0.354D+00 0.562D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=9.71D-08 MaxDP=1.43D-05 DE=-1.62D-08 OVMax= 1.57D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.57D-08 CP: 9.98D-01 1.10D+00 6.58D-01 4.55D-01 6.76D-01 CP: 7.93D-01 8.38D-01 8.32D-01 6.53D-01 E= -3298.68842824397 Delta-E= -0.000000003487 Rises=F Damp=F DIIS: error= 5.49D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68842824397 IErMin=10 ErrMin= 5.49D-07 ErrMax= 5.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 4.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-05 0.221D-03-0.141D-02-0.101D-02-0.391D-02-0.111D-01 Coeff-Com: 0.617D-02 0.875D-01 0.239D+00 0.685D+00 Coeff: -0.693D-05 0.221D-03-0.141D-02-0.101D-02-0.391D-02-0.111D-01 Coeff: 0.617D-02 0.875D-01 0.239D+00 0.685D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=2.67D-06 DE=-3.49D-09 OVMax= 3.59D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 9.98D-01 1.10D+00 6.58D-01 4.55D-01 6.76D-01 CP: 7.92D-01 8.46D-01 8.58D-01 7.06D-01 7.25D-01 E= -3298.68842824432 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.68842824432 IErMin=11 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-05 0.121D-03-0.548D-03-0.399D-03-0.173D-02-0.560D-02 Coeff-Com: -0.195D-02 0.251D-01 0.900D-01 0.352D+00 0.543D+00 Coeff: -0.492D-05 0.121D-03-0.548D-03-0.399D-03-0.173D-02-0.560D-02 Coeff: -0.195D-02 0.251D-01 0.900D-01 0.352D+00 0.543D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.62D-09 MaxDP=8.02D-07 DE=-3.49D-10 OVMax= 1.04D-06 Error on total polarization charges = 0.01307 SCF Done: E(RB3LYP) = -3298.68842824 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0283 KE= 3.207779987717D+03 PE=-2.295609622189D+04 EE= 8.856051910342D+03 Leave Link 502 at Sun Jan 5 01:00:17 2025, MaxMem= 4026531840 cpu: 1859.6 elap: 82.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:00:17 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= 42778 NPrTT= 267116 LenC2= 27172 LenP2D= 83262. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 304 Leave Link 701 at Sun Jan 5 01:00:20 2025, MaxMem= 4026531840 cpu: 71.3 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:00:20 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:00:33 2025, MaxMem= 4026531840 cpu: 306.2 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.59302080D+00-8.67578357D+00-1.03107352D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000861770 -0.000593215 -0.000156369 2 6 -0.001284486 -0.000517552 -0.000110433 3 6 -0.001714232 0.000739769 0.002152234 4 8 -0.001653726 0.001102601 0.002066417 5 6 0.001540792 -0.000524940 0.000110840 6 16 -0.000594620 0.000815365 -0.000647201 7 1 -0.000455179 0.000106058 0.000000630 8 1 0.000484331 0.000116956 0.000594630 9 1 -0.000145315 -0.000086455 -0.000203241 10 1 -0.000134323 0.000290622 -0.000111002 11 7 -0.000614590 -0.001109869 -0.000210446 12 6 0.001820800 0.001112235 0.000785089 13 6 -0.001165572 -0.000064217 0.000401175 14 8 0.000455134 0.000359124 0.001040211 15 6 0.000489412 -0.001132639 -0.000247642 16 16 -0.002585232 -0.000891678 -0.001824631 17 1 0.000488607 0.000764554 -0.000067390 18 1 -0.000089396 0.000164459 -0.000016926 19 1 -0.000266999 -0.000075486 0.000122551 20 1 0.000365658 -0.000251188 -0.000231005 21 7 -0.000140618 -0.000168175 -0.000569202 22 6 -0.000180781 -0.000355946 -0.000115669 23 6 0.001083461 0.000391582 -0.000122882 24 8 -0.000874125 0.000289302 -0.000160332 25 6 -0.000151535 -0.000090131 -0.000279115 26 6 0.000208067 0.000271356 0.000115701 27 7 -0.000159302 -0.000059596 -0.000115460 28 6 -0.000717432 0.000048925 -0.000711961 29 6 -0.000380778 -0.000427691 -0.000477719 30 7 0.000580690 0.000459934 0.001144120 31 1 0.000082065 -0.000337107 0.000007713 32 1 0.000186035 0.000215594 0.000328289 33 1 -0.000173448 0.000229388 0.000077453 34 1 -0.000038218 -0.000109082 0.000157702 35 1 0.000099301 -0.000383090 0.000004624 36 1 -0.000036222 0.000017126 0.000024694 37 1 0.000177606 0.000109068 -0.000004559 38 7 -0.000728294 -0.000885758 0.000176914 39 6 0.000141997 0.000664976 -0.000526802 40 6 0.000042443 0.000422926 -0.000067032 41 8 0.000005039 -0.000274441 -0.000195834 42 6 -0.000029462 -0.000059372 0.000335324 43 6 0.000393336 -0.000176265 0.000060729 44 7 -0.000316702 0.000147312 0.000162535 45 6 -0.000337731 -0.000004178 0.000184115 46 6 -0.000097311 0.000315843 0.000195600 47 7 -0.001057045 0.000561855 -0.001603900 48 1 0.000205608 0.000054644 0.000262209 49 1 0.000078837 -0.000003987 0.000196401 50 1 0.000194910 0.000116899 -0.000071280 51 1 -0.000001953 -0.000010503 -0.000210615 52 1 -0.000100936 -0.000350414 -0.000042561 53 1 -0.000135360 0.000192357 0.000147868 54 1 -0.000170132 0.000048514 0.000055690 55 30 0.002875247 -0.001453336 0.001691118 56 6 -0.000626847 0.000153402 0.000450552 57 8 0.000305515 -0.000304215 -0.000171678 58 6 -0.000355967 -0.000088866 0.000054311 59 1 0.000317591 0.000007912 -0.000052715 60 1 0.000014008 0.000045032 -0.000182701 61 1 0.000066514 0.000001905 -0.000249268 62 7 0.000046242 0.000076578 -0.000895569 63 1 -0.000014139 -0.000097770 -0.000347543 64 1 0.000225207 0.000021273 -0.000019781 65 6 0.000494876 0.000440698 -0.001164000 66 8 0.000479187 -0.000641563 -0.000056142 67 6 0.000125195 0.000108010 0.000096965 68 1 0.000037906 0.000031570 -0.000002036 69 1 0.000021012 -0.000020028 0.000069395 70 1 -0.000011601 0.000009497 0.000110446 71 7 0.000769146 0.000477816 -0.001303668 72 1 0.000802013 -0.000294422 -0.000554806 73 1 0.000131926 -0.000079900 -0.000220802 74 6 0.000763495 0.000815430 0.001689009 75 8 -0.000097820 -0.000319245 -0.000669930 76 6 -0.000232217 -0.000004405 0.000107282 77 1 0.000008639 -0.000457813 -0.000159759 78 1 -0.000052647 -0.000015884 -0.000202642 79 1 -0.000160367 0.000267479 -0.000317013 80 7 0.000102938 -0.000365670 0.000442223 81 1 0.000045691 -0.000049571 -0.000060293 82 1 -0.000047785 0.000024824 0.000065000 83 6 0.002209440 0.002377681 -0.000802489 84 8 -0.000602229 -0.001003492 0.000483600 85 6 -0.000917180 -0.001004419 0.000035748 86 1 -0.000002705 0.000134897 0.000352256 87 1 -0.000148134 0.000221395 0.000006809 88 1 -0.000024635 0.000043333 -0.000168990 89 7 -0.000152716 -0.000321315 0.000208588 90 1 0.000145873 0.000004825 -0.000000790 91 1 0.000004484 0.000071991 -0.000070935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002875247 RMS 0.000619559 Leave Link 716 at Sun Jan 5 01:00:33 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022212776 RMS 0.002024302 Search for a local minimum. Step number 70 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20243D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 50 51 52 53 54 55 58 60 61 62 63 64 65 56 67 68 66 70 69 DE= 8.12D-04 DEPred=-2.73D-04 R=-2.97D+00 Trust test=-2.97D+00 RLast= 7.51D-01 DXMaxT set to 1.17D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 ITU= -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 ITU= 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00045 0.00152 0.00166 0.00247 Eigenvalues --- 0.00321 0.00411 0.00420 0.00456 0.00466 Eigenvalues --- 0.00497 0.00532 0.00573 0.00651 0.00668 Eigenvalues --- 0.00681 0.00718 0.00782 0.00901 0.00911 Eigenvalues --- 0.01036 0.01206 0.01319 0.01367 0.01379 Eigenvalues --- 0.01425 0.01443 0.01487 0.01505 0.01581 Eigenvalues --- 0.01655 0.01856 0.01886 0.01910 0.02084 Eigenvalues --- 0.02100 0.02124 0.02140 0.02184 0.02203 Eigenvalues --- 0.02268 0.02285 0.02359 0.02367 0.02398 Eigenvalues --- 0.02424 0.02478 0.02486 0.02516 0.02542 Eigenvalues --- 0.02566 0.02669 0.02785 0.02951 0.03031 Eigenvalues --- 0.03326 0.03422 0.03496 0.03720 0.04031 Eigenvalues --- 0.04149 0.04207 0.04440 0.04648 0.04715 Eigenvalues --- 0.04807 0.04916 0.05247 0.05356 0.05374 Eigenvalues --- 0.05484 0.05741 0.05888 0.05970 0.05989 Eigenvalues --- 0.06221 0.06349 0.06491 0.06535 0.06831 Eigenvalues --- 0.06934 0.06973 0.07017 0.07132 0.07273 Eigenvalues --- 0.07520 0.07580 0.07619 0.07657 0.07829 Eigenvalues --- 0.08569 0.09439 0.09591 0.09734 0.10663 Eigenvalues --- 0.11229 0.11398 0.11721 0.11821 0.12540 Eigenvalues --- 0.13069 0.13370 0.13900 0.14405 0.14524 Eigenvalues --- 0.14933 0.14990 0.15464 0.15650 0.15722 Eigenvalues --- 0.15851 0.15906 0.15918 0.15942 0.15970 Eigenvalues --- 0.15978 0.15987 0.15992 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16010 Eigenvalues --- 0.16019 0.16025 0.16030 0.16050 0.16065 Eigenvalues --- 0.16098 0.16152 0.16214 0.16352 0.16539 Eigenvalues --- 0.16685 0.17065 0.17555 0.17739 0.18224 Eigenvalues --- 0.18451 0.19200 0.19652 0.20191 0.21159 Eigenvalues --- 0.21361 0.21637 0.22025 0.22156 0.22311 Eigenvalues --- 0.22465 0.22839 0.22894 0.23271 0.23485 Eigenvalues --- 0.23750 0.23803 0.24060 0.24545 0.24706 Eigenvalues --- 0.24867 0.24958 0.25026 0.25075 0.25121 Eigenvalues --- 0.25187 0.25312 0.25392 0.25456 0.25631 Eigenvalues --- 0.26076 0.26216 0.26767 0.28185 0.28794 Eigenvalues --- 0.28919 0.29042 0.29329 0.29559 0.29683 Eigenvalues --- 0.30662 0.31129 0.31513 0.31527 0.31564 Eigenvalues --- 0.31822 0.31955 0.32107 0.33280 0.33399 Eigenvalues --- 0.33642 0.34387 0.34568 0.34729 0.34788 Eigenvalues --- 0.34804 0.34812 0.34812 0.34813 0.34814 Eigenvalues --- 0.34817 0.34834 0.34849 0.34994 0.35398 Eigenvalues --- 0.35700 0.35863 0.35934 0.35980 0.36007 Eigenvalues --- 0.36029 0.36035 0.36093 0.36101 0.36110 Eigenvalues --- 0.36113 0.36140 0.36159 0.36264 0.36434 Eigenvalues --- 0.36517 0.37862 0.39939 0.43366 0.43696 Eigenvalues --- 0.45011 0.45887 0.45967 0.45970 0.45974 Eigenvalues --- 0.45980 0.46015 0.46035 0.46664 0.47365 Eigenvalues --- 0.48076 0.48665 0.51154 0.51258 0.51348 Eigenvalues --- 0.51393 0.51476 0.52550 0.53629 0.54053 Eigenvalues --- 0.54254 0.54743 0.54969 0.55253 0.56062 Eigenvalues --- 0.56332 0.57179 0.57587 0.58352 0.61837 Eigenvalues --- 0.74141 0.91233 0.91512 0.92043 0.93382 Eigenvalues --- 0.96495 0.97254 0.97846 1.00553 1.41517 Eigenvalues --- 2.34204 3.46506 RFO step: Lambda=-1.47045117D-04 EMin= 5.36984016D-05 Quartic linear search produced a step of -0.82365. Iteration 1 RMS(Cart)= 0.28316195 RMS(Int)= 0.01174777 Iteration 2 RMS(Cart)= 0.07821655 RMS(Int)= 0.00079503 Iteration 3 RMS(Cart)= 0.00262448 RMS(Int)= 0.00004375 Iteration 4 RMS(Cart)= 0.00000196 RMS(Int)= 0.00004374 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004374 ITry= 1 IFail=0 DXMaxC= 1.47D+00 DCOld= 1.00D+10 DXMaxT= 1.17D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75378 0.00000 0.00109 -0.00202 -0.00093 2.75284 R2 1.91180 0.00003 -0.00029 0.00032 0.00004 1.91184 R3 2.57452 -0.00006 0.00079 -0.00303 -0.00224 2.57227 R4 2.89089 0.00252 0.00310 0.00090 0.00400 2.89490 R5 2.92642 -0.00358 -0.00523 0.00001 -0.00521 2.92121 R6 2.06546 -0.00049 -0.00098 0.00003 -0.00095 2.06451 R7 2.35081 0.00243 0.00113 -0.00027 0.00086 2.35167 R8 2.53066 0.00108 -0.00034 0.00133 0.00100 2.53165 R9 3.49615 -0.00032 0.00192 0.00127 0.00319 3.49934 R10 2.06699 0.00000 -0.00014 0.00005 -0.00008 2.06691 R11 2.06566 0.00004 0.00043 0.00006 0.00049 2.06615 R12 4.43056 -0.00384 -0.01003 -0.00480 -0.01484 4.41572 R13 2.76245 0.00078 -0.00030 0.00336 0.00305 2.76550 R14 1.92137 0.00015 0.00060 0.00072 0.00132 1.92269 R15 2.57346 -0.00035 -0.00140 -0.00123 -0.00263 2.57083 R16 2.91671 -0.00031 0.00058 0.00097 0.00155 2.91826 R17 2.90686 0.00108 0.00510 0.00292 0.00802 2.91488 R18 2.06017 0.00014 0.00016 0.00132 0.00149 2.06166 R19 2.32556 0.00069 0.00144 -0.00018 0.00126 2.32682 R20 2.56280 0.00188 -0.00032 -0.00027 -0.00059 2.56221 R21 3.49058 0.00297 0.00631 0.00331 0.00961 3.50019 R22 2.06873 0.00000 0.00000 0.00055 0.00055 2.06928 R23 2.06431 0.00050 -0.00068 -0.00043 -0.00111 2.06320 R24 4.40380 -0.00316 0.00113 0.00410 0.00523 4.40903 R25 2.74862 0.00024 0.00013 0.00223 0.00236 2.75097 R26 1.91166 0.00016 0.00017 -0.00031 -0.00015 1.91151 R27 2.58809 -0.00021 -0.00032 -0.00202 -0.00235 2.58574 R28 2.91230 -0.00029 -0.00072 0.00288 0.00216 2.91446 R29 2.93762 -0.00039 -0.00079 -0.00066 -0.00145 2.93617 R30 2.06742 0.00020 0.00032 -0.00137 -0.00105 2.06637 R31 2.33738 0.00080 0.00055 0.00186 0.00241 2.33979 R32 2.53989 -0.00007 -0.00019 0.00175 0.00156 2.54145 R33 2.82316 0.00009 0.00038 -0.00144 -0.00106 2.82210 R34 2.07344 -0.00005 -0.00003 -0.00053 -0.00056 2.07288 R35 2.07009 -0.00011 -0.00029 0.00018 -0.00011 2.06998 R36 2.61801 -0.00043 -0.00050 0.00107 0.00057 2.61858 R37 2.59206 0.00027 0.00034 -0.00077 -0.00043 2.59163 R38 2.55303 -0.00005 -0.00018 0.00057 0.00039 2.55341 R39 1.91255 0.00008 0.00031 -0.00049 -0.00018 1.91237 R40 2.61156 0.00017 0.00047 -0.00076 -0.00029 2.61127 R41 2.04139 -0.00004 -0.00013 0.00012 -0.00001 2.04138 R42 2.50612 -0.00029 -0.00043 -0.00018 -0.00061 2.50550 R43 2.04028 0.00001 0.00005 -0.00017 -0.00012 2.04016 R44 4.02190 0.00014 0.00717 -0.00970 -0.00253 4.01937 R45 2.74239 0.00033 0.00116 0.00134 0.00250 2.74489 R46 1.92769 0.00020 0.00092 -0.00262 -0.00171 1.92598 R47 2.58864 0.00020 0.00053 -0.00227 -0.00174 2.58691 R48 2.91750 0.00010 -0.00006 0.00033 0.00028 2.91778 R49 2.93203 -0.00034 -0.00165 0.00204 0.00040 2.93243 R50 2.06970 -0.00006 -0.00003 -0.00064 -0.00067 2.06903 R51 2.32803 0.00020 0.00012 0.00023 0.00035 2.32838 R52 2.54998 0.00026 0.00064 0.00050 0.00114 2.55112 R53 2.82580 -0.00063 -0.00155 -0.00040 -0.00195 2.82385 R54 2.07128 0.00001 -0.00006 -0.00038 -0.00044 2.07084 R55 2.06525 0.00020 0.00053 0.00020 0.00073 2.06598 R56 2.61825 -0.00012 -0.00032 0.00018 -0.00014 2.61812 R57 2.59367 -0.00070 -0.00128 -0.00021 -0.00149 2.59217 R58 2.55273 0.00033 0.00097 0.00054 0.00150 2.55423 R59 1.91280 0.00001 -0.00012 0.00004 -0.00008 1.91272 R60 2.61321 -0.00048 -0.00054 -0.00058 -0.00112 2.61210 R61 2.03946 -0.00009 -0.00034 0.00113 0.00079 2.04025 R62 2.50796 0.00031 -0.00004 -0.00053 -0.00057 2.50739 R63 2.04005 0.00001 0.00002 0.00006 0.00008 2.04013 R64 3.98238 0.00102 0.01836 0.01002 0.02838 4.01076 R65 2.32959 0.00030 -0.00003 -0.00006 -0.00009 2.32950 R66 2.87126 -0.00024 -0.00080 -0.00149 -0.00229 2.86898 R67 2.06523 0.00029 0.00146 0.00097 0.00243 2.06767 R68 2.06641 -0.00006 -0.00037 0.00025 -0.00012 2.06629 R69 2.07133 -0.00015 -0.00101 -0.00135 -0.00235 2.06897 R70 1.90829 0.00035 0.00038 0.00053 0.00091 1.90920 R71 1.91403 -0.00005 0.00003 -0.00032 -0.00029 1.91374 R72 2.33167 -0.00061 0.00037 -0.00031 0.00006 2.33173 R73 2.87310 0.00007 0.00060 -0.00127 -0.00067 2.87243 R74 2.06782 0.00003 0.00029 0.00034 0.00063 2.06845 R75 2.06634 -0.00001 -0.00006 0.00058 0.00052 2.06686 R76 2.07008 -0.00005 -0.00026 -0.00068 -0.00095 2.06913 R77 1.92039 0.00082 0.00150 -0.00141 0.00009 1.92048 R78 1.91155 -0.00006 -0.00017 0.00053 0.00036 1.91191 R79 2.32493 -0.00003 0.00007 0.00080 0.00087 2.32580 R80 2.86536 -0.00011 0.00003 -0.00159 -0.00157 2.86379 R81 2.06443 0.00037 0.00217 0.00093 0.00309 2.06752 R82 2.06577 0.00003 -0.00025 0.00082 0.00057 2.06634 R83 2.07201 -0.00034 -0.00188 -0.00139 -0.00327 2.06874 R84 1.91000 0.00006 -0.00011 0.00006 -0.00004 1.90996 R85 1.91143 -0.00003 0.00002 -0.00056 -0.00054 1.91088 R86 2.32920 -0.00033 -0.00018 -0.00181 -0.00199 2.32721 R87 2.87000 -0.00017 -0.00044 -0.00179 -0.00222 2.86778 R88 2.07195 0.00014 -0.00022 0.00045 0.00023 2.07218 R89 2.06449 -0.00024 -0.00017 -0.00140 -0.00157 2.06291 R90 2.06626 -0.00004 0.00041 -0.00021 0.00020 2.06646 R91 1.90788 0.00004 0.00005 0.00027 0.00032 1.90819 R92 1.91032 -0.00004 -0.00008 -0.00012 -0.00020 1.91012 A1 2.04182 -0.00041 0.00191 0.00301 0.00478 2.04660 A2 2.14249 -0.00003 -0.00086 -0.00130 -0.00230 2.14019 A3 2.09638 0.00044 -0.00060 -0.00008 -0.00082 2.09556 A4 1.86425 0.00209 0.00331 -0.00390 -0.00059 1.86366 A5 1.93790 0.00069 0.00205 -0.00092 0.00115 1.93906 A6 1.87681 -0.00135 -0.00739 -0.00235 -0.00975 1.86706 A7 1.93893 -0.00476 0.00420 0.00317 0.00738 1.94631 A8 1.94112 0.00139 -0.00261 0.00011 -0.00254 1.93858 A9 1.90388 0.00205 0.00007 0.00352 0.00358 1.90747 A10 2.09071 0.00091 0.00307 0.00115 0.00414 2.09485 A11 2.05141 -0.00115 -0.00245 -0.00180 -0.00432 2.04709 A12 2.14096 0.00025 -0.00084 0.00047 -0.00045 2.14052 A13 1.97169 0.00150 -0.00748 0.00219 -0.00528 1.96641 A14 1.86466 0.00404 0.00394 0.00176 0.00569 1.87035 A15 1.90202 -0.00468 0.00192 0.00170 0.00363 1.90565 A16 1.91015 -0.00084 0.00169 -0.00100 0.00069 1.91084 A17 1.93160 -0.00017 -0.00191 -0.00309 -0.00499 1.92661 A18 1.88045 0.00025 0.00244 -0.00156 0.00087 1.88132 A19 1.82827 -0.01924 -0.00073 -0.00629 -0.00702 1.82126 A20 2.04401 0.00037 -0.00038 0.00400 0.00363 2.04765 A21 2.14736 0.00097 0.00320 -0.00250 0.00071 2.14808 A22 2.09034 -0.00133 -0.00247 -0.00184 -0.00430 2.08605 A23 1.94800 -0.00083 -0.00248 0.00140 -0.00108 1.94692 A24 1.90412 -0.00171 -0.00428 0.00520 0.00091 1.90504 A25 1.86306 0.00063 0.00027 0.00257 0.00284 1.86590 A26 1.98150 0.00083 0.00458 -0.00709 -0.00250 1.97899 A27 1.83818 0.00053 0.00111 0.00131 0.00242 1.84060 A28 1.92458 0.00066 0.00081 -0.00311 -0.00228 1.92230 A29 2.11320 0.00206 0.00071 0.00163 0.00235 2.11554 A30 2.02716 -0.00314 -0.00278 -0.00144 -0.00422 2.02294 A31 2.14281 0.00108 0.00208 -0.00019 0.00189 2.14470 A32 1.97660 0.01212 0.01480 -0.01067 0.00412 1.98072 A33 1.87808 -0.00074 -0.00384 0.00468 0.00085 1.87893 A34 1.91368 -0.00519 -0.00362 0.00170 -0.00191 1.91176 A35 1.91456 -0.00456 -0.00411 0.00203 -0.00208 1.91248 A36 1.90447 -0.00323 -0.00423 0.00282 -0.00141 1.90306 A37 1.87362 0.00112 0.00031 -0.00005 0.00028 1.87390 A38 1.80130 -0.02221 -0.03213 0.01061 -0.02152 1.77978 A39 2.07051 0.00043 0.00281 -0.00043 0.00239 2.07290 A40 2.10670 -0.00033 -0.00131 0.00234 0.00104 2.10774 A41 2.08257 -0.00010 -0.00018 -0.00250 -0.00268 2.07990 A42 1.96946 -0.00029 0.00033 0.00326 0.00358 1.97305 A43 1.89609 0.00021 0.00186 0.00115 0.00301 1.89910 A44 1.90213 -0.00002 -0.00160 -0.00039 -0.00198 1.90015 A45 1.94715 0.00004 0.00006 0.00023 0.00028 1.94743 A46 1.82979 0.00030 0.00074 -0.00133 -0.00059 1.82920 A47 1.91788 -0.00025 -0.00160 -0.00323 -0.00483 1.91305 A48 2.08893 0.00078 0.00050 0.00591 0.00641 2.09535 A49 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D91 3.14077 0.00014 0.00719 0.00270 0.00989 -3.13252 D92 -1.12482 0.00007 0.00797 0.00573 0.01371 -1.11111 D93 -1.03134 0.00031 0.01248 0.01102 0.02350 -1.00783 D94 1.11906 -0.00010 0.00723 0.00618 0.01341 1.13246 D95 3.13665 -0.00016 0.00801 0.00921 0.01722 -3.12932 D96 0.16245 -0.00019 -0.00893 0.00107 -0.00787 0.15458 D97 3.12687 -0.00020 0.00056 0.00313 0.00368 3.13054 D98 -3.04085 0.00015 -0.00120 -0.01385 -0.01504 -3.05589 D99 -0.07643 0.00013 0.00829 -0.01179 -0.00350 -0.07993 D100 1.22909 -0.00011 -0.00568 -0.00792 -0.01359 1.21550 D101 -1.88726 -0.00029 -0.01198 -0.01439 -0.02637 -1.91363 D102 -0.89173 0.00011 -0.00129 -0.00452 -0.00582 -0.89755 D103 2.27510 -0.00007 -0.00759 -0.01099 -0.01860 2.25651 D104 -2.92752 0.00019 -0.00136 -0.00531 -0.00666 -2.93418 D105 0.23932 0.00001 -0.00766 -0.01177 -0.01944 0.21988 D106 -3.10977 -0.00050 -0.00709 -0.00153 -0.00863 -3.11840 D107 0.03972 -0.00021 -0.00326 -0.00398 -0.00727 0.03245 D108 0.01209 -0.00034 -0.00213 0.00346 0.00135 0.01345 D109 -3.12160 -0.00005 0.00170 0.00101 0.00272 -3.11888 D110 3.10278 0.00068 0.00984 0.00251 0.01234 3.11511 D111 -0.02426 0.00007 0.00436 0.00239 0.00671 -0.01755 D112 -0.01725 0.00054 0.00450 -0.00305 0.00143 -0.01582 D113 3.13889 -0.00007 -0.00098 -0.00317 -0.00420 3.13470 D114 -0.00255 0.00001 -0.00108 -0.00269 -0.00377 -0.00632 D115 3.13895 0.00031 0.00252 0.00004 0.00251 3.14146 D116 3.13130 -0.00028 -0.00485 -0.00030 -0.00513 3.12617 D117 -0.01039 0.00002 -0.00125 0.00244 0.00115 -0.00923 D118 0.01606 -0.00055 -0.00522 0.00152 -0.00369 0.01238 D119 -2.94998 -0.00060 0.00065 0.00129 0.00178 -2.94820 D120 -3.13887 0.00001 -0.00020 0.00165 0.00148 -3.13739 D121 0.17827 -0.00004 0.00567 0.00141 0.00695 0.18522 D122 -0.00812 0.00032 0.00381 0.00074 0.00454 -0.00358 D123 2.96406 0.00032 -0.00273 -0.00509 -0.00796 2.95610 D124 3.13356 0.00001 0.00013 -0.00205 -0.00190 3.13167 D125 -0.17744 0.00001 -0.00641 -0.00788 -0.01440 -0.19183 D126 -0.72146 -0.00512 -0.01926 0.06219 0.04289 -0.67857 D127 -3.10703 0.00475 -0.01644 0.04511 0.02865 -3.07838 D128 1.17610 0.00072 -0.01862 0.04601 0.02739 1.20349 D129 2.62647 -0.00515 -0.01188 0.06514 0.05327 2.67973 D130 0.24090 0.00472 -0.00905 0.04807 0.03903 0.27992 D131 -1.75916 0.00069 -0.01123 0.04896 0.03777 -1.72139 D132 1.51048 -0.00000 -0.01147 0.02481 0.01334 1.52382 D133 -0.66284 0.00018 -0.01155 0.02649 0.01494 -0.64790 D134 -2.74475 0.00005 -0.01101 0.02271 0.01172 -2.73303 D135 -1.91122 -0.00006 -0.02306 0.02635 0.00328 -1.90793 D136 2.19865 0.00012 -0.02314 0.02803 0.00488 2.20353 D137 0.11673 -0.00001 -0.02259 0.02424 0.00166 0.11840 D138 0.11198 0.00042 0.01470 -0.01041 0.00428 0.11626 D139 -3.04136 -0.00050 -0.00045 0.00447 0.00403 -3.03733 D140 2.97340 0.00044 0.00329 -0.00836 -0.00508 2.96832 D141 -0.17994 -0.00048 -0.01186 0.00652 -0.00533 -0.18526 D142 -3.03920 -0.00018 0.00903 -0.01592 -0.00690 -3.04611 D143 0.11864 -0.00030 0.00794 -0.02070 -0.01276 0.10587 D144 -0.84055 0.00020 0.00887 -0.01079 -0.00191 -0.84247 D145 2.31729 0.00008 0.00778 -0.01556 -0.00777 2.30952 D146 1.20894 0.00013 0.01115 -0.01132 -0.00018 1.20876 D147 -1.91641 0.00000 0.01006 -0.01610 -0.00604 -1.92244 D148 -1.05308 0.00019 0.00872 0.00862 0.01733 -1.03575 D149 1.06121 0.00007 0.00582 0.01194 0.01776 1.07896 D150 3.07286 0.00015 0.00630 0.01136 0.01765 3.09051 D151 3.00437 0.00018 0.00950 0.00958 0.01909 3.02346 D152 -1.16452 0.00006 0.00661 0.01290 0.01951 -1.14501 D153 0.84713 0.00014 0.00709 0.01232 0.01941 0.86654 D154 0.99697 0.00013 0.00627 0.01023 0.01651 1.01348 D155 3.11126 0.00001 0.00338 0.01355 0.01693 3.12819 D156 -1.16028 0.00009 0.00386 0.01296 0.01683 -1.14345 D157 -0.00118 -0.00003 -0.00530 0.01059 0.00529 0.00411 D158 3.10145 0.00005 0.00042 0.00624 0.00667 3.10812 D159 -3.12590 -0.00016 -0.00646 0.00567 -0.00079 -3.12668 D160 -0.02327 -0.00008 -0.00073 0.00133 0.00059 -0.02268 D161 -1.58511 0.00040 0.02611 0.04048 0.06660 -1.51851 D162 1.52185 0.00038 0.02443 0.05361 0.07804 1.59989 D163 2.58393 0.00011 0.02661 0.03589 0.06251 2.64644 D164 -0.59229 0.00009 0.02493 0.04903 0.07395 -0.51834 D165 0.53857 0.00025 0.02841 0.03862 0.06704 0.60560 D166 -2.63766 0.00023 0.02673 0.05176 0.07848 -2.55918 D167 3.11425 0.00011 0.00151 0.00610 0.00760 3.12185 D168 -0.03258 0.00005 -0.00375 0.00465 0.00089 -0.03169 D169 -0.00031 0.00014 0.00286 -0.00421 -0.00134 -0.00165 D170 3.13606 0.00007 -0.00240 -0.00566 -0.00806 3.12800 D171 -3.10897 -0.00032 -0.00318 -0.00793 -0.01111 -3.12008 D172 0.01756 -0.00006 -0.00590 -0.00270 -0.00862 0.00893 D173 0.00303 -0.00034 -0.00459 0.00325 -0.00135 0.00168 D174 3.12956 -0.00007 -0.00732 0.00848 0.00114 3.13070 D175 -0.00264 0.00012 -0.00006 0.00376 0.00369 0.00105 D176 3.13290 -0.00004 0.00179 -0.00153 0.00022 3.13312 D177 -3.13910 0.00019 0.00515 0.00520 0.01037 -3.12873 D178 -0.00355 0.00003 0.00700 -0.00010 0.00689 0.00334 D179 -0.00464 0.00042 0.00465 -0.00109 0.00356 -0.00109 D180 -3.13684 0.00036 0.00171 0.01236 0.01396 -3.12288 D181 -3.13223 0.00017 0.00717 -0.00597 0.00123 -3.13100 D182 0.01875 0.00011 0.00423 0.00748 0.01163 0.03038 D183 0.00442 -0.00033 -0.00277 -0.00165 -0.00441 0.00001 D184 3.13684 -0.00029 0.00003 -0.01483 -0.01492 3.12193 D185 -3.13096 -0.00016 -0.00466 0.00379 -0.00084 -3.13179 D186 0.00147 -0.00012 -0.00187 -0.00939 -0.01134 -0.00987 D187 1.76841 0.00390 -0.00371 -0.07443 -0.07820 1.69021 D188 -2.12238 -0.00393 -0.01948 -0.07482 -0.09425 -2.21663 D189 -0.19997 0.00031 -0.01317 -0.08282 -0.09598 -0.29594 D190 -1.36204 0.00384 -0.00715 -0.05845 -0.06566 -1.42770 D191 1.03035 -0.00399 -0.02292 -0.05884 -0.08171 0.94864 D192 2.95277 0.00025 -0.01661 -0.06684 -0.08344 2.86933 D193 -2.37767 0.00012 0.08320 0.10217 0.18537 -2.19230 D194 -0.24832 0.00004 0.08018 0.10060 0.18078 -0.06754 D195 1.86130 0.00016 0.08569 0.10457 0.19025 2.05155 D196 0.77864 -0.00004 0.07871 0.08970 0.16841 0.94705 D197 2.90799 -0.00011 0.07568 0.08814 0.16382 3.07181 D198 -1.26558 0.00000 0.08119 0.09210 0.17329 -1.09229 D199 -2.23001 0.00013 0.01748 0.07295 0.09044 -2.13957 D200 -0.10437 0.00011 0.01605 0.07070 0.08675 -0.01762 D201 2.01259 0.00017 0.01810 0.07396 0.09206 2.10465 D202 0.92637 -0.00013 0.01188 0.06524 0.07712 1.00349 D203 3.05201 -0.00015 0.01045 0.06299 0.07343 3.12544 D204 -1.11421 -0.00009 0.01249 0.06625 0.07874 -1.03547 D205 -2.41785 0.00030 0.15027 0.11022 0.26049 -2.15736 D206 -0.28767 0.00026 0.14596 0.10767 0.25362 -0.03405 D207 1.82010 0.00021 0.15296 0.11193 0.26488 2.08498 D208 0.74221 -0.00021 0.13566 0.10037 0.23603 0.97824 D209 2.87239 -0.00025 0.13134 0.09782 0.22916 3.10155 D210 -1.30303 -0.00029 0.13835 0.10208 0.24043 -1.06260 D211 -1.81219 0.00028 -0.01538 -0.03273 -0.04811 -1.86029 D212 0.29366 0.00059 -0.01044 -0.02921 -0.03965 0.25402 D213 2.42968 0.00035 -0.01377 -0.03096 -0.04472 2.38495 D214 1.31771 -0.00064 -0.03041 -0.01797 -0.04839 1.26932 D215 -2.85962 -0.00033 -0.02547 -0.01445 -0.03993 -2.89955 D216 -0.72361 -0.00056 -0.02879 -0.01620 -0.04501 -0.76862 Item Value Threshold Converged? Maximum Force 0.022213 0.000450 NO RMS Force 0.002024 0.000300 NO Maximum Displacement 1.472011 0.001800 NO RMS Displacement 0.317801 0.001200 NO Predicted change in Energy=-1.679783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:00:33 2025, MaxMem= 4026531840 cpu: 3.0 elap: 0.4 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.211591 5.045400 -0.643464 2 6 0 1.971612 5.010157 -1.407211 3 6 0 1.507544 6.461613 -1.564285 4 8 0 1.365999 7.182310 -0.559688 5 6 0 0.904197 4.147501 -0.695831 6 16 0 -0.609387 3.888214 -1.730666 7 1 0 3.264023 5.701289 0.125042 8 1 0 2.206939 4.565853 -2.377137 9 1 0 1.365297 3.180540 -0.475189 10 1 0 0.639262 4.616194 0.255785 11 7 0 -0.667090 9.078582 0.736609 12 6 0 -1.465002 8.069829 1.434763 13 6 0 -0.678901 7.432383 2.601165 14 8 0 -1.108999 7.466418 3.754401 15 6 0 -1.985482 7.039393 0.411740 16 16 0 -2.937438 5.649999 1.182513 17 1 0 0.076847 8.745991 0.127403 18 1 0 -2.301766 8.593174 1.899719 19 1 0 -2.625005 7.571880 -0.299965 20 1 0 -1.145450 6.626711 -0.150454 21 7 0 -2.904830 -3.718238 1.973648 22 6 0 -3.238704 -2.311206 1.806309 23 6 0 -4.076407 -2.035779 0.541009 24 8 0 -4.843428 -1.064497 0.504409 25 6 0 -1.925776 -1.480361 1.814470 26 6 0 -2.119825 -0.002128 1.728493 27 7 0 -2.658503 0.773817 2.742337 28 6 0 -1.852630 0.881211 0.714028 29 6 0 -2.715404 2.055758 2.319072 30 7 0 -2.235268 2.155471 1.087236 31 1 0 -1.930358 -3.989256 1.985641 32 1 0 -3.876503 -1.997797 2.637380 33 1 0 -1.385082 -1.736580 2.733840 34 1 0 -1.296292 -1.789410 0.972980 35 1 0 -2.955169 0.449166 3.653765 36 1 0 -1.420100 0.683259 -0.255857 37 1 0 -3.095850 2.870138 2.917064 38 7 0 -7.385618 0.289582 -0.351660 39 6 0 -7.723918 0.510217 -1.746913 40 6 0 -8.625043 -0.582465 -2.361754 41 8 0 -8.896059 -0.558096 -3.563459 42 6 0 -6.463983 0.677428 -2.637198 43 6 0 -5.585412 1.818427 -2.238176 44 7 0 -5.749552 3.120405 -2.682448 45 6 0 -4.508620 1.871914 -1.390076 46 6 0 -4.802493 3.895651 -2.108855 47 7 0 -4.029085 3.166154 -1.314990 48 1 0 -6.568167 -0.279131 -0.134684 49 1 0 -8.313845 1.432234 -1.772205 50 1 0 -5.875060 -0.245663 -2.593113 51 1 0 -6.801974 0.785470 -3.671281 52 1 0 -6.451460 3.444032 -3.335955 53 1 0 -4.063909 1.064301 -0.828256 54 1 0 -4.702822 4.954725 -2.293102 55 30 0 -2.365388 3.851654 -0.189470 56 6 0 4.253653 4.207121 -0.896900 57 8 0 4.226855 3.374897 -1.805901 58 6 0 5.455552 4.369151 0.016395 59 1 0 6.346764 4.531867 -0.597164 60 1 0 5.357038 5.193142 0.728386 61 1 0 5.603812 3.437293 0.571700 62 7 0 1.314692 6.913347 -2.810690 63 1 0 1.379783 6.304152 -3.614032 64 1 0 0.976038 7.856987 -2.953613 65 6 0 -0.920301 10.412717 0.818602 66 8 0 -1.823749 10.888902 1.511089 67 6 0 -0.003746 11.294295 -0.013998 68 1 0 0.489143 12.015591 0.645465 69 1 0 0.759637 10.735925 -0.563292 70 1 0 -0.610734 11.862735 -0.726267 71 7 0 0.496800 6.843201 2.271084 72 1 0 0.886891 6.878230 1.333313 73 1 0 1.058140 6.445896 3.013150 74 6 0 -3.852703 -4.619502 2.375584 75 8 0 -5.035258 -4.297274 2.487382 76 6 0 -3.352332 -6.021265 2.660690 77 1 0 -3.909575 -6.729272 2.040019 78 1 0 -2.282448 -6.149120 2.474524 79 1 0 -3.561930 -6.263399 3.707531 80 7 0 -3.857333 -2.850603 -0.506254 81 1 0 -3.280351 -3.675375 -0.414774 82 1 0 -4.385524 -2.722156 -1.358915 83 6 0 -7.909134 1.074798 0.639974 84 8 0 -8.776531 1.921309 0.421686 85 6 0 -7.359033 0.819806 2.031146 86 1 0 -8.119764 0.296916 2.623001 87 1 0 -6.444238 0.224171 2.023070 88 1 0 -7.170510 1.781593 2.516139 89 7 0 -9.084521 -1.522135 -1.508296 90 1 0 -8.847803 -1.497504 -0.526971 91 1 0 -9.702522 -2.245158 -1.850363 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0677856 0.0269080 0.0232980 Leave Link 202 at Sun Jan 5 01:00:33 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.2 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7549.7070612195 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6822 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.23D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 464 GePol: Fraction of low-weight points (<1% of avg) = 6.80% GePol: Cavity surface area = 865.021 Ang**2 GePol: Cavity volume = 973.110 Ang**3 Leave Link 301 at Sun Jan 5 01:00:34 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26782 LenP2D= 82197. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:00:35 2025, MaxMem= 4026531840 cpu: 21.5 elap: 1.1 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:00:35 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.004637 -0.014955 0.020542 Rot= 1.000000 0.000131 0.000276 0.000575 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.046687 -0.041724 0.104540 Rot= 0.999998 -0.000340 0.001215 0.001841 Ang= -0.26 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.76D-01 Max alpha theta= 7.065 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 01:00:36 2025, MaxMem= 4026531840 cpu: 25.9 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= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139619052. Iteration 1 A*A^-1 deviation from unit magnitude is 1.72D-14 for 266. Iteration 1 A*A^-1 deviation from orthogonality is 8.31D-15 for 4823 1391. Iteration 1 A^-1*A deviation from unit magnitude is 1.68D-14 for 266. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 6228 555. E= -3298.65323447264 DIIS: error= 3.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.65323447264 IErMin= 1 ErrMin= 3.25D-03 ErrMax= 3.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-02 BMatP= 1.90D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.978 Goal= None Shift= 0.000 GapD= 85.978 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.85D-04 MaxDP=1.40D-02 OVMax= 2.47D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.85D-04 CP: 1.00D+00 E= -3298.68828198425 Delta-E= -0.035047511614 Rises=F Damp=F DIIS: error= 3.61D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68828198425 IErMin= 2 ErrMin= 3.61D-04 ErrMax= 3.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-04 BMatP= 1.90D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: -0.601D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.599D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.29D-05 MaxDP=4.45D-03 DE=-3.50D-02 OVMax= 6.51D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.82D-05 CP: 9.99D-01 1.08D+00 E= -3298.68838129278 Delta-E= -0.000099308529 Rises=F Damp=F DIIS: error= 7.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68838129278 IErMin= 2 ErrMin= 3.61D-04 ErrMax= 7.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-04 BMatP= 3.22D-04 IDIUse=3 WtCom= 2.64D-01 WtEn= 7.36D-01 Coeff-Com: -0.469D-01 0.641D+00 0.406D+00 Coeff-En: 0.000D+00 0.416D+00 0.584D+00 Coeff: -0.124D-01 0.476D+00 0.537D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.92D-05 MaxDP=5.24D-03 DE=-9.93D-05 OVMax= 7.66D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 1.09D+00 3.41D-01 E= -3298.68865824727 Delta-E= -0.000276954492 Rises=F Damp=F DIIS: error= 5.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68865824727 IErMin= 2 ErrMin= 3.61D-04 ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-04 BMatP= 3.22D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 Coeff-Com: -0.150D-01 0.173D+00 0.374D+00 0.468D+00 Coeff-En: 0.000D+00 0.000D+00 0.307D+00 0.693D+00 Coeff: -0.149D-01 0.172D+00 0.374D+00 0.469D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=2.28D-03 DE=-2.77D-04 OVMax= 3.43D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.11D-06 CP: 9.99D-01 1.10D+00 5.69D-01 5.69D-01 E= -3298.68881549548 Delta-E= -0.000157248205 Rises=F Damp=F DIIS: error= 5.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68881549548 IErMin= 5 ErrMin= 5.56D-05 ErrMax= 5.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-06 BMatP= 2.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-02 0.239D-01 0.167D+00 0.268D+00 0.545D+00 Coeff: -0.314D-02 0.239D-01 0.167D+00 0.268D+00 0.545D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=2.32D-04 DE=-1.57D-04 OVMax= 3.74D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 9.99D-01 1.10D+00 5.73D-01 6.21D-01 7.95D-01 E= -3298.68881900138 Delta-E= -0.000003505900 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68881900138 IErMin= 6 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-07 BMatP= 4.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-03-0.129D-01 0.300D-01 0.666D-01 0.260D+00 0.655D+00 Coeff: 0.481D-03-0.129D-01 0.300D-01 0.666D-01 0.260D+00 0.655D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.73D-07 MaxDP=8.67D-05 DE=-3.51D-06 OVMax= 1.00D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.60D-07 CP: 9.99D-01 1.10D+00 5.81D-01 6.32D-01 8.07D-01 CP: 7.29D-01 E= -3298.68881925725 Delta-E= -0.000000255868 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68881925725 IErMin= 7 ErrMin= 6.10D-06 ErrMax= 6.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 3.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-03-0.850D-02 0.485D-02 0.175D-01 0.102D+00 0.349D+00 Coeff-Com: 0.534D+00 Coeff: 0.455D-03-0.850D-02 0.485D-02 0.175D-01 0.102D+00 0.349D+00 Coeff: 0.534D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=2.81D-05 DE=-2.56D-07 OVMax= 5.05D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 9.99D-01 1.10D+00 5.81D-01 6.34D-01 8.17D-01 CP: 7.61D-01 6.95D-01 E= -3298.68881928602 Delta-E= -0.000000028776 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68881928602 IErMin= 8 ErrMin= 2.95D-06 ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-09 BMatP= 3.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.315D-02-0.112D-02 0.135D-02 0.243D-01 0.113D+00 Coeff-Com: 0.314D+00 0.551D+00 Coeff: 0.199D-03-0.315D-02-0.112D-02 0.135D-02 0.243D-01 0.113D+00 Coeff: 0.314D+00 0.551D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=1.28D-05 DE=-2.88D-08 OVMax= 1.86D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.31D-08 CP: 9.99D-01 1.10D+00 5.81D-01 6.34D-01 8.23D-01 CP: 7.73D-01 7.74D-01 7.80D-01 E= -3298.68881929018 Delta-E= -0.000000004153 Rises=F Damp=F DIIS: error= 8.50D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68881929018 IErMin= 9 ErrMin= 8.50D-07 ErrMax= 8.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-10 BMatP= 5.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-04-0.203D-03-0.154D-02-0.250D-02-0.533D-02-0.181D-03 Coeff-Com: 0.799D-01 0.316D+00 0.613D+00 Coeff: 0.296D-04-0.203D-03-0.154D-02-0.250D-02-0.533D-02-0.181D-03 Coeff: 0.799D-01 0.316D+00 0.613D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.25D-08 MaxDP=3.70D-06 DE=-4.15D-09 OVMax= 5.96D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 9.99D-01 1.10D+00 5.81D-01 6.35D-01 8.24D-01 CP: 7.80D-01 7.97D-01 8.51D-01 7.38D-01 E= -3298.68881929069 Delta-E= -0.000000000518 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68881929069 IErMin=10 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-11 BMatP= 7.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-05 0.233D-03-0.591D-03-0.129D-02-0.496D-02-0.119D-01 Coeff-Com: 0.289D-02 0.815D-01 0.268D+00 0.667D+00 Coeff: -0.665D-05 0.233D-03-0.591D-03-0.129D-02-0.496D-02-0.119D-01 Coeff: 0.289D-02 0.815D-01 0.268D+00 0.667D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=8.55D-07 DE=-5.18D-10 OVMax= 1.54D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.77D-09 CP: 9.99D-01 1.10D+00 5.81D-01 6.35D-01 8.24D-01 CP: 7.79D-01 8.03D-01 8.70D-01 7.86D-01 7.35D-01 E= -3298.68881929090 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 5.63D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.68881929090 IErMin=11 ErrMin= 5.63D-08 ErrMax= 5.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-12 BMatP= 4.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-05 0.143D-03-0.227D-03-0.552D-03-0.241D-02-0.660D-02 Coeff-Com: -0.370D-02 0.240D-01 0.109D+00 0.372D+00 0.509D+00 Coeff: -0.564D-05 0.143D-03-0.227D-03-0.552D-03-0.241D-02-0.660D-02 Coeff: -0.370D-02 0.240D-01 0.109D+00 0.372D+00 0.509D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.90D-09 MaxDP=3.10D-07 DE=-2.06D-10 OVMax= 4.79D-07 Error on total polarization charges = 0.01297 SCF Done: E(RB3LYP) = -3298.68881929 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0283 KE= 3.207771885382D+03 PE=-2.286843767000D+04 EE= 8.812269904107D+03 Leave Link 502 at Sun Jan 5 01:01:57 2025, MaxMem= 4026531840 cpu: 1820.7 elap: 80.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:01:57 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= 42778 NPrTT= 267116 LenC2= 26782 LenP2D= 82197. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 311 Leave Link 701 at Sun Jan 5 01:02:00 2025, MaxMem= 4026531840 cpu: 71.0 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:02:00 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:02:12 2025, MaxMem= 4026531840 cpu: 298.9 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.12033463D+00-9.09049313D+00-1.48846061D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000062592 0.000343495 0.000359277 2 6 -0.001748181 -0.000102847 0.000344791 3 6 0.000261299 0.000908812 0.000706219 4 8 -0.000757254 0.000400567 0.000093627 5 6 0.000466561 -0.000139240 -0.000214905 6 16 0.000203271 0.000950822 0.000062983 7 1 -0.000213891 -0.000217389 -0.000169906 8 1 -0.000021765 -0.000011889 0.000264251 9 1 0.000119039 -0.000033235 -0.000184286 10 1 0.000209536 0.000185423 -0.000178560 11 7 -0.000241700 -0.001998510 0.000163876 12 6 0.000443025 -0.000409430 -0.000611610 13 6 0.000417265 -0.000180017 -0.000116297 14 8 -0.000229819 0.000217421 0.000329556 15 6 0.000109637 -0.000275658 0.000431609 16 16 -0.000727011 -0.000015496 -0.001188245 17 1 -0.000817466 -0.000204650 0.000354008 18 1 0.000744933 0.000333233 -0.000381120 19 1 0.000040893 0.000087426 0.000316079 20 1 0.000085601 -0.000139729 0.000076166 21 7 -0.000117390 0.001419401 -0.000620767 22 6 -0.001014332 -0.000146963 0.000121801 23 6 0.001227335 0.001416786 -0.001392572 24 8 0.000014603 -0.001497095 0.001049047 25 6 -0.000170811 -0.000258702 0.000125992 26 6 0.000444508 0.000317059 -0.000031339 27 7 -0.000035328 -0.000247087 -0.000968510 28 6 -0.000551966 -0.000124451 0.000258898 29 6 0.000151746 -0.000318552 -0.000225107 30 7 0.000475515 0.000334641 -0.000001258 31 1 0.000119951 0.000136762 -0.000113406 32 1 -0.000246581 0.000040277 0.000596468 33 1 0.000142454 -0.000272609 0.000083233 34 1 -0.000089531 -0.000056712 0.000187787 35 1 -0.000134439 -0.000111858 0.000246199 36 1 -0.000051134 0.000068479 0.000055237 37 1 0.000021429 0.000065888 0.000007306 38 7 0.000697033 -0.000608785 -0.000574635 39 6 -0.000137383 -0.000519127 -0.000313259 40 6 0.000121121 0.000290392 -0.000112139 41 8 -0.000205067 -0.000379948 0.000169508 42 6 -0.000017235 -0.000033585 0.000917957 43 6 0.000535473 -0.000102028 -0.000633391 44 7 -0.000278327 0.000093116 0.000515860 45 6 0.000159206 -0.000551464 0.000269611 46 6 0.000154658 0.000003854 -0.000436334 47 7 -0.000356396 0.000087825 0.000188350 48 1 0.000729453 -0.000897954 -0.000314840 49 1 -0.000045466 0.000001048 -0.000336841 50 1 0.000131784 0.000020875 0.000374378 51 1 -0.000360463 -0.000024723 0.000069733 52 1 -0.000047307 0.000022363 0.000136443 53 1 -0.000488414 0.000302296 0.000069197 54 1 -0.000108457 0.000008769 0.000096316 55 30 0.000133176 0.000384274 0.000115356 56 6 0.000570016 0.000349510 -0.000204281 57 8 0.000408439 -0.000454400 0.000155101 58 6 0.000274315 -0.000439038 0.000060457 59 1 0.000097098 -0.000028629 -0.000045335 60 1 -0.000021604 -0.000165936 -0.000127302 61 1 0.000247062 -0.000050560 0.000175797 62 7 -0.000464201 -0.000471339 -0.000167880 63 1 0.000053918 0.000207600 0.000112753 64 1 -0.000071907 0.000107807 0.000018627 65 6 0.000325707 0.000109414 -0.000090192 66 8 0.000122831 0.000277690 -0.000042588 67 6 -0.000062731 0.000299022 -0.000130388 68 1 0.000064908 0.000130772 0.000006939 69 1 -0.000184406 0.000159250 0.000085767 70 1 0.000124917 0.000074041 -0.000066092 71 7 -0.000122490 0.000279094 0.000577264 72 1 0.000392666 -0.000328953 -0.000994185 73 1 -0.000043992 0.000410653 -0.000158488 74 6 -0.000096710 0.000419690 0.000415115 75 8 0.000490439 -0.000198809 -0.000227887 76 6 -0.000088842 -0.000470615 0.000019187 77 1 -0.000060485 -0.000261127 0.000044343 78 1 -0.000355232 0.000056482 0.000037147 79 1 -0.000025870 -0.000154968 0.000034733 80 7 -0.000369659 -0.000078283 0.000562060 81 1 -0.000106079 -0.000046741 0.000102453 82 1 -0.000120043 0.000112476 -0.000262637 83 6 0.002239454 0.001830661 -0.000899163 84 8 -0.001963370 0.000522845 0.001091551 85 6 -0.001171257 -0.000487015 0.000242445 86 1 0.000363111 0.000004393 0.000116120 87 1 0.000436047 -0.000470997 -0.000059248 88 1 0.000067593 0.000075177 -0.000026467 89 7 -0.000048633 0.000151670 -0.000200598 90 1 0.000107686 -0.000051757 -0.000183001 91 1 -0.000093500 0.000019351 -0.000009917 ------------------------------------------------------------------- Cartesian Forces: Max 0.002239454 RMS 0.000474426 Leave Link 716 at Sun Jan 5 01:02:12 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011667999 RMS 0.001074541 Search for a local minimum. Step number 71 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10745D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 50 51 52 53 54 55 58 60 61 62 63 64 65 56 67 68 66 71 69 DE= 4.21D-04 DEPred=-1.68D-04 R=-2.51D+00 Trust test=-2.51D+00 RLast= 4.62D-01 DXMaxT set to 5.87D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 ITU= 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 ITU= 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82499. Iteration 1 RMS(Cart)= 0.06619624 RMS(Int)= 0.00085283 Iteration 2 RMS(Cart)= 0.00345509 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 ITry= 1 IFail=0 DXMaxC= 2.74D-01 DCOld= 1.00D+10 DXMaxT= 5.87D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75284 0.00121 0.00186 0.00000 0.00186 2.75470 R2 1.91184 -0.00028 -0.00032 0.00000 -0.00032 1.91152 R3 2.57227 0.00170 0.00264 0.00000 0.00264 2.57492 R4 2.89490 0.00130 -0.00019 0.00000 -0.00019 2.89470 R5 2.92121 -0.00153 -0.00093 0.00000 -0.00093 2.92028 R6 2.06451 -0.00023 -0.00020 0.00000 -0.00020 2.06431 R7 2.35167 0.00039 0.00043 0.00000 0.00043 2.35209 R8 2.53165 0.00004 -0.00116 0.00000 -0.00116 2.53049 R9 3.49934 0.00011 -0.00071 0.00000 -0.00071 3.49863 R10 2.06691 0.00004 -0.00007 0.00000 -0.00007 2.06684 R11 2.06615 -0.00013 0.00002 0.00000 0.00002 2.06618 R12 4.41572 -0.00102 0.00219 0.00000 0.00219 4.41791 R13 2.76550 -0.00129 -0.00282 0.00000 -0.00282 2.76268 R14 1.92269 -0.00074 -0.00049 0.00000 -0.00049 1.92220 R15 2.57083 0.00094 0.00077 0.00000 0.00077 2.57160 R16 2.91826 -0.00022 -0.00070 0.00000 -0.00070 2.91756 R17 2.91488 -0.00094 -0.00151 0.00000 -0.00151 2.91337 R18 2.06166 -0.00058 -0.00106 0.00000 -0.00106 2.06060 R19 2.32682 0.00040 0.00040 0.00000 0.00040 2.32722 R20 2.56221 0.00018 0.00017 0.00000 0.00017 2.56238 R21 3.50019 -0.00016 -0.00161 0.00000 -0.00161 3.49858 R22 2.06928 -0.00019 -0.00045 0.00000 -0.00045 2.06882 R23 2.06320 0.00008 0.00023 0.00000 0.00023 2.06343 R24 4.40903 -0.00187 -0.00318 0.00000 -0.00318 4.40585 R25 2.75097 -0.00100 -0.00182 0.00000 -0.00182 2.74916 R26 1.91151 0.00007 0.00029 0.00000 0.00029 1.91180 R27 2.58574 0.00060 0.00161 0.00000 0.00161 2.58736 R28 2.91446 -0.00041 -0.00250 0.00000 -0.00250 2.91196 R29 2.93617 0.00026 0.00041 0.00000 0.00041 2.93658 R30 2.06637 0.00061 0.00118 0.00000 0.00118 2.06756 R31 2.33979 -0.00121 -0.00144 0.00000 -0.00144 2.33835 R32 2.54145 -0.00040 -0.00147 0.00000 -0.00147 2.53997 R33 2.82210 -0.00024 0.00125 0.00000 0.00125 2.82336 R34 2.07288 0.00020 0.00043 0.00000 0.00043 2.07331 R35 2.06998 -0.00018 -0.00020 0.00000 -0.00020 2.06978 R36 2.61858 -0.00099 -0.00098 0.00000 -0.00098 2.61760 R37 2.59163 0.00051 0.00069 0.00000 0.00069 2.59232 R38 2.55341 -0.00063 -0.00050 0.00000 -0.00050 2.55291 R39 1.91237 0.00030 0.00046 0.00000 0.00046 1.91283 R40 2.61127 0.00009 0.00071 0.00000 0.00071 2.61198 R41 2.04138 -0.00008 -0.00012 0.00000 -0.00012 2.04126 R42 2.50550 -0.00034 0.00007 0.00000 0.00007 2.50558 R43 2.04016 0.00005 0.00015 0.00000 0.00015 2.04031 R44 4.01937 -0.00010 0.00927 0.00000 0.00927 4.02863 R45 2.74489 -0.00009 -0.00091 0.00000 -0.00091 2.74399 R46 1.92598 0.00102 0.00233 0.00000 0.00233 1.92831 R47 2.58691 0.00120 0.00197 0.00000 0.00197 2.58887 R48 2.91778 0.00018 -0.00029 0.00000 -0.00029 2.91750 R49 2.93243 -0.00165 -0.00198 0.00000 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-1.14769 D59 0.96607 0.00025 0.00692 0.00000 0.00692 0.97299 D60 2.99838 -0.00051 0.00343 0.00000 0.00344 3.00181 D61 0.08644 -0.00042 0.01162 0.00000 0.01162 0.09806 D62 3.10084 -0.00042 -0.02938 0.00000 -0.02938 3.07146 D63 -3.05536 -0.00010 0.01292 0.00000 0.01293 -3.04244 D64 -0.04096 -0.00011 -0.02807 0.00000 -0.02808 -0.06904 D65 -2.53963 0.00241 0.01212 0.00000 0.01212 -2.52751 D66 1.64279 0.00068 0.01203 0.00000 0.01203 1.65482 D67 -0.40357 0.00180 0.01506 0.00000 0.01506 -0.38851 D68 0.23258 -0.00015 -0.03619 0.00000 -0.03619 0.19639 D69 2.51079 0.00152 -0.04926 0.00000 -0.04926 2.46152 D70 -1.96350 -0.00156 -0.04805 0.00000 -0.04806 -2.01156 D71 2.07889 0.00008 -0.00635 0.00000 -0.00635 2.07255 D72 -0.09496 -0.00007 -0.00382 0.00000 -0.00382 -0.09877 D73 -2.17912 -0.00009 -0.00635 0.00000 -0.00635 -2.18547 D74 -1.29161 0.00012 -0.00253 0.00000 -0.00253 -1.29413 D75 2.81773 -0.00004 0.00000 0.00000 0.00000 2.81773 D76 0.73356 -0.00006 -0.00253 0.00000 -0.00253 0.73103 D77 0.11882 0.00007 -0.00244 0.00000 -0.00244 0.11638 D78 -3.02866 -0.00007 0.00301 0.00000 0.00301 -3.02566 D79 3.03060 0.00006 0.00124 0.00000 0.00124 3.03184 D80 -0.11688 -0.00008 0.00669 0.00000 0.00669 -0.11020 D81 2.66473 -0.00057 -0.00462 0.00000 -0.00462 2.66011 D82 -0.54316 0.00015 0.00871 0.00000 0.00871 -0.53444 D83 -1.47117 -0.00050 -0.00752 0.00000 -0.00752 -1.47870 D84 1.60413 0.00022 0.00581 0.00000 0.00582 1.60994 D85 0.59782 -0.00048 -0.00403 0.00000 -0.00404 0.59378 D86 -2.61007 0.00024 0.00930 0.00000 0.00930 -2.60077 D87 -3.08394 -0.00045 -0.00796 0.00000 -0.00796 -3.09189 D88 -0.94364 -0.00028 -0.00489 0.00000 -0.00489 -0.94853 D89 1.07776 -0.00012 -0.00725 0.00000 -0.00725 1.07051 D90 1.01037 -0.00044 -0.00403 0.00000 -0.00403 1.00634 D91 -3.13252 -0.00028 -0.00095 0.00000 -0.00095 -3.13348 D92 -1.11111 -0.00011 -0.00332 0.00000 -0.00332 -1.11444 D93 -1.00783 -0.00041 -0.00689 0.00000 -0.00689 -1.01472 D94 1.13246 -0.00024 -0.00382 0.00000 -0.00382 1.12864 D95 -3.12932 -0.00008 -0.00618 0.00000 -0.00618 -3.13550 D96 0.15458 -0.00023 -0.00245 0.00000 -0.00245 0.15213 D97 3.13054 -0.00029 -0.00247 0.00000 -0.00247 3.12807 D98 -3.05589 0.00046 0.01121 0.00000 0.01120 -3.04469 D99 -0.07993 0.00040 0.01119 0.00000 0.01118 -0.06875 D100 1.21550 -0.00086 0.00552 0.00000 0.00552 1.22102 D101 -1.91363 -0.00020 0.00976 0.00000 0.00976 -1.90388 D102 -0.89755 -0.00043 0.00350 0.00000 0.00350 -0.89404 D103 2.25651 0.00023 0.00774 0.00000 0.00774 2.26425 D104 -2.93418 -0.00087 0.00413 0.00000 0.00413 -2.93005 D105 0.21988 -0.00021 0.00836 0.00000 0.00836 0.22824 D106 -3.11840 0.00104 0.00002 0.00000 0.00002 -3.11838 D107 0.03245 0.00044 0.00273 0.00000 0.00273 0.03518 D108 0.01345 0.00053 -0.00325 0.00000 -0.00325 0.01020 D109 -3.11888 -0.00007 -0.00054 0.00000 -0.00054 -3.11942 D110 3.11511 -0.00122 -0.00032 0.00000 -0.00032 3.11479 D111 -0.01755 -0.00021 -0.00116 0.00000 -0.00116 -0.01872 D112 -0.01582 -0.00064 0.00333 0.00000 0.00333 -0.01249 D113 3.13470 0.00036 0.00248 0.00000 0.00248 3.13718 D114 -0.00632 -0.00023 0.00204 0.00000 0.00203 -0.00429 D115 3.14146 -0.00047 0.00045 0.00000 0.00045 -3.14127 D116 3.12617 0.00036 -0.00062 0.00000 -0.00062 3.12555 D117 -0.00923 0.00011 -0.00221 0.00000 -0.00221 -0.01144 D118 0.01238 0.00051 -0.00218 0.00000 -0.00219 0.01019 D119 -2.94820 0.00146 -0.00081 0.00000 -0.00081 -2.94901 D120 -3.13739 -0.00041 -0.00142 0.00000 -0.00142 -3.13882 D121 0.18522 0.00054 -0.00005 0.00000 -0.00005 0.18517 D122 -0.00358 -0.00017 0.00007 0.00000 0.00007 -0.00351 D123 2.95610 -0.00073 0.00383 0.00000 0.00383 2.95993 D124 3.13167 0.00008 0.00170 0.00000 0.00170 3.13336 D125 -0.19183 -0.00048 0.00546 0.00000 0.00546 -0.18638 D126 -0.67857 -0.00312 -0.05468 0.00000 -0.05468 -0.73324 D127 -3.07838 0.00056 -0.04011 0.00000 -0.04011 -3.11848 D128 1.20349 -0.00173 -0.04125 0.00000 -0.04125 1.16224 D129 2.67973 -0.00220 -0.05584 0.00000 -0.05584 2.62389 D130 0.27992 0.00148 -0.04126 0.00000 -0.04127 0.23865 D131 -1.72139 -0.00081 -0.04241 0.00000 -0.04241 -1.76380 D132 1.52382 -0.00023 -0.02250 0.00000 -0.02249 1.50133 D133 -0.64790 -0.00033 -0.02390 0.00000 -0.02390 -0.67180 D134 -2.73303 0.00007 -0.02069 0.00000 -0.02069 -2.75372 D135 -1.90793 -0.00016 -0.02580 0.00000 -0.02580 -1.93374 D136 2.20353 -0.00025 -0.02721 0.00000 -0.02721 2.17632 D137 0.11840 0.00014 -0.02400 0.00000 -0.02400 0.09440 D138 0.11626 0.00060 0.01120 0.00000 0.01119 0.12745 D139 -3.03733 -0.00019 -0.00377 0.00000 -0.00377 -3.04110 D140 2.96832 0.00050 0.00748 0.00000 0.00748 2.97580 D141 -0.18526 -0.00029 -0.00749 0.00000 -0.00748 -0.19275 D142 -3.04611 0.00132 0.01474 0.00000 0.01474 -3.03137 D143 0.10587 0.00136 0.01849 0.00000 0.01849 0.12436 D144 -0.84247 -0.00121 0.01047 0.00000 0.01047 -0.83200 D145 2.30952 -0.00116 0.01421 0.00000 0.01421 2.32373 D146 1.20876 -0.00025 0.01131 0.00000 0.01131 1.22007 D147 -1.92244 -0.00020 0.01505 0.00000 0.01505 -1.90739 D148 -1.03575 -0.00015 -0.00557 0.00000 -0.00557 -1.04132 D149 1.07896 -0.00057 -0.00882 0.00000 -0.00882 1.07014 D150 3.09051 -0.00043 -0.00825 0.00000 -0.00825 3.08226 D151 3.02346 -0.00006 -0.00623 0.00000 -0.00623 3.01723 D152 -1.14501 -0.00048 -0.00948 0.00000 -0.00948 -1.15449 D153 0.86654 -0.00034 -0.00891 0.00000 -0.00891 0.85763 D154 1.01348 -0.00021 -0.00733 0.00000 -0.00733 1.00614 D155 3.12819 -0.00062 -0.01058 0.00000 -0.01059 3.11760 D156 -1.14345 -0.00049 -0.01002 0.00000 -0.01002 -1.15346 D157 0.00411 -0.00014 -0.00967 0.00000 -0.00968 -0.00557 D158 3.10812 -0.00009 -0.00508 0.00000 -0.00508 3.10304 D159 -3.12668 -0.00010 -0.00582 0.00000 -0.00582 -3.13250 D160 -0.02268 -0.00005 -0.00122 0.00000 -0.00122 -0.02390 D161 -1.51851 -0.00170 -0.02879 0.00000 -0.02879 -1.54729 D162 1.59989 -0.00186 -0.03991 0.00000 -0.03991 1.55998 D163 2.64644 -0.00049 -0.02492 0.00000 -0.02492 2.62152 D164 -0.51834 -0.00065 -0.03604 0.00000 -0.03604 -0.55438 D165 0.60560 -0.00089 -0.02685 0.00000 -0.02685 0.57876 D166 -2.55918 -0.00104 -0.03797 0.00000 -0.03797 -2.59715 D167 3.12185 0.00068 -0.00476 0.00000 -0.00476 3.11709 D168 -0.03169 0.00006 -0.00449 0.00000 -0.00448 -0.03617 D169 -0.00165 0.00082 0.00397 0.00000 0.00397 0.00232 D170 3.12800 0.00020 0.00424 0.00000 0.00424 3.13224 D171 -3.12008 -0.00040 0.00598 0.00000 0.00598 -3.11410 D172 0.00893 -0.00029 0.00120 0.00000 0.00121 0.01014 D173 0.00168 -0.00052 -0.00349 0.00000 -0.00349 -0.00181 D174 3.13070 -0.00041 -0.00827 0.00000 -0.00827 3.12243 D175 0.00105 -0.00084 -0.00310 0.00000 -0.00310 -0.00205 D176 3.13312 -0.00032 0.00161 0.00000 0.00161 3.13473 D177 -3.12873 -0.00024 -0.00339 0.00000 -0.00339 -3.13212 D178 0.00334 0.00029 0.00133 0.00000 0.00133 0.00467 D179 -0.00109 0.00003 0.00172 0.00000 0.00172 0.00063 D180 -3.12288 0.00012 -0.00980 0.00000 -0.00980 -3.13269 D181 -3.13100 -0.00007 0.00617 0.00000 0.00617 -3.12484 D182 0.03038 0.00002 -0.00536 0.00000 -0.00535 0.02503 D183 0.00001 0.00050 0.00087 0.00000 0.00087 0.00088 D184 3.12193 0.00033 0.01233 0.00000 0.01233 3.13426 D185 -3.13179 -0.00004 -0.00398 0.00000 -0.00398 -3.13577 D186 -0.00987 -0.00021 0.00748 0.00000 0.00749 -0.00239 D187 1.69021 0.00088 0.06080 0.00000 0.06080 1.75102 D188 -2.21663 -0.00251 0.05824 0.00000 0.05824 -2.15839 D189 -0.29594 -0.00216 0.06599 0.00000 0.06599 -0.22995 D190 -1.42770 0.00103 0.04701 0.00000 0.04701 -1.38069 D191 0.94864 -0.00236 0.04446 0.00000 0.04445 0.99310 D192 2.86933 -0.00202 0.05220 0.00000 0.05220 2.92153 D193 -2.19230 -0.00005 -0.06959 0.00000 -0.06959 -2.26189 D194 -0.06754 -0.00011 -0.06883 0.00000 -0.06884 -0.13638 D195 2.05155 -0.00007 -0.07113 0.00000 -0.07113 1.98042 D196 0.94705 0.00011 -0.06010 0.00000 -0.06010 0.88695 D197 3.07181 0.00005 -0.05934 0.00000 -0.05934 3.01247 D198 -1.09229 0.00010 -0.06164 0.00000 -0.06164 -1.15393 D199 -2.13957 0.00001 -0.05710 0.00000 -0.05710 -2.19667 D200 -0.01762 0.00001 -0.05549 0.00000 -0.05549 -0.07312 D201 2.10465 0.00000 -0.05782 0.00000 -0.05782 2.04683 D202 1.00349 -0.00000 -0.05172 0.00000 -0.05172 0.95177 D203 3.12544 -0.00001 -0.05012 0.00000 -0.05012 3.07532 D204 -1.03547 -0.00002 -0.05245 0.00000 -0.05245 -1.08791 D205 -2.15736 0.00003 -0.06439 0.00000 -0.06439 -2.22175 D206 -0.03405 0.00006 -0.06304 0.00000 -0.06304 -0.09709 D207 2.08498 0.00007 -0.06532 0.00000 -0.06532 2.01967 D208 0.97824 -0.00011 -0.05885 0.00000 -0.05885 0.91939 D209 3.10155 -0.00007 -0.05750 0.00000 -0.05750 3.04405 D210 -1.06260 -0.00007 -0.05978 0.00000 -0.05978 -1.12238 D211 -1.86029 0.00042 0.02428 0.00000 0.02428 -1.83601 D212 0.25402 0.00036 0.02225 0.00000 0.02225 0.27627 D213 2.38495 0.00026 0.02311 0.00000 0.02311 2.40806 D214 1.26932 -0.00035 0.00946 0.00000 0.00946 1.27878 D215 -2.89955 -0.00042 0.00743 0.00000 0.00743 -2.89213 D216 -0.76862 -0.00051 0.00829 0.00000 0.00829 -0.76033 Item Value Threshold Converged? Maximum Force 0.011668 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.274230 0.001800 NO RMS Displacement 0.065840 0.001200 NO Predicted change in Energy=-4.286009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:02:13 2025, MaxMem= 4026531840 cpu: 3.2 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.194172 5.078851 -0.606941 2 6 0 1.962745 5.061603 -1.386848 3 6 0 1.493579 6.514141 -1.515152 4 8 0 1.367490 7.219730 -0.497576 5 6 0 0.887915 4.179126 -0.713008 6 16 0 -0.615564 3.962162 -1.771375 7 1 0 3.237867 5.722140 0.172463 8 1 0 2.209484 4.641297 -2.364483 9 1 0 1.345110 3.203994 -0.522431 10 1 0 0.617534 4.617576 0.251419 11 7 0 -0.662597 9.034558 0.736966 12 6 0 -1.484689 8.039918 1.424098 13 6 0 -0.723478 7.394296 2.601965 14 8 0 -1.174457 7.429291 3.747398 15 6 0 -2.005881 7.023096 0.389089 16 16 0 -3.007329 5.646872 1.117562 17 1 0 0.073704 8.686657 0.127464 18 1 0 -2.317320 8.578471 1.877647 19 1 0 -2.616035 7.574882 -0.333251 20 1 0 -1.162154 6.595319 -0.156276 21 7 0 -2.897802 -3.706476 1.960194 22 6 0 -3.230279 -2.300158 1.792432 23 6 0 -4.091800 -2.032665 0.543136 24 8 0 -4.859114 -1.062124 0.522022 25 6 0 -1.913935 -1.474711 1.766071 26 6 0 -2.101964 0.004029 1.665193 27 7 0 -2.612251 0.792809 2.683106 28 6 0 -1.859763 0.875770 0.634061 29 6 0 -2.673890 2.070416 2.248399 30 7 0 -2.225963 2.156374 1.003422 31 1 0 -1.924498 -3.982232 1.948394 32 1 0 -3.850448 -1.980154 2.635078 33 1 0 -1.355979 -1.724364 2.677168 34 1 0 -1.302869 -1.797427 0.916312 35 1 0 -2.886307 0.479822 3.605894 36 1 0 -1.454996 0.664745 -0.344939 37 1 0 -3.035746 2.892923 2.846946 38 7 0 -7.358359 0.294778 -0.337026 39 6 0 -7.730271 0.495186 -1.726266 40 6 0 -8.653409 -0.599624 -2.303109 41 8 0 -8.942433 -0.602105 -3.500762 42 6 0 -6.486768 0.640413 -2.641345 43 6 0 -5.598163 1.786547 -2.281025 44 7 0 -5.744975 3.073384 -2.772615 45 6 0 -4.531829 1.860506 -1.421375 46 6 0 -4.795462 3.859330 -2.218304 47 7 0 -4.038901 3.151696 -1.388833 48 1 0 -6.549621 -0.293405 -0.133964 49 1 0 -8.313690 1.421582 -1.754369 50 1 0 -5.899530 -0.283266 -2.584847 51 1 0 -6.842241 0.725885 -3.671633 52 1 0 -6.437531 3.381168 -3.443481 53 1 0 -4.106533 1.070954 -0.821168 54 1 0 -4.684585 4.910429 -2.438219 55 30 0 -2.394837 3.866763 -0.257879 56 6 0 4.228993 4.225443 -0.846700 57 8 0 4.205808 3.397869 -1.760067 58 6 0 5.413811 4.354069 0.094752 59 1 0 6.328974 4.436836 -0.498698 60 1 0 5.344867 5.211869 0.769072 61 1 0 5.491103 3.440749 0.694468 62 7 0 1.268564 6.981262 -2.749777 63 1 0 1.321128 6.384448 -3.563020 64 1 0 0.917620 7.923537 -2.871507 65 6 0 -0.877207 10.374862 0.833859 66 8 0 -1.764535 10.870637 1.533702 67 6 0 0.056749 11.240264 0.002516 68 1 0 0.530775 11.979393 0.655832 69 1 0 0.833916 10.671121 -0.514956 70 1 0 -0.533436 11.788969 -0.739165 71 7 0 0.454568 6.798781 2.291848 72 1 0 0.865612 6.843458 1.362659 73 1 0 1.010894 6.419455 3.046652 74 6 0 -3.842012 -4.600378 2.389188 75 8 0 -5.018647 -4.268012 2.526996 76 6 0 -3.346967 -6.004167 2.677324 77 1 0 -3.964617 -6.718201 2.124830 78 1 0 -2.297700 -6.157922 2.412339 79 1 0 -3.475853 -6.212559 3.744721 80 7 0 -3.906361 -2.858852 -0.500714 81 1 0 -3.333961 -3.687372 -0.414896 82 1 0 -4.454941 -2.734398 -1.341299 83 6 0 -7.825865 1.115626 0.655179 84 8 0 -8.681520 1.979465 0.454807 85 6 0 -7.241442 0.862930 2.033522 86 1 0 -7.991930 0.353928 2.649659 87 1 0 -6.335507 0.253500 2.003923 88 1 0 -7.026445 1.825286 2.506519 89 7 0 -9.115647 -1.509929 -1.420081 90 1 0 -8.860028 -1.467281 -0.444245 91 1 0 -9.751114 -2.230351 -1.734665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0684535 0.0270090 0.0233931 Leave Link 202 at Sun Jan 5 01:02:13 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7565.0146228713 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6805 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.87D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 488 GePol: Fraction of low-weight points (<1% of avg) = 7.17% GePol: Cavity surface area = 862.539 Ang**2 GePol: Cavity volume = 970.831 Ang**3 Leave Link 301 at Sun Jan 5 01:02:13 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26883 LenP2D= 82513. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:02:14 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:02:14 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.000711 -0.002846 0.006523 Rot= 1.000000 0.000142 0.000235 0.000121 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.003941 0.012104 -0.014014 Rot= 1.000000 0.000012 -0.000041 -0.000453 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.75D-01 Max alpha theta= 1.909 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 01:02:15 2025, MaxMem= 4026531840 cpu: 26.1 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138924075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 6805. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 6803 6703. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 6805. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-13 for 3110 3096. E= -3298.68925954278 DIIS: error= 4.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68925954278 IErMin= 1 ErrMin= 4.36D-05 ErrMax= 4.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 7.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 85.962 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=1.06D-04 OVMax= 1.38D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 1.00D+00 E= -3298.68926029943 Delta-E= -0.000000756650 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68926029943 IErMin= 2 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 7.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D+00 0.742D+00 Coeff: 0.258D+00 0.742D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.80D-07 MaxDP=1.20D-04 DE=-7.57D-07 OVMax= 1.12D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.53D-07 CP: 1.00D+00 8.93D-01 E= -3298.68926032789 Delta-E= -0.000000028456 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68926032789 IErMin= 2 ErrMin= 1.26D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 1.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-01 0.484D+00 0.539D+00 Coeff: -0.229D-01 0.484D+00 0.539D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=6.41D-05 DE=-2.85D-08 OVMax= 6.54D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 9.78D-01 5.31D-01 E= -3298.68926045521 Delta-E= -0.000000127318 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68926045521 IErMin= 4 ErrMin= 3.03D-06 ErrMax= 3.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-09 BMatP= 1.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.273D+00 0.325D+00 0.422D+00 Coeff: -0.201D-01 0.273D+00 0.325D+00 0.422D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=9.62D-08 MaxDP=9.60D-06 DE=-1.27D-07 OVMax= 1.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.25D-08 CP: 1.00D+00 9.79D-01 5.67D-01 5.10D-01 E= -3298.68926046044 Delta-E= -0.000000005228 Rises=F Damp=F DIIS: error= 7.17D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68926046044 IErMin= 5 ErrMin= 7.17D-07 ErrMax= 7.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-10 BMatP= 6.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.742D-02 0.864D-01 0.107D+00 0.224D+00 0.590D+00 Coeff: -0.742D-02 0.864D-01 0.107D+00 0.224D+00 0.590D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=2.81D-06 DE=-5.23D-09 OVMax= 2.70D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 1.00D+00 9.81D-01 5.61D-01 5.51D-01 7.67D-01 E= -3298.68926046060 Delta-E= -0.000000000162 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68926046060 IErMin= 6 ErrMin= 1.50D-07 ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 3.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.981D-02 0.140D-01 0.615D-01 0.285D+00 0.631D+00 Coeff: -0.128D-02 0.981D-02 0.140D-01 0.615D-01 0.285D+00 0.631D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.85D-09 MaxDP=7.45D-07 DE=-1.62D-10 OVMax= 8.53D-07 Error on total polarization charges = 0.01301 SCF Done: E(RB3LYP) = -3298.68926046 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0283 KE= 3.207784250247D+03 PE=-2.289895720031D+04 EE= 8.827469066729D+03 Leave Link 502 at Sun Jan 5 01:03:07 2025, MaxMem= 4026531840 cpu: 1137.5 elap: 51.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:03:07 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= 42778 NPrTT= 267116 LenC2= 26883 LenP2D= 82513. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 309 Leave Link 701 at Sun Jan 5 01:03:10 2025, MaxMem= 4026531840 cpu: 70.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:03:10 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:03:23 2025, MaxMem= 4026531840 cpu: 301.8 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.16911350D+00-9.23477198D+00-1.59422507D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000246134 -0.000046662 -0.000073082 2 6 -0.000475200 -0.000124739 0.000082693 3 6 0.000331093 0.000081799 -0.000368798 4 8 -0.000233987 0.000175696 0.000171284 5 6 0.000141526 -0.000076661 -0.000059356 6 16 -0.000185363 0.000196229 -0.000265512 7 1 -0.000029301 0.000037327 -0.000066202 8 1 0.000084688 0.000075761 0.000031918 9 1 0.000014025 0.000012544 -0.000051140 10 1 0.000021295 -0.000012913 -0.000042821 11 7 -0.000393485 -0.000057593 -0.000036133 12 6 0.000109446 0.000098104 -0.000049046 13 6 -0.000054992 -0.000192501 0.000016676 14 8 -0.000069295 -0.000031465 0.000129770 15 6 0.000277246 -0.000144526 0.000123681 16 16 -0.000190750 0.000266535 -0.000368749 17 1 0.000115073 -0.000034392 0.000110846 18 1 0.000092892 0.000111758 -0.000032209 19 1 -0.000000114 0.000034157 0.000035875 20 1 -0.000139070 -0.000026891 -0.000063066 21 7 -0.000095930 0.000094094 -0.000230865 22 6 -0.000246614 -0.000074718 0.000020522 23 6 0.000371631 0.000137938 -0.000188724 24 8 -0.000139001 -0.000104215 0.000040317 25 6 0.000004445 -0.000066021 -0.000056697 26 6 0.000097794 0.000089515 -0.000066140 27 7 -0.000059528 0.000009705 -0.000195765 28 6 -0.000056408 -0.000033432 -0.000052707 29 6 -0.000108010 -0.000074852 -0.000032719 30 7 0.000098822 0.000238415 0.000446896 31 1 0.000013776 0.000030657 -0.000003130 32 1 0.000038768 0.000037927 0.000137563 33 1 0.000017120 0.000006973 0.000012076 34 1 0.000019018 -0.000051649 0.000052240 35 1 -0.000021858 -0.000087840 0.000028616 36 1 0.000019192 0.000021733 0.000026921 37 1 0.000055645 0.000026770 0.000018505 38 7 -0.000126763 -0.000262992 0.000013864 39 6 -0.000001041 0.000302827 0.000057800 40 6 -0.000001493 -0.000000831 0.000015319 41 8 0.000024628 -0.000006197 0.000008256 42 6 0.000077163 -0.000266290 -0.000051855 43 6 -0.000019396 0.000064959 -0.000057653 44 7 -0.000089790 0.000070300 0.000118218 45 6 0.000117295 -0.000091234 0.000064094 46 6 -0.000001649 -0.000029135 -0.000065474 47 7 -0.000268596 0.000086959 0.000034437 48 1 0.000116042 -0.000108303 -0.000030907 49 1 -0.000049563 -0.000026925 -0.000099891 50 1 0.000001019 0.000006453 0.000057851 51 1 -0.000073678 0.000006816 -0.000021274 52 1 -0.000026821 -0.000033167 0.000023461 53 1 -0.000066673 0.000045279 0.000014433 54 1 -0.000004200 -0.000006915 0.000000711 55 30 0.000452388 -0.000461650 0.000285556 56 6 -0.000185918 -0.000204790 0.000305094 57 8 0.000117718 0.000041275 -0.000069757 58 6 0.000006837 0.000075055 -0.000060038 59 1 0.000067257 0.000002853 0.000004196 60 1 0.000011517 -0.000022481 -0.000028847 61 1 0.000012194 -0.000029312 -0.000053951 62 7 -0.000062811 -0.000104052 0.000125487 63 1 -0.000026377 -0.000021868 0.000040216 64 1 -0.000019198 0.000028908 -0.000006311 65 6 0.000074555 -0.000212908 -0.000077383 66 8 -0.000041460 0.000066626 0.000079714 67 6 0.000027248 0.000001716 0.000009597 68 1 0.000023280 0.000017035 -0.000013468 69 1 -0.000012792 0.000015168 -0.000012247 70 1 -0.000001258 0.000021938 0.000008310 71 7 -0.000058808 -0.000044137 0.000127282 72 1 0.000224608 0.000257904 -0.000265360 73 1 -0.000047671 -0.000014337 0.000046919 74 6 0.000256271 0.000277149 0.000697286 75 8 -0.000037539 -0.000102787 -0.000270694 76 6 0.000002762 -0.000040370 -0.000186496 77 1 -0.000014469 -0.000115158 0.000025592 78 1 -0.000051496 -0.000051224 -0.000010078 79 1 -0.000057902 0.000064838 -0.000035766 80 7 -0.000070205 0.000017354 0.000142995 81 1 0.000022754 0.000014090 -0.000004692 82 1 -0.000009589 0.000000144 -0.000034321 83 6 0.000646123 0.000457904 -0.000290223 84 8 -0.000350653 -0.000061518 0.000171933 85 6 -0.000230099 -0.000197081 0.000020028 86 1 0.000053293 0.000012961 0.000084939 87 1 -0.000023333 -0.000066766 0.000009070 88 1 -0.000007203 0.000014176 -0.000036191 89 7 -0.000005816 0.000071177 0.000020820 90 1 0.000024245 -0.000002793 0.000004926 91 1 0.000014341 0.000000789 -0.000019062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697286 RMS 0.000143420 Leave Link 716 at Sun Jan 5 01:03:23 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 0.000684384 RMS 0.000108491 Search for a local minimum. Step number 72 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10849D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 49 50 51 52 53 54 55 58 60 61 62 63 64 65 56 67 68 66 71 69 72 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 ITU= -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 ITU= 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00076 0.00107 0.00166 0.00234 Eigenvalues --- 0.00328 0.00361 0.00413 0.00452 0.00471 Eigenvalues --- 0.00489 0.00513 0.00571 0.00632 0.00660 Eigenvalues --- 0.00662 0.00713 0.00786 0.00885 0.00920 Eigenvalues --- 0.01006 0.01147 0.01276 0.01328 0.01369 Eigenvalues --- 0.01419 0.01443 0.01489 0.01498 0.01610 Eigenvalues --- 0.01713 0.01791 0.01887 0.01927 0.01997 Eigenvalues --- 0.02082 0.02101 0.02140 0.02173 0.02187 Eigenvalues --- 0.02260 0.02276 0.02358 0.02374 0.02396 Eigenvalues --- 0.02415 0.02435 0.02478 0.02497 0.02545 Eigenvalues --- 0.02573 0.02625 0.02813 0.03011 0.03119 Eigenvalues --- 0.03221 0.03370 0.03489 0.03739 0.04035 Eigenvalues --- 0.04076 0.04180 0.04377 0.04510 0.04633 Eigenvalues --- 0.04832 0.04952 0.05244 0.05333 0.05388 Eigenvalues --- 0.05484 0.05687 0.05907 0.05970 0.06024 Eigenvalues --- 0.06099 0.06387 0.06435 0.06606 0.06749 Eigenvalues --- 0.06933 0.06953 0.07005 0.07090 0.07388 Eigenvalues --- 0.07494 0.07586 0.07604 0.07642 0.07827 Eigenvalues --- 0.08169 0.09499 0.09585 0.09713 0.10621 Eigenvalues --- 0.11149 0.11479 0.11818 0.12043 0.12777 Eigenvalues --- 0.13056 0.13304 0.13896 0.14520 0.14614 Eigenvalues --- 0.14936 0.15013 0.15416 0.15706 0.15740 Eigenvalues --- 0.15883 0.15902 0.15914 0.15940 0.15976 Eigenvalues --- 0.15977 0.15988 0.15991 0.15996 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16016 0.16026 0.16036 0.16049 0.16060 Eigenvalues --- 0.16099 0.16189 0.16239 0.16370 0.16684 Eigenvalues --- 0.16728 0.17248 0.17537 0.17852 0.18354 Eigenvalues --- 0.18404 0.19203 0.19817 0.20171 0.20630 Eigenvalues --- 0.21065 0.21842 0.22035 0.22140 0.22307 Eigenvalues --- 0.22537 0.22830 0.22943 0.23294 0.23575 Eigenvalues --- 0.23766 0.23788 0.24205 0.24576 0.24692 Eigenvalues --- 0.24885 0.24949 0.25014 0.25055 0.25142 Eigenvalues --- 0.25208 0.25358 0.25408 0.25454 0.25629 Eigenvalues --- 0.25942 0.26220 0.26484 0.28465 0.28849 Eigenvalues --- 0.29044 0.29222 0.29386 0.29741 0.30087 Eigenvalues --- 0.30578 0.31247 0.31523 0.31530 0.31566 Eigenvalues --- 0.31705 0.31930 0.32503 0.33290 0.33383 Eigenvalues --- 0.34048 0.34612 0.34652 0.34780 0.34790 Eigenvalues --- 0.34807 0.34812 0.34813 0.34813 0.34815 Eigenvalues --- 0.34818 0.34832 0.34907 0.35145 0.35711 Eigenvalues --- 0.35839 0.35938 0.35955 0.35996 0.36029 Eigenvalues --- 0.36033 0.36039 0.36092 0.36105 0.36110 Eigenvalues --- 0.36137 0.36155 0.36293 0.36411 0.36663 Eigenvalues --- 0.37126 0.39382 0.40388 0.43628 0.43829 Eigenvalues --- 0.45021 0.45826 0.45969 0.45970 0.45976 Eigenvalues --- 0.45984 0.46018 0.46076 0.46519 0.47457 Eigenvalues --- 0.48112 0.49076 0.51224 0.51279 0.51368 Eigenvalues --- 0.51480 0.51573 0.52738 0.53562 0.54066 Eigenvalues --- 0.54190 0.54725 0.54968 0.55258 0.56088 Eigenvalues --- 0.56427 0.57529 0.57637 0.58449 0.63311 Eigenvalues --- 0.78530 0.91486 0.91625 0.92210 0.94035 Eigenvalues --- 0.95810 0.97390 0.97870 1.04016 1.33078 Eigenvalues --- 2.17470 2.90822 RFO step: Lambda=-3.94478370D-04 EMin= 1.18469436D-06 Quartic linear search produced a step of -0.01046. Maximum step size ( 0.059) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.15462057 RMS(Int)= 0.00234334 Iteration 2 RMS(Cart)= 0.01207878 RMS(Int)= 0.00001408 Iteration 3 RMS(Cart)= 0.00004525 RMS(Int)= 0.00000668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000668 ITry= 1 IFail=0 DXMaxC= 7.54D-01 DCOld= 1.00D+10 DXMaxT= 5.87D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75470 0.00021 0.00000 -0.00105 -0.00105 2.75365 R2 1.91152 -0.00003 -0.00000 -0.00039 -0.00039 1.91113 R3 2.57492 0.00009 0.00001 -0.00069 -0.00068 2.57424 R4 2.89470 0.00015 -0.00000 -0.00188 -0.00188 2.89282 R5 2.92028 -0.00016 -0.00000 0.00331 0.00331 2.92358 R6 2.06431 -0.00004 -0.00000 0.00012 0.00011 2.06443 R7 2.35209 0.00027 0.00000 0.00040 0.00041 2.35250 R8 2.53049 -0.00017 -0.00000 0.00025 0.00024 2.53074 R9 3.49863 -0.00001 -0.00000 -0.00091 -0.00092 3.49771 R10 2.06684 -0.00001 -0.00000 0.00005 0.00005 2.06688 R11 2.06618 -0.00005 0.00000 0.00003 0.00003 2.06620 R12 4.41791 0.00009 0.00000 0.00900 0.00900 4.42692 R13 2.76268 -0.00028 -0.00001 0.00132 0.00131 2.76400 R14 1.92220 0.00003 -0.00000 -0.00033 -0.00033 1.92187 R15 2.57160 -0.00010 0.00000 0.00188 0.00188 2.57348 R16 2.91756 0.00005 -0.00000 0.00054 0.00054 2.91809 R17 2.91337 0.00004 -0.00000 -0.00151 -0.00151 2.91186 R18 2.06060 -0.00003 -0.00000 0.00030 0.00030 2.06090 R19 2.32722 0.00015 0.00000 -0.00001 -0.00001 2.32722 R20 2.56238 0.00003 0.00000 0.00044 0.00044 2.56282 R21 3.49858 -0.00011 -0.00000 -0.00383 -0.00384 3.49474 R22 2.06882 -0.00001 -0.00000 0.00026 0.00026 2.06908 R23 2.06343 -0.00007 0.00000 0.00063 0.00063 2.06407 R24 4.40585 0.00000 -0.00001 -0.00649 -0.00650 4.39935 R25 2.74916 -0.00015 -0.00000 -0.00001 -0.00001 2.74914 R26 1.91180 0.00000 0.00000 -0.00024 -0.00024 1.91156 R27 2.58736 -0.00001 0.00000 0.00054 0.00054 2.58790 R28 2.91196 -0.00004 -0.00001 0.00010 0.00010 2.91206 R29 2.93658 -0.00007 0.00000 0.00096 0.00096 2.93753 R30 2.06756 0.00010 0.00000 0.00061 0.00062 2.06817 R31 2.33835 0.00000 -0.00000 0.00021 0.00021 2.33856 R32 2.53997 -0.00010 -0.00000 -0.00032 -0.00033 2.53965 R33 2.82336 -0.00007 0.00000 -0.00043 -0.00043 2.82293 R34 2.07331 0.00002 0.00000 0.00021 0.00021 2.07353 R35 2.06978 -0.00002 -0.00000 0.00033 0.00032 2.07010 R36 2.61760 -0.00013 -0.00000 -0.00075 -0.00075 2.61685 R37 2.59232 -0.00005 0.00000 0.00048 0.00048 2.59280 R38 2.55291 -0.00011 -0.00000 -0.00075 -0.00075 2.55216 R39 1.91283 0.00006 0.00000 -0.00018 -0.00018 1.91265 R40 2.61198 0.00004 0.00000 0.00034 0.00034 2.61232 R41 2.04126 -0.00002 -0.00000 -0.00002 -0.00002 2.04124 R42 2.50558 -0.00007 0.00000 0.00014 0.00014 2.50571 R43 2.04031 0.00001 0.00000 0.00001 0.00001 2.04031 R44 4.02863 -0.00005 0.00002 -0.00860 -0.00857 4.02006 R45 2.74399 -0.00004 -0.00000 -0.00067 -0.00067 2.74331 R46 1.92831 0.00015 0.00001 -0.00042 -0.00042 1.92789 R47 2.58887 0.00002 0.00000 -0.00083 -0.00082 2.58805 R48 2.91750 -0.00008 -0.00000 0.00077 0.00077 2.91826 R49 2.93045 -0.00016 -0.00000 -0.00005 -0.00006 2.93040 R50 2.06955 0.00001 0.00000 -0.00002 -0.00002 2.06953 R51 2.32821 -0.00001 -0.00000 0.00016 0.00016 2.32837 R52 2.55082 -0.00007 -0.00000 -0.00073 -0.00073 2.55009 R53 2.82391 0.00007 0.00000 0.00046 0.00046 2.82437 R54 2.07115 -0.00000 0.00000 -0.00011 -0.00011 2.07103 R55 2.06591 0.00005 -0.00000 -0.00001 -0.00001 2.06590 R56 2.61791 -0.00003 -0.00000 -0.00007 -0.00007 2.61784 R57 2.59212 0.00012 -0.00000 0.00015 0.00015 2.59227 R58 2.55396 -0.00006 -0.00000 -0.00034 -0.00034 2.55362 R59 1.91267 -0.00001 -0.00000 -0.00007 -0.00007 1.91260 R60 2.61248 0.00010 0.00000 0.00005 0.00005 2.61253 R61 2.03926 -0.00005 -0.00000 0.00008 0.00008 2.03933 R62 2.50783 0.00002 0.00000 0.00016 0.00016 2.50798 R63 2.04008 -0.00001 -0.00000 -0.00003 -0.00003 2.04005 R64 4.00574 0.00022 -0.00001 -0.00578 -0.00579 3.99995 R65 2.32955 0.00002 0.00000 0.00032 0.00032 2.32987 R66 2.87006 0.00001 0.00000 0.00098 0.00099 2.87105 R67 2.06712 0.00005 -0.00000 -0.00068 -0.00068 2.06644 R68 2.06602 -0.00003 -0.00000 0.00019 0.00019 2.06621 R69 2.06991 -0.00000 0.00000 0.00047 0.00048 2.07038 R70 1.90882 -0.00002 -0.00000 0.00013 0.00013 1.90895 R71 1.91401 0.00003 0.00000 0.00006 0.00006 1.91407 R72 2.33205 0.00010 0.00000 -0.00047 -0.00047 2.33158 R73 2.87358 0.00005 0.00000 -0.00022 -0.00022 2.87336 R74 2.06822 0.00002 -0.00000 0.00001 0.00001 2.06823 R75 2.06637 -0.00001 -0.00000 -0.00011 -0.00011 2.06626 R76 2.06965 0.00000 0.00000 0.00004 0.00004 2.06969 R77 1.92190 0.00034 0.00000 -0.00016 -0.00015 1.92175 R78 1.91144 0.00002 -0.00000 -0.00007 -0.00007 1.91138 R79 2.32515 -0.00002 -0.00000 0.00006 0.00006 2.32521 R80 2.86511 0.00005 0.00000 0.00046 0.00046 2.86557 R81 2.06714 0.00007 -0.00000 -0.00131 -0.00131 2.06584 R82 2.06562 -0.00004 -0.00000 -0.00003 -0.00003 2.06558 R83 2.06955 -0.00004 0.00000 0.00113 0.00114 2.07069 R84 1.90989 0.00000 -0.00000 0.00014 0.00014 1.91003 R85 1.91135 0.00003 0.00000 -0.00008 -0.00008 1.91127 R86 2.32867 0.00017 0.00000 0.00017 0.00018 2.32885 R87 2.86917 0.00001 0.00000 0.00100 0.00100 2.87018 R88 2.07177 0.00000 -0.00000 0.00023 0.00023 2.07199 R89 2.06404 0.00002 0.00000 0.00029 0.00029 2.06434 R90 2.06671 -0.00001 0.00000 -0.00032 -0.00032 2.06639 R91 1.90798 0.00001 -0.00000 -0.00001 -0.00001 1.90798 R92 1.91020 -0.00000 0.00000 0.00009 0.00009 1.91029 A1 2.04458 -0.00010 -0.00000 -0.00014 -0.00015 2.04443 A2 2.14124 0.00010 0.00000 0.00116 0.00116 2.14240 A3 2.09564 0.00000 0.00000 -0.00081 -0.00082 2.09483 A4 1.86746 0.00013 0.00001 -0.00009 -0.00009 1.86737 A5 1.94016 -0.00003 0.00000 0.00048 0.00048 1.94064 A6 1.86770 -0.00007 0.00000 0.00120 0.00120 1.86890 A7 1.94443 -0.00005 -0.00000 -0.00187 -0.00187 1.94255 A8 1.93807 -0.00005 -0.00000 0.00124 0.00123 1.93930 A9 1.90458 0.00006 -0.00001 -0.00079 -0.00080 1.90378 A10 2.09451 0.00018 -0.00000 -0.00023 -0.00023 2.09428 A11 2.04820 -0.00012 0.00000 -0.00025 -0.00025 2.04795 A12 2.14004 -0.00006 -0.00000 0.00060 0.00059 2.14063 A13 1.96327 -0.00002 -0.00001 0.00698 0.00697 1.97024 A14 1.86960 0.00000 -0.00000 -0.00414 -0.00414 1.86546 A15 1.90458 -0.00003 -0.00000 -0.00121 -0.00123 1.90335 A16 1.91197 0.00002 0.00000 -0.00327 -0.00326 1.90871 A17 1.92881 0.00001 0.00000 0.00208 0.00207 1.93089 A18 1.88305 0.00002 0.00000 -0.00093 -0.00093 1.88212 A19 1.82631 0.00017 0.00001 -0.00047 -0.00046 1.82585 A20 2.04427 -0.00006 -0.00001 -0.00053 -0.00055 2.04373 A21 2.15070 0.00007 0.00001 -0.00171 -0.00171 2.14899 A22 2.08712 -0.00000 0.00000 0.00184 0.00183 2.08895 A23 1.94532 -0.00003 -0.00000 0.00036 0.00036 1.94568 A24 1.90000 0.00017 -0.00001 0.00158 0.00156 1.90156 A25 1.86383 -0.00006 -0.00000 -0.00071 -0.00072 1.86311 A26 1.98565 -0.00012 0.00001 0.00058 0.00059 1.98624 A27 1.83971 0.00007 -0.00000 -0.00118 -0.00118 1.83853 A28 1.92500 -0.00004 0.00001 -0.00083 -0.00083 1.92417 A29 2.11432 0.00009 -0.00000 0.00075 0.00075 2.11507 A30 2.02364 -0.00017 0.00000 -0.00074 -0.00074 2.02290 A31 2.14522 0.00008 0.00000 -0.00001 -0.00001 2.14522 A32 1.99214 -0.00058 0.00003 -0.00529 -0.00526 1.98688 A33 1.87439 0.00008 -0.00001 0.00069 0.00067 1.87506 A34 1.90972 0.00028 -0.00000 0.00244 0.00244 1.91216 A35 1.91008 0.00017 -0.00001 0.00015 0.00014 1.91022 A36 1.89998 0.00015 -0.00001 0.00231 0.00230 1.90229 A37 1.87398 -0.00008 0.00000 -0.00007 -0.00007 1.87391 A38 1.76535 0.00068 -0.00003 0.01803 0.01800 1.78335 A39 2.07375 0.00003 0.00000 -0.00172 -0.00174 2.07201 A40 2.10558 -0.00014 -0.00000 -0.00177 -0.00179 2.10378 A41 2.08192 0.00010 0.00000 0.00129 0.00127 2.08319 A42 1.97042 0.00003 -0.00001 -0.00125 -0.00125 1.96917 A43 1.89848 0.00002 -0.00000 -0.00009 -0.00009 1.89839 A44 1.90018 -0.00005 0.00000 0.00055 0.00055 1.90074 A45 1.94726 -0.00009 -0.00000 0.00041 0.00041 1.94766 A46 1.83043 0.00008 0.00000 0.00049 0.00049 1.83092 A47 1.91543 0.00000 0.00001 -0.00006 -0.00006 1.91538 A48 2.09056 0.00005 -0.00001 0.00026 0.00024 2.09080 A49 2.03286 -0.00004 0.00001 0.00013 0.00013 2.03299 A50 2.15846 -0.00001 0.00000 -0.00062 -0.00062 2.15784 A51 2.00455 -0.00031 0.00000 -0.00140 -0.00140 2.00315 A52 1.87112 0.00010 -0.00000 0.00041 0.00041 1.87153 A53 1.90630 0.00007 -0.00000 -0.00099 -0.00099 1.90531 A54 1.92334 0.00005 0.00000 0.00254 0.00255 1.92589 A55 1.88541 0.00016 -0.00000 -0.00026 -0.00027 1.88514 A56 1.86868 -0.00006 -0.00000 -0.00026 -0.00027 1.86842 A57 2.16561 -0.00036 -0.00001 -0.00087 -0.00089 2.16472 A58 2.28828 0.00032 0.00001 0.00061 0.00061 2.28889 A59 1.82921 0.00004 -0.00000 0.00017 0.00016 1.82937 A60 1.89534 0.00006 0.00000 0.00053 0.00053 1.89587 A61 2.20631 -0.00010 0.00000 -0.00133 -0.00133 2.20498 A62 2.18147 0.00004 -0.00000 0.00085 0.00085 2.18231 A63 1.91891 -0.00010 0.00000 -0.00075 -0.00075 1.91816 A64 2.24371 0.00006 -0.00000 0.00073 0.00072 2.24442 A65 2.12054 0.00004 0.00000 -0.00002 -0.00002 2.12052 A66 1.92628 -0.00005 0.00000 -0.00032 -0.00032 1.92595 A67 2.16199 0.00004 0.00000 0.00093 0.00093 2.16292 A68 2.19491 0.00001 -0.00000 -0.00059 -0.00059 2.19431 A69 1.85496 0.00006 -0.00000 0.00032 0.00032 1.85528 A70 2.22208 0.00001 0.00004 -0.00177 -0.00173 2.22035 A71 2.19049 -0.00008 -0.00004 0.00214 0.00210 2.19259 A72 2.06342 -0.00015 -0.00001 0.00045 0.00044 2.06386 A73 2.12095 0.00020 0.00001 0.00135 0.00136 2.12231 A74 2.06202 -0.00004 -0.00000 -0.00023 -0.00024 2.06179 A75 1.99626 -0.00007 0.00000 0.00225 0.00225 1.99851 A76 1.95208 -0.00010 -0.00001 -0.00144 -0.00145 1.95063 A77 1.85224 0.00017 0.00000 0.00210 0.00211 1.85435 A78 1.90224 0.00003 0.00001 -0.00004 -0.00003 1.90221 A79 1.84599 -0.00005 -0.00000 -0.00175 -0.00175 1.84423 A80 1.91009 0.00003 -0.00000 -0.00124 -0.00125 1.90884 A81 2.10007 0.00001 0.00001 -0.00120 -0.00119 2.09888 A82 2.02479 -0.00005 -0.00000 0.00101 0.00100 2.02580 A83 2.15823 0.00004 -0.00000 0.00018 0.00018 2.15841 A84 1.98928 0.00002 -0.00000 -0.00140 -0.00140 1.98789 A85 1.89685 -0.00005 -0.00001 -0.00040 -0.00041 1.89644 A86 1.87833 -0.00001 0.00000 -0.00099 -0.00099 1.87733 A87 1.89162 0.00007 -0.00000 0.00270 0.00269 1.89431 A88 1.93974 -0.00005 0.00000 -0.00029 -0.00029 1.93945 A89 1.86365 0.00003 0.00000 0.00047 0.00047 1.86413 A90 2.16985 -0.00021 0.00000 -0.00169 -0.00169 2.16817 A91 2.28463 0.00020 -0.00000 0.00179 0.00179 2.28642 A92 1.82832 0.00000 0.00000 -0.00016 -0.00016 1.82816 A93 1.89673 0.00004 0.00000 0.00046 0.00045 1.89718 A94 2.20209 -0.00005 0.00000 0.00098 0.00097 2.20306 A95 2.18431 0.00002 -0.00000 -0.00138 -0.00139 2.18292 A96 1.92015 -0.00006 -0.00000 -0.00018 -0.00018 1.91997 A97 2.23382 0.00002 -0.00000 0.00044 0.00044 2.23425 A98 2.12908 0.00004 0.00000 -0.00026 -0.00026 2.12883 A99 1.92494 0.00003 -0.00000 -0.00038 -0.00038 1.92456 A100 2.15893 -0.00002 -0.00000 0.00057 0.00057 2.15950 A101 2.19930 -0.00001 0.00000 -0.00020 -0.00020 2.19910 A102 1.85463 -0.00001 -0.00000 0.00027 0.00027 1.85489 A103 2.21952 0.00008 0.00000 0.00454 0.00454 2.22406 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-2.87623 D216 -0.76033 -0.00015 0.00002 0.01781 0.01783 -0.74250 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.753658 0.001800 NO RMS Displacement 0.157722 0.001200 NO Predicted change in Energy=-2.057751D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:03:23 2025, MaxMem= 4026531840 cpu: 2.9 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.143834 4.981617 -0.688213 2 6 0 1.912413 5.039921 -1.465097 3 6 0 1.489619 6.510023 -1.523728 4 8 0 1.382855 7.169237 -0.473116 5 6 0 0.808091 4.162479 -0.829433 6 16 0 -0.698730 4.018093 -1.894566 7 1 0 3.214851 5.597673 0.110670 8 1 0 2.143370 4.656821 -2.461758 9 1 0 1.240290 3.169507 -0.676158 10 1 0 0.548882 4.569989 0.151507 11 7 0 -0.612241 8.992020 0.865796 12 6 0 -1.517559 8.001466 1.447629 13 6 0 -0.841792 7.225091 2.598758 14 8 0 -1.342653 7.188049 3.723206 15 6 0 -2.060754 7.098584 0.323313 16 16 0 -3.168032 5.743711 0.921900 17 1 0 0.110641 8.647205 0.239018 18 1 0 -2.332901 8.556156 1.913359 19 1 0 -2.611624 7.738350 -0.373875 20 1 0 -1.226496 6.658615 -0.227567 21 7 0 -2.811722 -3.559769 2.046252 22 6 0 -3.179457 -2.166764 1.844497 23 6 0 -4.013575 -1.947631 0.567430 24 8 0 -4.819593 -1.010196 0.512750 25 6 0 -1.886425 -1.303965 1.838289 26 6 0 -2.114321 0.164173 1.682843 27 7 0 -2.683747 0.967389 2.656605 28 6 0 -1.869608 1.009223 0.629974 29 6 0 -2.777986 2.226209 2.176541 30 7 0 -2.296629 2.286314 0.942494 31 1 0 -1.830546 -3.803768 2.077911 32 1 0 -3.831454 -1.849825 2.664391 33 1 0 -1.353537 -1.510233 2.775023 34 1 0 -1.237433 -1.634500 1.020017 35 1 0 -2.977896 0.673912 3.579513 36 1 0 -1.428526 0.780554 -0.329162 37 1 0 -3.189964 3.054299 2.733557 38 7 0 -7.344181 0.245506 -0.372958 39 6 0 -7.736235 0.422081 -1.759517 40 6 0 -8.654029 -0.690074 -2.312291 41 8 0 -8.966028 -0.702249 -3.504193 42 6 0 -6.505119 0.569598 -2.690784 43 6 0 -5.633283 1.738000 -2.361334 44 7 0 -5.798248 3.007249 -2.891294 45 6 0 -4.571768 1.854395 -1.500297 46 6 0 -4.865737 3.825191 -2.355144 47 7 0 -4.102093 3.154660 -1.501557 48 1 0 -6.517646 -0.318056 -0.172861 49 1 0 -8.330795 1.341092 -1.795154 50 1 0 -5.903398 -0.343936 -2.623848 51 1 0 -6.873994 0.630571 -3.718092 52 1 0 -6.493533 3.285417 -3.572144 53 1 0 -4.134597 1.089512 -0.877045 54 1 0 -4.770229 4.870908 -2.605709 55 30 0 -2.486187 3.939896 -0.382361 56 6 0 4.144383 4.097519 -0.958272 57 8 0 4.088275 3.302110 -1.898618 58 6 0 5.331329 4.144528 -0.011062 59 1 0 6.252830 4.151265 -0.599756 60 1 0 5.323407 5.011556 0.655051 61 1 0 5.335252 3.234777 0.599410 62 7 0 1.278335 7.041395 -2.734713 63 1 0 1.310064 6.480575 -3.574311 64 1 0 0.945345 7.994993 -2.810165 65 6 0 -0.742143 10.331646 1.073406 66 8 0 -1.611215 10.823582 1.797992 67 6 0 0.262137 11.200993 0.333386 68 1 0 0.770738 11.848253 1.054651 69 1 0 1.010521 10.628375 -0.221227 70 1 0 -0.276851 11.849447 -0.365565 71 7 0 0.322746 6.602426 2.289922 72 1 0 0.776070 6.701744 1.385038 73 1 0 0.825567 6.134037 3.032100 74 6 0 -3.744284 -4.472443 2.461908 75 8 0 -4.933002 -4.168991 2.556092 76 6 0 -3.218905 -5.852499 2.806688 77 1 0 -3.870937 -6.603055 2.352165 78 1 0 -2.190716 -6.019493 2.475444 79 1 0 -3.262760 -5.988696 3.893067 80 7 0 -3.759218 -2.771740 -0.463240 81 1 0 -3.155068 -3.574314 -0.351512 82 1 0 -4.288395 -2.679936 -1.320252 83 6 0 -7.827805 1.057177 0.618469 84 8 0 -8.708757 1.895814 0.420092 85 6 0 -7.221061 0.832202 1.992550 86 1 0 -7.943722 0.291936 2.615510 87 1 0 -6.290876 0.260577 1.955961 88 1 0 -7.043641 1.803465 2.462531 89 7 0 -9.085715 -1.602459 -1.416623 90 1 0 -8.816259 -1.548186 -0.445100 91 1 0 -9.717207 -2.333255 -1.715022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0681108 0.0272835 0.0237900 Leave Link 202 at Sun Jan 5 01:03:23 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7581.5747221968 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6804 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.11D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 466 GePol: Fraction of low-weight points (<1% of avg) = 6.85% GePol: Cavity surface area = 861.630 Ang**2 GePol: Cavity volume = 969.442 Ang**3 Leave Link 301 at Sun Jan 5 01:03:23 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27059 LenP2D= 82946. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 786 783 784 786 786 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:03:24 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:03:24 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.026704 0.017063 -0.046546 Rot= 1.000000 0.000055 -0.000563 -0.000777 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39240204095 Leave Link 401 at Sun Jan 5 01:03:27 2025, MaxMem= 4026531840 cpu: 67.9 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138883248. Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 6804. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 6804 2684. Iteration 1 A^-1*A deviation from unit magnitude is 1.24D-14 for 6804. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-14 for 5629 5617. E= -3298.63671348248 DIIS: error= 4.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.63671348248 IErMin= 1 ErrMin= 4.17D-03 ErrMax= 4.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-02 BMatP= 2.88D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.757 Goal= None Shift= 0.000 GapD= 0.757 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.38D-04 MaxDP=2.08D-02 OVMax= 3.35D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.37D-04 CP: 9.99D-01 E= -3298.68850286471 Delta-E= -0.051789382225 Rises=F Damp=F DIIS: error= 5.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68850286471 IErMin= 2 ErrMin= 5.18D-04 ErrMax= 5.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-04 BMatP= 2.88D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.18D-03 Coeff-Com: -0.700D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.696D-01 0.107D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.15D-05 MaxDP=3.36D-03 DE=-5.18D-02 OVMax= 7.90D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.23D-05 CP: 9.99D-01 1.09D+00 E= -3298.68903784415 Delta-E= -0.000534979446 Rises=F Damp=F DIIS: error= 3.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68903784415 IErMin= 3 ErrMin= 3.58D-04 ErrMax= 3.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 3.30D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.58D-03 Coeff-Com: -0.351D-01 0.478D+00 0.557D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.350D-01 0.477D+00 0.558D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=2.35D-03 DE=-5.35D-04 OVMax= 2.36D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.68D-05 CP: 9.99D-01 1.10D+00 6.89D-01 E= -3298.68913429828 Delta-E= -0.000096454123 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68913429828 IErMin= 4 ErrMin= 2.44D-04 ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-05 BMatP= 1.45D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: -0.109D-01 0.136D+00 0.362D+00 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.224D+00 0.776D+00 Coeff: -0.109D-01 0.135D+00 0.362D+00 0.514D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.91D-06 MaxDP=1.12D-03 DE=-9.65D-05 OVMax= 1.45D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.74D-06 CP: 9.99D-01 1.10D+00 7.43D-01 6.88D-01 E= -3298.68916957051 Delta-E= -0.000035272233 Rises=F Damp=F DIIS: error= 6.90D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68916957051 IErMin= 5 ErrMin= 6.90D-05 ErrMax= 6.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-06 BMatP= 4.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-02 0.138D-01 0.130D+00 0.281D+00 0.577D+00 Coeff: -0.169D-02 0.138D-01 0.130D+00 0.281D+00 0.577D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=4.33D-04 DE=-3.53D-05 OVMax= 4.96D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 9.99D-01 1.10D+00 7.69D-01 7.40D-01 7.20D-01 E= -3298.68917262229 Delta-E= -0.000003051775 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68917262229 IErMin= 6 ErrMin= 2.25D-05 ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-07 BMatP= 3.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D-03-0.130D-01 0.172D-01 0.765D-01 0.304D+00 0.614D+00 Coeff: 0.641D-03-0.130D-01 0.172D-01 0.765D-01 0.304D+00 0.614D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=9.60D-07 MaxDP=1.18D-04 DE=-3.05D-06 OVMax= 1.54D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.75D-07 CP: 9.99D-01 1.10D+00 7.76D-01 7.49D-01 7.60D-01 CP: 6.94D-01 E= -3298.68917299493 Delta-E= -0.000000372640 Rises=F Damp=F DIIS: error= 4.81D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68917299493 IErMin= 7 ErrMin= 4.81D-06 ErrMax= 4.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 4.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-03-0.720D-02-0.138D-03 0.191D-01 0.109D+00 0.300D+00 Coeff-Com: 0.578D+00 Coeff: 0.420D-03-0.720D-02-0.138D-03 0.191D-01 0.109D+00 0.300D+00 Coeff: 0.578D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=3.82D-05 DE=-3.73D-07 OVMax= 3.83D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.34D-07 CP: 9.99D-01 1.10D+00 7.76D-01 7.54D-01 7.74D-01 CP: 7.13D-01 8.03D-01 E= -3298.68917302138 Delta-E= -0.000000026454 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68917302138 IErMin= 8 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-09 BMatP= 2.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03-0.196D-02-0.241D-02-0.478D-03 0.149D-01 0.726D-01 Coeff-Com: 0.310D+00 0.608D+00 Coeff: 0.133D-03-0.196D-02-0.241D-02-0.478D-03 0.149D-01 0.726D-01 Coeff: 0.310D+00 0.608D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=9.63D-06 DE=-2.65D-08 OVMax= 1.87D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.86D-08 CP: 9.99D-01 1.10D+00 7.76D-01 7.55D-01 7.77D-01 CP: 7.34D-01 8.81D-01 7.67D-01 E= -3298.68917302520 Delta-E= -0.000000003818 Rises=F Damp=F DIIS: error= 9.68D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68917302520 IErMin= 9 ErrMin= 9.68D-07 ErrMax= 9.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 4.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04-0.135D-03-0.153D-02-0.330D-02-0.738D-02-0.469D-03 Coeff-Com: 0.109D+00 0.380D+00 0.524D+00 Coeff: 0.208D-04-0.135D-03-0.153D-02-0.330D-02-0.738D-02-0.469D-03 Coeff: 0.109D+00 0.380D+00 0.524D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=4.22D-06 DE=-3.82D-09 OVMax= 6.63D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 9.99D-01 1.10D+00 7.76D-01 7.55D-01 7.77D-01 CP: 7.40D-01 8.98D-01 8.26D-01 6.58D-01 E= -3298.68917302585 Delta-E= -0.000000000653 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68917302585 IErMin=10 ErrMin= 2.62D-07 ErrMax= 2.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-11 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-05 0.204D-03-0.448D-03-0.163D-02-0.580D-02-0.105D-01 Coeff-Com: 0.113D-01 0.105D+00 0.264D+00 0.638D+00 Coeff: -0.764D-05 0.204D-03-0.448D-03-0.163D-02-0.580D-02-0.105D-01 Coeff: 0.113D-01 0.105D+00 0.264D+00 0.638D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=1.52D-06 DE=-6.53D-10 OVMax= 2.18D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.12D-09 CP: 9.99D-01 1.10D+00 7.76D-01 7.55D-01 7.77D-01 CP: 7.39D-01 9.08D-01 8.49D-01 6.97D-01 6.86D-01 E= -3298.68917302609 Delta-E= -0.000000000236 Rises=F Damp=F DIIS: error= 7.73D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.68917302609 IErMin=11 ErrMin= 7.73D-08 ErrMax= 7.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-12 BMatP= 7.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-05 0.980D-04-0.127D-03-0.566D-03-0.222D-02-0.465D-02 Coeff-Com: -0.416D-03 0.276D-01 0.930D-01 0.294D+00 0.593D+00 Coeff: -0.442D-05 0.980D-04-0.127D-03-0.566D-03-0.222D-02-0.465D-02 Coeff: -0.416D-03 0.276D-01 0.930D-01 0.294D+00 0.593D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.62D-09 MaxDP=4.42D-07 DE=-2.36D-10 OVMax= 4.05D-07 Error on total polarization charges = 0.01309 SCF Done: E(RB3LYP) = -3298.68917303 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0283 KE= 3.207778133249D+03 PE=-2.293204756839D+04 EE= 8.844005539921D+03 Leave Link 502 at Sun Jan 5 01:04:47 2025, MaxMem= 4026531840 cpu: 1821.4 elap: 80.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:04:47 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= 42778 NPrTT= 267116 LenC2= 27059 LenP2D= 82946. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 303 Leave Link 701 at Sun Jan 5 01:04:50 2025, MaxMem= 4026531840 cpu: 70.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:04:51 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:05:03 2025, MaxMem= 4026531840 cpu: 304.5 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.47491959D+00-8.99298015D+00-1.27129650D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000412722 0.000032100 0.000141945 2 6 -0.001167849 -0.000520948 -0.000163066 3 6 -0.000294175 0.000683846 0.000670383 4 8 -0.000707565 -0.000077148 0.000516662 5 6 0.001218425 -0.000439170 0.000148548 6 16 -0.000365657 0.000765889 0.000033763 7 1 -0.000251590 0.000203179 0.000184208 8 1 0.000083788 0.000123188 0.000071441 9 1 -0.000055294 -0.000029100 0.000056105 10 1 -0.000063078 0.000053257 -0.000189955 11 7 -0.000997960 -0.000007085 -0.000010450 12 6 0.000701854 0.000953092 0.000288122 13 6 -0.000438254 0.000286946 0.000225056 14 8 0.000418510 0.000046034 -0.000191765 15 6 0.000430825 -0.000304440 0.000069969 16 16 -0.001008885 -0.000091946 -0.000758313 17 1 0.000501144 0.000269064 0.000029173 18 1 0.000048377 0.000009514 -0.000089272 19 1 0.000032987 -0.000055836 0.000099165 20 1 0.000008685 -0.000085557 -0.000024981 21 7 -0.000140225 0.000016092 -0.000397440 22 6 -0.000271173 0.000009701 0.000292297 23 6 0.000692627 0.000512995 -0.000283815 24 8 0.000103501 -0.000476851 0.000063425 25 6 0.000038766 -0.000361255 -0.000336220 26 6 0.000300311 0.000076989 -0.000226570 27 7 -0.000153110 -0.000130894 0.000012987 28 6 -0.000914460 -0.000173544 -0.000044203 29 6 -0.000521772 0.000154047 -0.000351168 30 7 0.000871361 0.000046099 0.000514394 31 1 0.000147302 -0.000208333 -0.000079318 32 1 0.000138205 0.000058022 -0.000004764 33 1 -0.000022811 0.000095707 -0.000025183 34 1 -0.000095118 -0.000028654 0.000139628 35 1 0.000063514 -0.000094648 0.000100858 36 1 0.000017756 0.000043176 0.000033171 37 1 0.000175349 0.000080940 -0.000008508 38 7 -0.000541723 -0.000667382 -0.000154830 39 6 -0.000080137 0.000437164 -0.000127102 40 6 -0.000012538 0.000369843 -0.000193483 41 8 0.000129421 -0.000109504 0.000028869 42 6 -0.000034986 -0.000268221 -0.000052104 43 6 0.000063764 -0.000030483 -0.000294987 44 7 -0.000290715 0.000324887 0.000138738 45 6 0.000158537 0.000003777 0.000298781 46 6 0.000105427 -0.000241069 0.000106550 47 7 -0.000540803 0.000503819 -0.000532167 48 1 0.000105339 -0.000128190 0.000180296 49 1 -0.000083785 -0.000053628 0.000018498 50 1 0.000199482 0.000002930 -0.000010582 51 1 0.000022959 -0.000009403 -0.000042187 52 1 -0.000074100 -0.000112173 -0.000047405 53 1 -0.000054312 0.000071627 0.000126705 54 1 -0.000096660 0.000016975 0.000054031 55 30 0.001302891 -0.000950265 0.000428052 56 6 -0.000051254 -0.000592214 0.000236032 57 8 0.000118314 0.000145711 0.000022629 58 6 -0.000144162 0.000175319 -0.000157999 59 1 0.000085892 -0.000011795 -0.000011361 60 1 0.000026161 -0.000045260 -0.000051943 61 1 0.000003873 -0.000056355 -0.000103725 62 7 -0.000214689 -0.000156099 -0.000124031 63 1 -0.000024483 0.000087428 -0.000045673 64 1 0.000127297 0.000036707 -0.000081762 65 6 0.000251064 -0.000743548 -0.000630440 66 8 0.000002009 -0.000004026 0.000250453 67 6 0.000125563 -0.000013597 0.000042183 68 1 0.000011731 0.000023465 0.000008091 69 1 -0.000020113 -0.000064665 0.000003265 70 1 -0.000004086 -0.000001606 0.000029876 71 7 0.000010421 -0.000110635 -0.000566484 72 1 0.000385379 0.000106157 -0.000118567 73 1 0.000127313 -0.000035432 -0.000079295 74 6 0.000284221 0.000570972 0.001394593 75 8 -0.000086746 -0.000346914 -0.000592145 76 6 -0.000078994 0.000040688 -0.000371840 77 1 0.000004045 -0.000176539 0.000018076 78 1 0.000044870 0.000010950 -0.000056104 79 1 -0.000096973 0.000173992 -0.000086657 80 7 -0.000008067 -0.000216842 0.000380629 81 1 -0.000052283 -0.000086511 -0.000047848 82 1 -0.000040651 0.000036584 -0.000075172 83 6 0.001268638 0.001234109 -0.000111100 84 8 -0.000590776 -0.000304933 0.000205529 85 6 -0.000493430 -0.000511852 0.000007273 86 1 -0.000009563 0.000089614 0.000134962 87 1 -0.000247348 0.000149803 -0.000055714 88 1 -0.000030856 0.000089225 -0.000052882 89 7 -0.000009991 -0.000091057 0.000275163 90 1 0.000096669 -0.000050288 0.000005919 91 1 0.000015914 0.000054271 -0.000025911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394593 RMS 0.000338832 Leave Link 716 at Sun Jan 5 01:05:03 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 0.007006897 RMS 0.000779674 Search for a local minimum. Step number 73 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .77967D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 57 62 63 56 68 66 70 69 72 73 DE= 8.74D-05 DEPred=-2.06D-04 R=-4.25D-01 Trust test=-4.25D-01 RLast= 4.76D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 ITU= -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 ITU= -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00000 0.00111 0.00177 0.00182 0.00224 Eigenvalues --- 0.00334 0.00360 0.00411 0.00445 0.00470 Eigenvalues --- 0.00495 0.00520 0.00561 0.00629 0.00660 Eigenvalues --- 0.00684 0.00723 0.00800 0.00871 0.00920 Eigenvalues --- 0.01074 0.01174 0.01274 0.01336 0.01361 Eigenvalues --- 0.01421 0.01444 0.01495 0.01502 0.01621 Eigenvalues --- 0.01765 0.01797 0.01891 0.01928 0.02000 Eigenvalues --- 0.02074 0.02120 0.02132 0.02179 0.02188 Eigenvalues --- 0.02260 0.02284 0.02362 0.02388 0.02402 Eigenvalues --- 0.02422 0.02447 0.02480 0.02495 0.02547 Eigenvalues --- 0.02569 0.02624 0.02840 0.02994 0.03168 Eigenvalues --- 0.03173 0.03445 0.03482 0.03749 0.03974 Eigenvalues --- 0.04057 0.04144 0.04304 0.04417 0.04682 Eigenvalues --- 0.04821 0.04994 0.05084 0.05256 0.05396 Eigenvalues --- 0.05434 0.05540 0.05903 0.05943 0.06016 Eigenvalues --- 0.06071 0.06364 0.06404 0.06582 0.06656 Eigenvalues --- 0.06934 0.06960 0.07000 0.07034 0.07294 Eigenvalues --- 0.07445 0.07580 0.07589 0.07637 0.07749 Eigenvalues --- 0.08234 0.09484 0.09575 0.09699 0.10627 Eigenvalues --- 0.11166 0.11459 0.11807 0.12117 0.12702 Eigenvalues --- 0.12992 0.13257 0.13918 0.14296 0.14615 Eigenvalues --- 0.14849 0.15039 0.15396 0.15664 0.15715 Eigenvalues --- 0.15859 0.15903 0.15916 0.15940 0.15968 Eigenvalues --- 0.15976 0.15988 0.15990 0.15997 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16018 0.16023 0.16038 0.16052 0.16063 Eigenvalues --- 0.16083 0.16126 0.16228 0.16312 0.16550 Eigenvalues --- 0.16678 0.17255 0.17556 0.17853 0.18301 Eigenvalues --- 0.18644 0.19258 0.19793 0.20511 0.20831 Eigenvalues --- 0.21365 0.21574 0.22022 0.22149 0.22253 Eigenvalues --- 0.22501 0.22834 0.22955 0.23282 0.23645 Eigenvalues --- 0.23719 0.23800 0.24213 0.24560 0.24688 Eigenvalues --- 0.24921 0.24943 0.25032 0.25085 0.25140 Eigenvalues --- 0.25264 0.25350 0.25448 0.25489 0.25693 Eigenvalues --- 0.25911 0.26190 0.26468 0.28585 0.28821 Eigenvalues --- 0.29065 0.29267 0.29351 0.29781 0.29936 Eigenvalues --- 0.30610 0.31170 0.31524 0.31534 0.31566 Eigenvalues --- 0.31724 0.31933 0.32586 0.33314 0.33404 Eigenvalues --- 0.34108 0.34607 0.34698 0.34787 0.34796 Eigenvalues --- 0.34807 0.34812 0.34812 0.34813 0.34816 Eigenvalues --- 0.34818 0.34836 0.34887 0.35298 0.35714 Eigenvalues --- 0.35840 0.35949 0.35956 0.36000 0.36029 Eigenvalues --- 0.36031 0.36044 0.36093 0.36105 0.36109 Eigenvalues --- 0.36139 0.36165 0.36288 0.36418 0.36878 Eigenvalues --- 0.37656 0.39135 0.40626 0.43436 0.43862 Eigenvalues --- 0.45036 0.45882 0.45969 0.45971 0.45976 Eigenvalues --- 0.45987 0.46020 0.46130 0.46556 0.47513 Eigenvalues --- 0.48119 0.49841 0.51233 0.51318 0.51375 Eigenvalues --- 0.51488 0.51715 0.53040 0.53573 0.54067 Eigenvalues --- 0.54242 0.54821 0.54978 0.55441 0.56085 Eigenvalues --- 0.56585 0.57738 0.58143 0.58484 0.64045 Eigenvalues --- 0.75058 0.91411 0.91584 0.92193 0.94038 Eigenvalues --- 0.96443 0.97410 0.97954 1.03971 1.36328 Eigenvalues --- 2.07315 2.43197 Eigenvalue 1 is 2.75D-06 Eigenvector: D207 D210 D205 D208 D206 1 0.22994 0.22870 0.22749 0.22625 0.22059 D209 D195 D193 D194 D198 1 0.21935 0.20420 0.19999 0.19537 0.19472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 RFO step: Lambda=-3.38286768D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=T DC= 8.74D-05 SmlDif= 1.00D-05 NRisDI= 2 DoIntr=T SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6240119266D-02 NUsed= 2 OKEnD=T EnDIS=T InvSVX: RCond= 1.04D-01 Info= 0 Equed=N FErr= 1.33D-15 BErr= 1.03D-16 IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.42594 0.57406 Iteration 1 RMS(Cart)= 0.09144251 RMS(Int)= 0.00079206 Iteration 2 RMS(Cart)= 0.00384525 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 ITry= 1 IFail=0 DXMaxC= 4.41D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75365 0.00032 0.00060 0.00000 0.00060 2.75426 R2 1.91113 0.00025 0.00022 0.00000 0.00022 1.91136 R3 2.57424 0.00028 0.00039 0.00000 0.00039 2.57463 R4 2.89282 0.00083 0.00108 0.00000 0.00108 2.89390 R5 2.92358 -0.00187 -0.00190 0.00000 -0.00190 2.92168 R6 2.06443 -0.00009 -0.00007 0.00000 -0.00007 2.06436 R7 2.35250 0.00046 -0.00023 0.00000 -0.00023 2.35227 R8 2.53074 0.00023 -0.00014 0.00000 -0.00014 2.53060 R9 3.49771 -0.00009 0.00053 0.00000 0.00053 3.49824 R10 2.06688 0.00001 -0.00003 0.00000 -0.00003 2.06686 R11 2.06620 -0.00013 -0.00002 0.00000 -0.00002 2.06619 R12 4.42692 -0.00172 -0.00517 0.00000 -0.00517 4.42175 R13 2.76400 -0.00035 -0.00075 0.00000 -0.00075 2.76324 R14 1.92187 0.00024 0.00019 0.00000 0.00019 1.92206 R15 2.57348 -0.00087 -0.00108 0.00000 -0.00108 2.57240 R16 2.91809 -0.00047 -0.00031 0.00000 -0.00031 2.91779 R17 2.91186 0.00023 0.00087 0.00000 0.00087 2.91273 R18 2.06090 -0.00007 -0.00017 0.00000 -0.00017 2.06073 R19 2.32722 -0.00034 0.00000 0.00000 0.00000 2.32722 R20 2.56282 0.00064 -0.00026 0.00000 -0.00026 2.56257 R21 3.49474 0.00135 0.00220 0.00000 0.00220 3.49694 R22 2.06908 -0.00011 -0.00015 0.00000 -0.00015 2.06893 R23 2.06407 0.00005 -0.00036 0.00000 -0.00036 2.06370 R24 4.39935 -0.00081 0.00373 0.00000 0.00373 4.40308 R25 2.74914 -0.00008 0.00001 0.00000 0.00001 2.74915 R26 1.91156 0.00019 0.00014 0.00000 0.00014 1.91170 R27 2.58790 -0.00014 -0.00031 0.00000 -0.00031 2.58759 R28 2.91206 -0.00044 -0.00006 0.00000 -0.00006 2.91201 R29 2.93753 -0.00050 -0.00055 0.00000 -0.00055 2.93698 R30 2.06817 -0.00007 -0.00035 0.00000 -0.00035 2.06782 R31 2.33856 -0.00043 -0.00012 0.00000 -0.00012 2.33844 R32 2.53965 -0.00005 0.00019 0.00000 0.00019 2.53984 R33 2.82293 0.00045 0.00024 0.00000 0.00024 2.82318 R34 2.07353 -0.00005 -0.00012 0.00000 -0.00012 2.07340 R35 2.07010 -0.00015 -0.00019 0.00000 -0.00019 2.06992 R36 2.61685 0.00029 0.00043 0.00000 0.00043 2.61728 R37 2.59280 -0.00032 -0.00028 0.00000 -0.00028 2.59253 R38 2.55216 0.00052 0.00043 0.00000 0.00043 2.55259 R39 1.91265 0.00010 0.00010 0.00000 0.00010 1.91276 R40 2.61232 0.00012 -0.00020 0.00000 -0.00020 2.61213 R41 2.04124 -0.00003 0.00001 0.00000 0.00001 2.04125 R42 2.50571 -0.00018 -0.00008 0.00000 -0.00008 2.50564 R43 2.04031 -0.00001 -0.00000 0.00000 -0.00000 2.04031 R44 4.02006 0.00030 0.00492 0.00000 0.00492 4.02498 R45 2.74331 -0.00001 0.00039 0.00000 0.00039 2.74370 R46 1.92789 0.00019 0.00024 0.00000 0.00024 1.92813 R47 2.58805 0.00056 0.00047 0.00000 0.00047 2.58852 R48 2.91826 -0.00028 -0.00044 0.00000 -0.00044 2.91782 R49 2.93040 0.00039 0.00003 0.00000 0.00003 2.93043 R50 2.06953 -0.00000 0.00001 0.00000 0.00001 2.06954 R51 2.32837 -0.00006 -0.00009 0.00000 -0.00009 2.32828 R52 2.55009 0.00019 0.00042 0.00000 0.00042 2.55051 R53 2.82437 0.00000 -0.00026 0.00000 -0.00026 2.82410 R54 2.07103 0.00011 0.00006 0.00000 0.00006 2.07110 R55 2.06590 0.00003 0.00000 0.00000 0.00000 2.06591 R56 2.61784 -0.00010 0.00004 0.00000 0.00004 2.61788 R57 2.59227 0.00048 -0.00008 0.00000 -0.00008 2.59218 R58 2.55362 -0.00010 0.00019 0.00000 0.00019 2.55382 R59 1.91260 0.00005 0.00004 0.00000 0.00004 1.91264 R60 2.61253 -0.00003 -0.00003 0.00000 -0.00003 2.61250 R61 2.03933 0.00000 -0.00004 0.00000 -0.00004 2.03929 R62 2.50798 0.00001 -0.00009 0.00000 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0.01186 -0.00049 -0.00095 0.00000 -0.00095 0.01090 D109 -3.12244 -0.00001 0.00173 0.00000 0.00173 -3.12071 D110 3.10345 0.00096 0.00651 0.00000 0.00651 3.10996 D111 -0.02379 0.00012 0.00291 0.00000 0.00291 -0.02088 D112 -0.01649 0.00069 0.00229 0.00000 0.00229 -0.01420 D113 3.13946 -0.00016 -0.00131 0.00000 -0.00131 3.13815 D114 -0.00292 0.00011 -0.00078 0.00000 -0.00078 -0.00370 D115 3.13883 0.00043 0.00177 0.00000 0.00177 3.14060 D116 3.13149 -0.00036 -0.00341 0.00000 -0.00341 3.12808 D117 -0.00994 -0.00004 -0.00086 0.00000 -0.00086 -0.01080 D118 0.01506 -0.00063 -0.00280 0.00000 -0.00280 0.01227 D119 -2.94839 -0.00090 -0.00035 0.00000 -0.00035 -2.94875 D120 -3.13968 0.00015 0.00050 0.00000 0.00050 -3.13919 D121 0.18004 -0.00012 0.00294 0.00000 0.00294 0.18299 D122 -0.00730 0.00031 0.00217 0.00000 0.00217 -0.00513 D123 2.95981 0.00044 0.00007 0.00000 0.00007 2.95988 D124 3.13413 -0.00001 -0.00044 0.00000 -0.00044 3.13369 D125 -0.18194 0.00011 -0.00254 0.00000 -0.00254 -0.18449 D126 -0.69945 -0.00157 -0.01940 0.00000 -0.01940 -0.71884 D127 -3.09830 0.00206 -0.01159 0.00000 -0.01159 -3.10989 D128 1.19255 0.00106 -0.01740 0.00000 -0.01740 1.17515 D129 2.65294 -0.00180 -0.01667 0.00000 -0.01667 2.63627 D130 0.25408 0.00182 -0.00886 0.00000 -0.00886 0.24522 D131 -1.73826 0.00083 -0.01467 0.00000 -0.01467 -1.75292 D132 1.51780 0.00002 -0.00946 0.00000 -0.00946 1.50835 D133 -0.65588 0.00010 -0.00914 0.00000 -0.00914 -0.66502 D134 -2.73680 -0.00013 -0.00972 0.00000 -0.00972 -2.74652 D135 -1.91118 0.00008 -0.01295 0.00000 -0.01295 -1.92413 D136 2.19832 0.00015 -0.01263 0.00000 -0.01263 2.18569 D137 0.11741 -0.00007 -0.01321 0.00000 -0.01321 0.10420 D138 0.12043 0.00016 0.00403 0.00000 0.00403 0.12446 D139 -3.04222 -0.00037 0.00065 0.00000 0.00065 -3.04158 D140 2.97496 0.00025 0.00048 0.00000 0.00048 2.97544 D141 -0.18769 -0.00027 -0.00290 0.00000 -0.00290 -0.19059 D142 -3.04280 -0.00051 0.00656 0.00000 0.00656 -3.03624 D143 0.11355 -0.00060 0.00621 0.00000 0.00621 0.11975 D144 -0.84368 0.00051 0.00671 0.00000 0.00671 -0.83698 D145 2.31266 0.00042 0.00635 0.00000 0.00635 2.31901 D146 1.20598 0.00012 0.00809 0.00000 0.00809 1.21407 D147 -1.92086 0.00002 0.00773 0.00000 0.00773 -1.91313 D148 -1.04906 0.00005 0.00445 0.00000 0.00445 -1.04462 D149 1.06462 0.00016 0.00317 0.00000 0.00317 1.06779 D150 3.07657 0.00016 0.00327 0.00000 0.00327 3.07984 D151 3.00764 0.00010 0.00551 0.00000 0.00551 3.01315 D152 -1.16186 0.00022 0.00423 0.00000 0.00423 -1.15763 D153 0.85008 0.00021 0.00433 0.00000 0.00433 0.85441 D154 0.99934 0.00017 0.00391 0.00000 0.00391 1.00324 D155 3.11302 0.00028 0.00263 0.00000 0.00263 3.11565 D156 -1.15822 0.00028 0.00273 0.00000 0.00273 -1.15549 D157 0.00022 -0.00004 -0.00332 0.00000 -0.00332 -0.00310 D158 3.10163 0.00004 0.00081 0.00000 0.00081 3.10244 D159 -3.12606 -0.00014 -0.00370 0.00000 -0.00370 -3.12976 D160 -0.02465 -0.00006 0.00043 0.00000 0.00043 -0.02422 D161 -1.56353 0.00115 0.00932 0.00000 0.00932 -1.55421 D162 1.54135 0.00111 0.01070 0.00000 0.01070 1.55205 D163 2.60479 0.00038 0.00961 0.00000 0.00961 2.61439 D164 -0.57351 0.00035 0.01098 0.00000 0.01098 -0.56253 D165 0.55998 0.00055 0.01078 0.00000 0.01078 0.57076 D166 -2.61832 0.00052 0.01215 0.00000 0.01215 -2.60617 D167 3.11295 -0.00014 0.00238 0.00000 0.00238 3.11533 D168 -0.03576 0.00001 -0.00024 0.00000 -0.00024 -0.03600 D169 0.00000 -0.00012 0.00133 0.00000 0.00133 0.00133 D170 3.13447 0.00004 -0.00128 0.00000 -0.00128 3.13319 D171 -3.10904 -0.00006 -0.00291 0.00000 -0.00291 -3.11194 D172 0.01519 0.00005 -0.00290 0.00000 -0.00290 0.01229 D173 0.00117 -0.00010 -0.00171 0.00000 -0.00171 -0.00054 D174 3.12540 0.00001 -0.00170 0.00000 -0.00170 3.12369 D175 -0.00123 0.00031 -0.00047 0.00000 -0.00047 -0.00170 D176 3.13376 0.00007 0.00056 0.00000 0.00056 3.13432 D177 -3.13580 0.00016 0.00212 0.00000 0.00211 -3.13369 D178 -0.00082 -0.00008 0.00315 0.00000 0.00315 0.00233 D179 -0.00192 0.00029 0.00147 0.00000 0.00147 -0.00046 D180 -3.13920 0.00025 0.00374 0.00000 0.00374 -3.13546 D181 -3.12738 0.00018 0.00146 0.00000 0.00146 -3.12592 D182 0.01853 0.00014 0.00373 0.00000 0.00374 0.02226 D183 0.00191 -0.00036 -0.00059 0.00000 -0.00059 0.00132 D184 3.13925 -0.00032 -0.00287 0.00000 -0.00286 3.13639 D185 -3.13289 -0.00011 -0.00165 0.00000 -0.00165 -3.13454 D186 0.00445 -0.00007 -0.00392 0.00000 -0.00392 0.00053 D187 1.75023 0.00198 0.00045 0.00000 0.00046 1.75069 D188 -2.15707 -0.00146 -0.00075 0.00000 -0.00076 -2.15783 D189 -0.23547 0.00125 0.00317 0.00000 0.00317 -0.23230 D190 -1.38622 0.00193 0.00318 0.00000 0.00318 -1.38304 D191 0.98966 -0.00151 0.00197 0.00000 0.00197 0.99163 D192 2.91127 0.00120 0.00589 0.00000 0.00589 2.91716 D193 -2.32143 0.00007 0.03418 0.00000 0.03418 -2.28725 D194 -0.19486 0.00009 0.03358 0.00000 0.03358 -0.16129 D195 1.91918 0.00013 0.03516 0.00000 0.03516 1.95433 D196 0.83249 -0.00009 0.03126 0.00000 0.03126 0.86375 D197 2.95906 -0.00006 0.03066 0.00000 0.03066 2.98972 D198 -1.21009 -0.00002 0.03224 0.00000 0.03224 -1.17785 D199 -2.19442 0.00008 -0.00129 0.00000 -0.00129 -2.19571 D200 -0.07061 0.00009 -0.00144 0.00000 -0.00144 -0.07205 D201 2.04931 0.00007 -0.00143 0.00000 -0.00142 2.04789 D202 0.95581 -0.00007 -0.00232 0.00000 -0.00232 0.95349 D203 3.07962 -0.00006 -0.00247 0.00000 -0.00247 3.07715 D204 -1.08364 -0.00007 -0.00246 0.00000 -0.00246 -1.08609 D205 -2.34679 0.00017 0.07178 0.00000 0.07178 -2.27501 D206 -0.22027 0.00026 0.07072 0.00000 0.07072 -0.14955 D207 1.89210 0.00019 0.07323 0.00000 0.07323 1.96533 D208 0.80641 -0.00025 0.06486 0.00000 0.06486 0.87127 D209 2.93292 -0.00016 0.06380 0.00000 0.06379 2.99672 D210 -1.23789 -0.00023 0.06631 0.00000 0.06631 -1.17158 D211 -1.82360 0.00017 -0.00713 0.00000 -0.00713 -1.83072 D212 0.28630 0.00029 -0.00576 0.00000 -0.00576 0.28054 D213 2.42004 0.00021 -0.00688 0.00000 -0.00688 2.41316 D214 1.29705 -0.00035 -0.01049 0.00000 -0.01049 1.28656 D215 -2.87623 -0.00024 -0.00912 0.00000 -0.00912 -2.88536 D216 -0.74250 -0.00031 -0.01024 0.00000 -0.01024 -0.75273 Item Value Threshold Converged? Maximum Force 0.007007 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.440958 0.001800 NO RMS Displacement 0.090950 0.001200 NO Predicted change in Energy=-1.118520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:05:04 2025, MaxMem= 4026531840 cpu: 3.0 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.171336 5.039493 -0.640252 2 6 0 1.939503 5.054281 -1.419127 3 6 0 1.489655 6.514793 -1.517543 4 8 0 1.371963 7.200692 -0.485490 5 6 0 0.852395 4.173254 -0.761575 6 16 0 -0.652816 3.986972 -1.822960 7 1 0 3.226678 5.671279 0.147660 8 1 0 2.179340 4.649861 -2.405173 9 1 0 1.299264 3.190352 -0.587034 10 1 0 0.586899 4.598408 0.210142 11 7 0 -0.637009 9.018136 0.790193 12 6 0 -1.496006 8.025197 1.433896 13 6 0 -0.770763 7.323041 2.602234 14 8 0 -1.242059 7.328159 3.739984 15 6 0 -2.029367 7.055728 0.360855 16 16 0 -3.078050 5.688516 1.035658 17 1 0 0.092787 8.669609 0.173394 18 1 0 -2.320513 8.572232 1.892274 19 1 0 -2.614347 7.645803 -0.352074 20 1 0 -1.190324 6.621144 -0.186637 21 7 0 -2.860957 -3.645641 1.996498 22 6 0 -3.208714 -2.244805 1.814478 23 6 0 -4.058716 -1.997867 0.553091 24 8 0 -4.842857 -1.041227 0.517797 25 6 0 -1.902175 -1.403294 1.797105 26 6 0 -2.107628 0.071279 1.673248 27 7 0 -2.643404 0.866435 2.672705 28 6 0 -1.864597 0.931905 0.632871 29 6 0 -2.719330 2.136429 2.218897 30 7 0 -2.257153 2.211437 0.978395 31 1 0 -1.883949 -3.907935 2.003330 32 1 0 -3.842644 -1.926104 2.647503 33 1 0 -1.354671 -1.634501 2.719399 34 1 0 -1.274760 -1.729435 0.960577 35 1 0 -2.925975 0.561694 3.595640 36 1 0 -1.444257 0.713327 -0.337869 37 1 0 -3.102840 2.961590 2.800060 38 7 0 -7.353411 0.272107 -0.352591 39 6 0 -7.733972 0.462570 -1.740728 40 6 0 -8.654523 -0.639844 -2.307600 41 8 0 -8.953314 -0.646251 -3.502877 42 6 0 -6.495745 0.609413 -2.662656 43 6 0 -5.614562 1.765340 -2.315191 44 7 0 -5.769495 3.044911 -2.822946 45 6 0 -4.550223 1.857502 -1.454776 46 6 0 -4.827379 3.844731 -2.276095 47 7 0 -4.067535 3.152845 -1.436345 48 1 0 -6.536829 -0.305418 -0.150804 49 1 0 -8.322429 1.385670 -1.771880 50 1 0 -5.902048 -0.309822 -2.601852 51 1 0 -6.856978 0.684575 -3.691741 52 1 0 -6.463349 3.340060 -3.498113 53 1 0 -4.119607 1.078354 -0.844813 54 1 0 -4.723350 4.893747 -2.508886 55 30 0 -2.435499 3.898142 -0.309942 56 6 0 4.191898 4.173005 -0.892987 57 8 0 4.154691 3.359005 -1.818111 58 6 0 5.378053 4.267031 0.051228 59 1 0 6.296811 4.317827 -0.539977 60 1 0 5.334554 5.129190 0.722173 61 1 0 5.424111 3.354424 0.655422 62 7 0 1.269945 7.009614 -2.742354 63 1 0 1.313521 6.428049 -3.567130 64 1 0 0.926369 7.956962 -2.844212 65 6 0 -0.813324 10.360364 0.932857 66 8 0 -1.691802 10.856809 1.643126 67 6 0 0.151679 11.226827 0.139013 68 1 0 0.642595 11.927766 0.821306 69 1 0 0.915495 10.653958 -0.393945 70 1 0 -0.416849 11.819013 -0.585967 71 7 0 0.400798 6.714327 2.292740 72 1 0 0.829248 6.781642 1.372862 73 1 0 0.934706 6.296487 3.043365 74 6 0 -3.800290 -4.547672 2.419532 75 8 0 -4.982375 -4.227603 2.538658 76 6 0 -3.291858 -5.941627 2.731645 77 1 0 -3.924667 -6.672237 2.220076 78 1 0 -2.250913 -6.099658 2.437938 79 1 0 -3.384385 -6.119968 3.808478 80 7 0 -3.843632 -2.823380 -0.485497 81 1 0 -3.257449 -3.641028 -0.388759 82 1 0 -4.384045 -2.712803 -1.333260 83 6 0 -7.828156 1.088772 0.639372 84 8 0 -8.694938 1.941713 0.439901 85 6 0 -7.234133 0.847739 2.015948 86 1 0 -7.972830 0.324925 2.634856 87 1 0 -6.317470 0.254600 1.983398 88 1 0 -7.035463 1.814076 2.487801 89 7 0 -9.103501 -1.551451 -1.419339 90 1 0 -8.842008 -1.503994 -0.445285 91 1 0 -9.737070 -2.276457 -1.727214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0683518 0.0271135 0.0235515 Leave Link 202 at Sun Jan 5 01:05:04 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7571.9546656749 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6797 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.60D-11 GePol: Maximum weight of points = 0.20613 GePol: Number of points with low weight = 475 GePol: Fraction of low-weight points (<1% of avg) = 6.99% GePol: Cavity surface area = 862.180 Ang**2 GePol: Cavity volume = 970.494 Ang**3 Leave Link 301 at Sun Jan 5 01:05:04 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26956 LenP2D= 82687. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:05:05 2025, MaxMem= 4026531840 cpu: 21.6 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:05:05 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.014857 -0.009505 0.026618 Rot= 1.000000 -0.000051 0.000293 0.000440 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39245213859 Leave Link 401 at Sun Jan 5 01:05:08 2025, MaxMem= 4026531840 cpu: 67.4 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138597627. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 6786. Iteration 1 A*A^-1 deviation from orthogonality is 4.13D-15 for 4252 371. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 6786. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 6783 6692. E= -3298.67199679109 DIIS: error= 2.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.67199679109 IErMin= 1 ErrMin= 2.27D-03 ErrMax= 2.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-03 BMatP= 9.52D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.760 Goal= None Shift= 0.000 GapD= 0.760 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.94D-04 MaxDP=1.20D-02 OVMax= 1.94D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.94D-04 CP: 1.00D+00 E= -3298.68907556221 Delta-E= -0.017078771121 Rises=F Damp=F DIIS: error= 3.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68907556221 IErMin= 2 ErrMin= 3.35D-04 ErrMax= 3.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 9.52D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.35D-03 Coeff-Com: -0.686D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.683D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=1.80D-03 DE=-1.71D-02 OVMax= 4.09D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.60D-05 CP: 1.00D+00 1.09D+00 E= -3298.68922618195 Delta-E= -0.000150619740 Rises=F Damp=F DIIS: error= 2.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68922618195 IErMin= 3 ErrMin= 2.66D-04 ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-05 BMatP= 1.18D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: -0.404D-01 0.556D+00 0.485D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.403D-01 0.554D+00 0.486D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=1.74D-03 DE=-1.51D-04 OVMax= 2.33D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 1.10D+00 6.41D-01 E= -3298.68929062336 Delta-E= -0.000064441410 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68929062336 IErMin= 4 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 8.81D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: -0.112D-01 0.139D+00 0.298D+00 0.574D+00 Coeff-En: 0.000D+00 0.000D+00 0.130D+00 0.870D+00 Coeff: -0.112D-01 0.139D+00 0.297D+00 0.575D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=5.00D-04 DE=-6.44D-05 OVMax= 8.20D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.87D-06 CP: 1.00D+00 1.10D+00 6.94D-01 7.30D-01 E= -3298.68930186113 Delta-E= -0.000011237767 Rises=F Damp=F DIIS: error= 3.77D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68930186113 IErMin= 5 ErrMin= 3.77D-05 ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-02 0.194D-01 0.113D+00 0.305D+00 0.565D+00 Coeff: -0.210D-02 0.194D-01 0.113D+00 0.305D+00 0.565D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.99D-04 DE=-1.12D-05 OVMax= 2.24D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.10D+00 7.11D-01 7.84D-01 7.61D-01 E= -3298.68930282515 Delta-E= -0.000000964019 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68930282515 IErMin= 6 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.677D-03-0.135D-01 0.123D-01 0.706D-01 0.305D+00 0.625D+00 Coeff: 0.677D-03-0.135D-01 0.123D-01 0.706D-01 0.305D+00 0.625D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.36D-07 MaxDP=5.39D-05 DE=-9.64D-07 OVMax= 8.39D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.19D-07 CP: 1.00D+00 1.10D+00 7.21D-01 7.95D-01 7.86D-01 CP: 7.16D-01 E= -3298.68930296251 Delta-E= -0.000000137361 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68930296251 IErMin= 7 ErrMin= 2.05D-06 ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-09 BMatP= 1.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D-03-0.670D-02-0.788D-03 0.134D-01 0.965D-01 0.260D+00 Coeff-Com: 0.637D+00 Coeff: 0.396D-03-0.670D-02-0.788D-03 0.134D-01 0.965D-01 0.260D+00 Coeff: 0.637D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=2.18D-05 DE=-1.37D-07 OVMax= 2.14D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.10D+00 7.20D-01 7.99D-01 8.05D-01 CP: 7.27D-01 8.60D-01 E= -3298.68930296854 Delta-E= -0.000000006026 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68930296854 IErMin= 8 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 6.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.172D-02-0.196D-02-0.208D-02 0.108D-01 0.558D-01 Coeff-Com: 0.342D+00 0.597D+00 Coeff: 0.119D-03-0.172D-02-0.196D-02-0.208D-02 0.108D-01 0.558D-01 Coeff: 0.342D+00 0.597D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.36D-08 MaxDP=7.59D-06 DE=-6.03D-09 OVMax= 1.22D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.26D-08 CP: 1.00D+00 1.10D+00 7.20D-01 7.99D-01 8.08D-01 CP: 7.47D-01 9.35D-01 7.55D-01 E= -3298.68930296927 Delta-E= -0.000000000729 Rises=F Damp=F DIIS: error= 7.50D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68930296927 IErMin= 9 ErrMin= 7.50D-07 ErrMax= 7.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-04-0.795D-04-0.111D-02-0.332D-02-0.773D-02-0.406D-02 Coeff-Com: 0.119D+00 0.372D+00 0.526D+00 Coeff: 0.168D-04-0.795D-04-0.111D-02-0.332D-02-0.773D-02-0.406D-02 Coeff: 0.119D+00 0.372D+00 0.526D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=3.70D-06 DE=-7.29D-10 OVMax= 4.96D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.10D+00 7.20D-01 7.99D-01 8.08D-01 CP: 7.53D-01 9.56D-01 8.02D-01 6.42D-01 E= -3298.68930296937 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68930296937 IErMin=10 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-11 BMatP= 2.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-05 0.210D-03-0.339D-03-0.155D-02-0.590D-02-0.105D-01 Coeff-Com: 0.140D-01 0.113D+00 0.286D+00 0.604D+00 Coeff: -0.794D-05 0.210D-03-0.339D-03-0.155D-02-0.590D-02-0.105D-01 Coeff: 0.140D-01 0.113D+00 0.286D+00 0.604D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.44D-09 MaxDP=1.00D-06 DE=-1.04D-10 OVMax= 1.16D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.83D-09 CP: 1.00D+00 1.10D+00 7.20D-01 7.99D-01 8.08D-01 CP: 7.51D-01 9.64D-01 8.26D-01 6.96D-01 6.60D-01 E= -3298.68930296950 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 2.50D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.68930296950 IErMin=11 ErrMin= 2.50D-08 ErrMax= 2.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 2.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-05 0.986D-04-0.960D-04-0.521D-03-0.223D-02-0.448D-02 Coeff-Com: 0.840D-04 0.320D-01 0.104D+00 0.281D+00 0.591D+00 Coeff: -0.445D-05 0.986D-04-0.960D-04-0.521D-03-0.223D-02-0.448D-02 Coeff: 0.840D-04 0.320D-01 0.104D+00 0.281D+00 0.591D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.77D-09 MaxDP=2.03D-07 DE=-1.26D-10 OVMax= 2.08D-07 Error on total polarization charges = 0.01303 SCF Done: E(RB3LYP) = -3298.68930297 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0283 KE= 3.207782539218D+03 PE=-2.291282287990D+04 EE= 8.834396372035D+03 Leave Link 502 at Sun Jan 5 01:06:28 2025, MaxMem= 4026531840 cpu: 1805.2 elap: 79.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:06:28 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= 42778 NPrTT= 267116 LenC2= 26956 LenP2D= 82687. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 305 Leave Link 701 at Sun Jan 5 01:06:31 2025, MaxMem= 4026531840 cpu: 71.0 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:06:31 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:06:44 2025, MaxMem= 4026531840 cpu: 303.0 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.30138737D+00-9.14213086D+00-1.46382937D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000315754 0.000000696 0.000021071 2 6 -0.000765646 -0.000302823 -0.000016241 3 6 0.000073099 0.000296548 -0.000075831 4 8 -0.000359290 0.000039121 0.000323502 5 6 0.000597608 -0.000214608 0.000036231 6 16 -0.000255486 0.000438536 -0.000129523 7 1 -0.000108277 0.000116317 0.000025249 8 1 0.000070486 0.000079015 0.000023873 9 1 -0.000012441 -0.000002465 -0.000003904 10 1 -0.000006227 -0.000012853 -0.000115025 11 7 -0.000709148 0.000041037 -0.000001902 12 6 0.000340363 0.000489001 0.000060198 13 6 -0.000114440 -0.000039608 0.000023512 14 8 0.000152098 0.000095402 0.000032205 15 6 0.000355585 -0.000188965 0.000089979 16 16 -0.000624212 -0.000030297 -0.000498808 17 1 0.000301464 0.000067051 0.000067922 18 1 0.000097116 0.000070285 -0.000046055 19 1 0.000008224 -0.000004590 0.000055207 20 1 -0.000081583 -0.000044310 -0.000031965 21 7 -0.000122742 0.000070041 -0.000308051 22 6 -0.000254243 -0.000040291 0.000138228 23 6 0.000519274 0.000280250 -0.000236268 24 8 -0.000058958 -0.000265532 0.000053107 25 6 0.000012928 -0.000183506 -0.000205747 26 6 0.000187721 0.000077443 -0.000138319 27 7 -0.000112063 -0.000046167 -0.000109737 28 6 -0.000429357 -0.000086969 -0.000046586 29 6 -0.000282212 0.000030604 -0.000160848 30 7 0.000490933 0.000169407 0.000542028 31 1 0.000065469 -0.000057098 -0.000037990 32 1 0.000076513 0.000053121 0.000071483 33 1 0.000013351 0.000026968 0.000006692 34 1 -0.000024754 -0.000046188 0.000089288 35 1 0.000018220 -0.000097687 0.000091129 36 1 0.000020860 0.000039222 0.000032133 37 1 0.000101994 0.000040628 0.000016058 38 7 -0.000309169 -0.000430606 -0.000057899 39 6 -0.000034223 0.000360985 -0.000019828 40 6 -0.000003946 0.000158329 -0.000074013 41 8 0.000068827 -0.000049797 0.000017861 42 6 0.000021210 -0.000274076 -0.000057580 43 6 0.000013511 0.000020432 -0.000156935 44 7 -0.000167972 0.000182742 0.000130367 45 6 0.000139131 -0.000050575 0.000162110 46 6 0.000038116 -0.000118788 0.000007633 47 7 -0.000409268 0.000253621 -0.000169390 48 1 0.000112304 -0.000119958 0.000058009 49 1 -0.000067114 -0.000035875 -0.000055179 50 1 0.000085654 0.000002838 0.000022999 51 1 -0.000035742 -0.000007178 -0.000025160 52 1 -0.000039569 -0.000057999 -0.000005594 53 1 -0.000053846 0.000057902 0.000062499 54 1 -0.000042478 0.000003026 0.000024742 55 30 0.000801659 -0.000603223 0.000274282 56 6 -0.000116120 -0.000376099 0.000271274 57 8 0.000122407 0.000095752 -0.000017933 58 6 -0.000069764 0.000125036 -0.000102301 59 1 0.000074315 -0.000003544 -0.000000420 60 1 0.000025173 -0.000034204 -0.000030876 61 1 0.000010198 -0.000042419 -0.000075606 62 7 -0.000142609 -0.000147988 0.000067315 63 1 -0.000021347 0.000033069 0.000016527 64 1 0.000043336 0.000033686 -0.000045832 65 6 0.000138489 -0.000514152 -0.000289011 66 8 -0.000050645 0.000077006 0.000159549 67 6 0.000065765 0.000003123 0.000014922 68 1 0.000020102 0.000021235 -0.000005116 69 1 -0.000021704 -0.000019264 0.000003022 70 1 -0.000003989 0.000016287 0.000014415 71 7 -0.000069272 -0.000085473 -0.000135537 72 1 0.000269237 0.000241668 -0.000196854 73 1 0.000017938 -0.000025648 -0.000002291 74 6 0.000274068 0.000398368 0.000976968 75 8 -0.000063300 -0.000207502 -0.000400293 76 6 -0.000011940 0.000006210 -0.000278532 77 1 -0.000010460 -0.000142363 0.000029378 78 1 -0.000015192 -0.000033372 -0.000024746 79 1 -0.000081386 0.000109898 -0.000051416 80 7 -0.000047276 -0.000081200 0.000247356 81 1 -0.000007312 -0.000025600 -0.000010456 82 1 -0.000023714 0.000022479 -0.000048434 83 6 0.000916382 0.000780717 -0.000217743 84 8 -0.000454082 -0.000161213 0.000188397 85 6 -0.000344414 -0.000331778 0.000012414 86 1 0.000028002 0.000046489 0.000105927 87 1 -0.000109716 0.000025198 -0.000019961 88 1 -0.000016896 0.000044908 -0.000042589 89 7 -0.000009297 0.000002369 0.000129035 90 1 0.000054593 -0.000023528 0.000005622 91 1 0.000015362 0.000023306 -0.000021392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976968 RMS 0.000211224 Leave Link 716 at Sun Jan 5 01:06:44 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002148555 RMS 0.000280665 Search for a local minimum. Step number 74 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28067D-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 58 60 61 62 63 64 65 56 67 68 66 71 69 72 73 74 DE= -1.30D-04 DEPred=-1.12D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 8.4090D-02 8.1951D-01 Trust test= 1.16D+00 RLast= 2.73D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 ITU= 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00002 0.00093 0.00154 0.00176 0.00218 Eigenvalues --- 0.00335 0.00356 0.00393 0.00432 0.00473 Eigenvalues --- 0.00494 0.00518 0.00566 0.00591 0.00661 Eigenvalues --- 0.00671 0.00723 0.00790 0.00844 0.00917 Eigenvalues --- 0.01052 0.01182 0.01319 0.01338 0.01360 Eigenvalues --- 0.01424 0.01446 0.01494 0.01496 0.01611 Eigenvalues --- 0.01748 0.01794 0.01890 0.01940 0.02051 Eigenvalues --- 0.02071 0.02128 0.02133 0.02180 0.02186 Eigenvalues --- 0.02259 0.02288 0.02361 0.02385 0.02393 Eigenvalues --- 0.02421 0.02450 0.02480 0.02493 0.02545 Eigenvalues --- 0.02569 0.02618 0.02825 0.03009 0.03138 Eigenvalues --- 0.03302 0.03439 0.03502 0.03783 0.04012 Eigenvalues --- 0.04080 0.04172 0.04311 0.04465 0.04722 Eigenvalues --- 0.04846 0.04974 0.05144 0.05260 0.05382 Eigenvalues --- 0.05449 0.05572 0.05921 0.05984 0.05992 Eigenvalues --- 0.06104 0.06395 0.06431 0.06627 0.06713 Eigenvalues --- 0.06935 0.06957 0.06994 0.07026 0.07365 Eigenvalues --- 0.07516 0.07583 0.07597 0.07637 0.07866 Eigenvalues --- 0.08158 0.09462 0.09582 0.09711 0.10569 Eigenvalues --- 0.11175 0.11478 0.11840 0.12007 0.12735 Eigenvalues --- 0.13023 0.13257 0.13824 0.14355 0.14690 Eigenvalues --- 0.14857 0.15081 0.15432 0.15696 0.15745 Eigenvalues --- 0.15864 0.15904 0.15931 0.15941 0.15970 Eigenvalues --- 0.15980 0.15989 0.15992 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16018 0.16026 0.16046 0.16050 0.16065 Eigenvalues --- 0.16095 0.16156 0.16241 0.16280 0.16664 Eigenvalues --- 0.16839 0.17164 0.17560 0.17862 0.18327 Eigenvalues --- 0.18545 0.19215 0.19882 0.20470 0.21037 Eigenvalues --- 0.21218 0.21928 0.22034 0.22144 0.22295 Eigenvalues --- 0.22745 0.22957 0.23047 0.23328 0.23593 Eigenvalues --- 0.23782 0.23840 0.24220 0.24464 0.24743 Eigenvalues --- 0.24892 0.24931 0.25030 0.25080 0.25127 Eigenvalues --- 0.25297 0.25383 0.25407 0.25464 0.25759 Eigenvalues --- 0.26118 0.26213 0.26342 0.28660 0.28942 Eigenvalues --- 0.29152 0.29271 0.29418 0.29850 0.30109 Eigenvalues --- 0.30789 0.31098 0.31518 0.31538 0.31567 Eigenvalues --- 0.31678 0.31993 0.32876 0.33303 0.33369 Eigenvalues --- 0.33939 0.34586 0.34656 0.34781 0.34789 Eigenvalues --- 0.34807 0.34812 0.34812 0.34813 0.34816 Eigenvalues --- 0.34817 0.34839 0.34857 0.35092 0.35713 Eigenvalues --- 0.35815 0.35926 0.35954 0.35990 0.36028 Eigenvalues --- 0.36029 0.36037 0.36091 0.36105 0.36108 Eigenvalues --- 0.36142 0.36178 0.36261 0.36335 0.36489 Eigenvalues --- 0.36942 0.39138 0.40399 0.43435 0.43802 Eigenvalues --- 0.45016 0.45916 0.45969 0.45971 0.45977 Eigenvalues --- 0.45983 0.46021 0.46120 0.46657 0.47503 Eigenvalues --- 0.48137 0.49030 0.51204 0.51264 0.51358 Eigenvalues --- 0.51477 0.51534 0.52734 0.53511 0.54073 Eigenvalues --- 0.54273 0.54741 0.54965 0.55255 0.56103 Eigenvalues --- 0.56422 0.57589 0.57668 0.58442 0.63730 Eigenvalues --- 0.73399 0.91434 0.91518 0.92188 0.93947 Eigenvalues --- 0.95828 0.97413 0.97921 1.05662 1.34025 Eigenvalues --- 2.19109 3.18712 Eigenvalue 1 is 1.77D-05 Eigenvector: D207 D205 D206 D210 D208 1 -0.22603 -0.22164 -0.21949 -0.21730 -0.21290 D209 D195 D193 D40 D194 1 -0.21075 -0.19164 -0.18710 -0.18636 -0.18518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 RFO step: Lambda=-1.33954245D-04. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-03 Rises=F DC= -1.30D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7239159589D-02 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 2.29D-03 Info= 0 Equed=N FErr= 6.32D-15 BErr= 7.29D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.47887 -0.18632 -0.29255 Iteration 1 RMS(Cart)= 0.02631913 RMS(Int)= 0.00007297 Iteration 2 RMS(Cart)= 0.00036086 RMS(Int)= 0.00001387 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001387 ITry= 1 IFail=0 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75426 0.00029 -0.00002 0.00066 0.00064 2.75490 R2 1.91136 0.00009 -0.00001 -0.00002 -0.00002 1.91133 R3 2.57463 0.00017 -0.00001 -0.00009 -0.00010 2.57453 R4 2.89390 0.00034 -0.00003 0.00074 0.00070 2.89460 R5 2.92168 -0.00083 0.00006 -0.00228 -0.00222 2.91946 R6 2.06436 -0.00004 0.00000 -0.00025 -0.00025 2.06411 R7 2.35227 0.00033 0.00001 0.00113 0.00113 2.35340 R8 2.53060 -0.00006 0.00000 -0.00036 -0.00035 2.53024 R9 3.49824 -0.00001 -0.00002 0.00108 0.00106 3.49930 R10 2.06686 -0.00000 0.00000 -0.00011 -0.00010 2.06675 R11 2.06619 -0.00010 0.00000 -0.00032 -0.00032 2.06587 R12 4.42175 -0.00055 0.00016 -0.00302 -0.00286 4.41889 R13 2.76324 -0.00036 0.00002 -0.00057 -0.00055 2.76269 R14 1.92206 0.00015 -0.00001 0.00053 0.00052 1.92258 R15 2.57240 -0.00044 0.00003 -0.00104 -0.00101 2.57139 R16 2.91779 -0.00017 0.00001 0.00052 0.00053 2.91831 R17 2.91273 0.00024 -0.00003 0.00263 0.00260 2.91533 R18 2.06073 -0.00006 0.00001 0.00003 0.00003 2.06076 R19 2.32722 -0.00002 -0.00000 0.00043 0.00043 2.32765 R20 2.56257 0.00020 0.00001 0.00049 0.00050 2.56306 R21 3.49694 0.00059 -0.00007 0.00285 0.00278 3.49973 R22 2.06893 -0.00004 0.00000 0.00003 0.00004 2.06897 R23 2.06370 -0.00003 0.00001 0.00037 0.00038 2.06408 R24 4.40308 -0.00026 -0.00011 0.00253 0.00241 4.40549 R25 2.74915 -0.00014 -0.00000 0.00012 0.00012 2.74927 R26 1.91170 0.00008 -0.00000 0.00016 0.00016 1.91186 R27 2.58759 -0.00007 0.00001 -0.00014 -0.00013 2.58746 R28 2.91201 -0.00022 0.00000 -0.00009 -0.00008 2.91192 R29 2.93698 -0.00023 0.00002 -0.00021 -0.00019 2.93679 R30 2.06782 0.00002 0.00001 0.00041 0.00042 2.06824 R31 2.33844 -0.00017 0.00000 -0.00000 0.00000 2.33844 R32 2.53984 -0.00010 -0.00001 0.00004 0.00004 2.53987 R33 2.82318 0.00015 -0.00001 -0.00002 -0.00003 2.82315 R34 2.07340 0.00001 0.00000 0.00029 0.00029 2.07370 R35 2.06992 -0.00007 0.00001 -0.00003 -0.00003 2.06989 R36 2.61728 0.00008 -0.00001 -0.00042 -0.00043 2.61685 R37 2.59253 -0.00019 0.00001 0.00027 0.00028 2.59281 R38 2.55259 0.00019 -0.00001 0.00005 0.00003 2.55263 R39 1.91276 0.00011 -0.00000 0.00019 0.00019 1.91294 R40 2.61213 0.00004 0.00001 0.00034 0.00035 2.61248 R41 2.04125 -0.00003 -0.00000 -0.00011 -0.00011 2.04114 R42 2.50564 -0.00009 0.00000 -0.00025 -0.00024 2.50540 R43 2.04031 0.00000 0.00000 -0.00001 -0.00001 2.04030 R44 4.02498 0.00014 -0.00015 -0.00229 -0.00244 4.02254 R45 2.74370 -0.00004 -0.00001 0.00026 0.00025 2.74395 R46 1.92813 0.00017 -0.00001 -0.00016 -0.00017 1.92796 R47 2.58852 0.00024 -0.00001 0.00030 0.00028 2.58881 R48 2.91782 -0.00017 0.00001 0.00006 0.00007 2.91789 R49 2.93043 0.00005 -0.00000 -0.00101 -0.00101 2.92941 R50 2.06954 0.00001 -0.00000 0.00002 0.00002 2.06956 R51 2.32828 -0.00003 0.00000 0.00005 0.00005 2.32833 R52 2.55051 0.00004 -0.00001 0.00013 0.00012 2.55063 R53 2.82410 0.00006 0.00001 -0.00033 -0.00033 2.82377 R54 2.07110 0.00005 -0.00000 0.00019 0.00019 2.07129 R55 2.06591 0.00004 -0.00000 0.00024 0.00024 2.06615 R56 2.61788 -0.00006 -0.00000 0.00021 0.00021 2.61809 R57 2.59218 0.00033 0.00000 -0.00033 -0.00033 2.59185 R58 2.55382 -0.00012 -0.00001 0.00035 0.00034 2.55416 R59 1.91264 0.00001 -0.00000 -0.00005 -0.00005 1.91258 R60 2.61250 0.00007 0.00000 -0.00050 -0.00050 2.61200 R61 2.03929 -0.00003 0.00000 0.00011 0.00011 2.03940 R62 2.50789 0.00000 0.00000 -0.00024 -0.00024 2.50765 R63 2.04007 -0.00001 -0.00000 0.00000 0.00000 2.04007 R64 4.00327 0.00039 -0.00010 0.01006 0.00996 4.01323 R65 2.32968 -0.00006 0.00001 0.00012 0.00012 2.32981 R66 2.87048 -0.00008 0.00002 -0.00033 -0.00031 2.87017 R67 2.06683 0.00006 -0.00001 0.00041 0.00040 2.06723 R68 2.06610 -0.00004 0.00000 -0.00006 -0.00006 2.06604 R69 2.07011 -0.00000 0.00001 -0.00023 -0.00022 2.06989 R70 1.90888 -0.00004 0.00000 0.00028 0.00029 1.90916 R71 1.91403 0.00002 0.00000 0.00004 0.00004 1.91407 R72 2.33185 0.00016 -0.00001 0.00035 0.00034 2.33219 R73 2.87349 0.00003 -0.00000 0.00013 0.00013 2.87361 R74 2.06823 0.00002 0.00000 0.00018 0.00018 2.06840 R75 2.06632 -0.00001 -0.00000 -0.00000 -0.00000 2.06632 R76 2.06966 -0.00000 0.00000 -0.00011 -0.00010 2.06956 R77 1.92184 0.00030 -0.00000 0.00014 0.00014 1.92198 R78 1.91141 0.00002 -0.00000 -0.00014 -0.00014 1.91127 R79 2.32518 -0.00003 0.00000 0.00006 0.00006 2.32524 R80 2.86531 -0.00005 0.00001 -0.00001 -0.00000 2.86530 R81 2.06659 0.00009 -0.00002 0.00041 0.00039 2.06697 R82 2.06560 -0.00000 -0.00000 -0.00001 -0.00001 2.06559 R83 2.07004 -0.00006 0.00002 -0.00033 -0.00031 2.06973 R84 1.90995 0.00002 0.00000 -0.00003 -0.00003 1.90992 R85 1.91131 0.00006 -0.00000 -0.00003 -0.00003 1.91129 R86 2.32874 0.00018 0.00000 -0.00008 -0.00007 2.32867 R87 2.86960 -0.00011 0.00002 -0.00059 -0.00057 2.86903 R88 2.07186 0.00002 0.00000 0.00000 0.00001 2.07187 R89 2.06417 -0.00011 0.00001 -0.00003 -0.00002 2.06415 R90 2.06657 0.00002 -0.00001 0.00007 0.00006 2.06663 R91 1.90798 0.00001 -0.00000 0.00002 0.00002 1.90800 R92 1.91024 -0.00002 0.00000 -0.00002 -0.00002 1.91023 A1 2.04451 -0.00014 -0.00000 -0.00058 -0.00058 2.04393 A2 2.14173 0.00002 0.00002 0.00066 0.00068 2.14241 A3 2.09530 0.00012 -0.00001 0.00004 0.00003 2.09532 A4 1.86742 0.00034 -0.00000 -0.00068 -0.00069 1.86673 A5 1.94036 0.00006 0.00001 0.00114 0.00115 1.94151 A6 1.86821 -0.00017 0.00002 -0.00166 -0.00164 1.86657 A7 1.94363 -0.00072 -0.00003 0.00052 0.00049 1.94412 A8 1.93859 0.00018 0.00002 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-0.00025 0.00825 0.00800 -0.94667 D89 1.06412 -0.00004 -0.00026 0.00818 0.00791 1.07203 D90 0.99966 0.00026 -0.00028 0.01009 0.00981 1.00947 D91 -3.13902 0.00016 -0.00023 0.00891 0.00868 -3.13035 D92 -1.12024 0.00010 -0.00024 0.00883 0.00859 -1.11165 D93 -1.02174 0.00012 -0.00029 0.00941 0.00912 -1.01262 D94 1.12276 0.00002 -0.00024 0.00823 0.00799 1.13074 D95 3.14154 -0.00004 -0.00025 0.00816 0.00790 -3.13374 D96 0.15364 -0.00007 0.00006 -0.00654 -0.00647 0.14717 D97 3.12694 -0.00006 -0.00005 -0.00087 -0.00091 3.12603 D98 -3.04524 0.00009 -0.00002 -0.00193 -0.00195 -3.04719 D99 -0.07194 0.00009 -0.00013 0.00374 0.00361 -0.06833 D100 1.22131 0.00012 0.00001 -0.00048 -0.00047 1.22084 D101 -1.89994 0.00003 0.00016 0.00047 0.00063 -1.89932 D102 -0.89440 0.00009 -0.00001 0.00100 0.00099 -0.89341 D103 2.26754 0.00000 0.00014 0.00195 0.00208 2.26962 D104 -2.93079 0.00014 -0.00003 0.00104 0.00102 -2.92978 D105 0.23114 0.00005 0.00012 0.00199 0.00211 0.23325 D106 -3.11484 -0.00027 0.00015 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0.00001 0.00099 0.00102 3.13472 D125 -0.18449 -0.00003 0.00008 -0.01126 -0.01125 -0.19574 D126 -0.71884 -0.00042 0.00060 -0.00188 -0.00130 -0.72014 D127 -3.10989 0.00061 0.00035 -0.01337 -0.01302 -3.12291 D128 1.17515 0.00038 0.00053 -0.00806 -0.00752 1.16763 D129 2.63627 -0.00044 0.00051 0.01092 0.01142 2.64769 D130 0.24522 0.00059 0.00027 -0.00057 -0.00031 0.24492 D131 -1.75292 0.00036 0.00045 0.00473 0.00520 -1.74772 D132 1.50835 -0.00003 0.00029 -0.00673 -0.00643 1.50191 D133 -0.66502 0.00006 0.00028 -0.00765 -0.00737 -0.67239 D134 -2.74652 -0.00008 0.00030 -0.00678 -0.00648 -2.75299 D135 -1.92413 0.00002 0.00040 -0.00985 -0.00945 -1.93358 D136 2.18569 0.00011 0.00039 -0.01077 -0.01039 2.17531 D137 0.10420 -0.00004 0.00041 -0.00990 -0.00949 0.09470 D138 0.12446 0.00012 -0.00012 0.00698 0.00686 0.13132 D139 -3.04158 -0.00024 -0.00002 -0.00432 -0.00435 -3.04592 D140 2.97544 0.00017 -0.00001 0.00422 0.00421 2.97965 D141 -0.19059 -0.00019 0.00009 -0.00709 -0.00700 -0.19759 D142 -3.03624 -0.00014 -0.00020 -0.00271 -0.00291 -3.03915 D143 0.11975 -0.00019 -0.00019 -0.00633 -0.00652 0.11324 D144 -0.83698 0.00019 -0.00021 -0.00110 -0.00131 -0.83829 D145 2.31901 0.00014 -0.00020 -0.00472 -0.00492 2.31410 D146 1.21407 0.00003 -0.00025 -0.00174 -0.00199 1.21208 D147 -1.91313 -0.00002 -0.00024 -0.00536 -0.00559 -1.91872 D148 -1.04462 -0.00011 -0.00014 0.00590 0.00576 -1.03885 D149 1.06779 -0.00002 -0.00010 0.00720 0.00710 1.07490 D150 3.07984 -0.00002 -0.00010 0.00589 0.00579 3.08563 D151 3.01315 -0.00002 -0.00017 0.00462 0.00445 3.01760 D152 -1.15763 0.00008 -0.00013 0.00592 0.00579 -1.15184 D153 0.85441 0.00007 -0.00013 0.00461 0.00448 0.85889 D154 1.00324 0.00004 -0.00012 0.00466 0.00454 1.00778 D155 3.11565 0.00013 -0.00008 0.00596 0.00588 3.12154 D156 -1.15549 0.00013 -0.00008 0.00466 0.00457 -1.15092 D157 -0.00310 -0.00002 0.00010 0.00003 0.00013 -0.00297 D158 3.10244 0.00003 -0.00002 0.00352 0.00350 3.10593 D159 -3.12976 -0.00007 0.00011 -0.00373 -0.00361 -3.13337 D160 -0.02422 -0.00002 -0.00001 -0.00024 -0.00025 -0.02447 D161 -1.55421 0.00046 -0.00029 0.01078 0.01050 -1.54371 D162 1.55205 0.00047 -0.00033 0.01161 0.01128 1.56333 D163 2.61439 0.00013 -0.00030 0.00863 0.00833 2.62273 D164 -0.56253 0.00014 -0.00034 0.00945 0.00912 -0.55342 D165 0.57076 0.00018 -0.00033 0.00996 0.00963 0.58039 D166 -2.60617 0.00019 -0.00037 0.01079 0.01041 -2.59575 D167 3.11533 0.00006 -0.00007 0.00249 0.00242 3.11774 D168 -0.03600 0.00005 0.00001 -0.00038 -0.00037 -0.03637 D169 0.00133 0.00005 -0.00004 0.00182 0.00178 0.00311 D170 3.13319 0.00003 0.00004 -0.00105 -0.00100 3.13219 D171 -3.11194 -0.00015 0.00009 -0.00475 -0.00466 -3.11661 D172 0.01229 -0.00000 0.00009 0.00027 0.00036 0.01265 D173 -0.00054 -0.00015 0.00005 -0.00406 -0.00400 -0.00454 D174 3.12369 0.00000 0.00005 0.00096 0.00102 3.12471 D175 -0.00170 0.00007 0.00001 0.00114 0.00115 -0.00055 D176 3.13432 -0.00004 -0.00002 -0.00235 -0.00237 3.13195 D177 -3.13369 0.00009 -0.00007 0.00398 0.00392 -3.12977 D178 0.00233 -0.00002 -0.00010 0.00049 0.00040 0.00273 D179 -0.00046 0.00019 -0.00005 0.00480 0.00476 0.00430 D180 -3.13546 0.00025 -0.00011 0.00755 0.00744 -3.12802 D181 -3.12592 0.00005 -0.00005 0.00012 0.00008 -3.12584 D182 0.02226 0.00011 -0.00011 0.00287 0.00276 0.02502 D183 0.00132 -0.00016 0.00002 -0.00359 -0.00357 -0.00225 D184 3.13639 -0.00021 0.00009 -0.00632 -0.00623 3.13016 D185 -3.13454 -0.00004 0.00005 -0.00001 0.00004 -3.13450 D186 0.00053 -0.00009 0.00012 -0.00273 -0.00261 -0.00208 D187 1.75069 0.00069 -0.00001 -0.00299 -0.00307 1.74762 D188 -2.15783 -0.00066 0.00002 -0.01768 -0.01760 -2.17543 D189 -0.23230 0.00030 -0.00010 -0.01415 -0.01424 -0.24654 D190 -1.38304 0.00076 -0.00010 0.00029 0.00013 -1.38291 D191 0.99163 -0.00060 -0.00006 -0.01440 -0.01440 0.97723 D192 2.91716 0.00036 -0.00018 -0.01087 -0.01104 2.90612 D193 -2.28725 0.00005 -0.00105 0.00567 0.00462 -2.28263 D194 -0.16129 0.00008 -0.00103 0.00552 0.00449 -0.15680 D195 1.95433 0.00010 -0.00108 0.00714 0.00606 1.96039 D196 0.86375 -0.00007 -0.00096 0.00497 0.00401 0.86776 D197 2.98972 -0.00004 -0.00094 0.00482 0.00387 2.99359 D198 -1.17785 -0.00002 -0.00099 0.00644 0.00545 -1.17240 D199 -2.19571 0.00005 0.00004 0.00156 0.00160 -2.19411 D200 -0.07205 0.00005 0.00004 0.00128 0.00132 -0.07073 D201 2.04789 0.00005 0.00004 0.00248 0.00252 2.05041 D202 0.95349 -0.00003 0.00007 0.00207 0.00214 0.95563 D203 3.07715 -0.00003 0.00008 0.00178 0.00186 3.07901 D204 -1.08609 -0.00003 0.00008 0.00298 0.00306 -1.08304 D205 -2.27501 0.00009 -0.00221 0.00590 0.00370 -2.27131 D206 -0.14955 0.00016 -0.00217 0.00555 0.00338 -0.14618 D207 1.96533 0.00015 -0.00225 0.00673 0.00448 1.96981 D208 0.87127 -0.00019 -0.00199 0.00202 0.00003 0.87129 D209 2.99672 -0.00012 -0.00196 0.00167 -0.00029 2.99643 D210 -1.17158 -0.00014 -0.00204 0.00285 0.00081 -1.17077 D211 -1.83072 0.00012 0.00022 -0.00010 0.00011 -1.83061 D212 0.28054 0.00018 0.00018 0.00203 0.00220 0.28274 D213 2.41316 0.00014 0.00021 0.00106 0.00127 2.41444 D214 1.28656 -0.00023 0.00032 -0.01131 -0.01099 1.27557 D215 -2.88536 -0.00018 0.00028 -0.00918 -0.00890 -2.89426 D216 -0.75273 -0.00022 0.00031 -0.01015 -0.00983 -0.76256 Item Value Threshold Converged? Maximum Force 0.002149 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.122115 0.001800 NO RMS Displacement 0.026423 0.001200 NO Predicted change in Energy=-6.434069D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:06:44 2025, MaxMem= 4026531840 cpu: 3.0 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.164208 5.046246 -0.663681 2 6 0 1.926175 5.053799 -1.433410 3 6 0 1.470595 6.512886 -1.532394 4 8 0 1.366412 7.203170 -0.501089 5 6 0 0.847622 4.170709 -0.767355 6 16 0 -0.669647 3.990586 -1.813502 7 1 0 3.224698 5.684995 0.118199 8 1 0 2.162067 4.648254 -2.419800 9 1 0 1.295051 3.186798 -0.600449 10 1 0 0.591801 4.593337 0.207864 11 7 0 -0.626646 9.016087 0.797662 12 6 0 -1.477379 8.021513 1.449110 13 6 0 -0.741221 7.314337 2.607924 14 8 0 -1.191455 7.326756 3.754362 15 6 0 -2.022072 7.052110 0.379728 16 16 0 -3.085893 5.693902 1.053052 17 1 0 0.106266 8.670446 0.182480 18 1 0 -2.297116 8.567897 1.916770 19 1 0 -2.603025 7.644970 -0.334215 20 1 0 -1.187144 6.609031 -0.167647 21 7 0 -2.861897 -3.643470 2.011210 22 6 0 -3.206597 -2.242085 1.827099 23 6 0 -4.054916 -1.996371 0.564395 24 8 0 -4.850332 -1.049007 0.531214 25 6 0 -1.898575 -1.403065 1.809977 26 6 0 -2.102160 0.072579 1.696401 27 7 0 -2.633162 0.861418 2.703068 28 6 0 -1.862612 0.939833 0.660535 29 6 0 -2.709391 2.134618 2.258330 30 7 0 -2.249724 2.218064 1.017571 31 1 0 -1.885216 -3.907026 2.025139 32 1 0 -3.840399 -1.920629 2.659456 33 1 0 -1.348995 -1.640948 2.729520 34 1 0 -1.273767 -1.725120 0.969939 35 1 0 -2.911761 0.549702 3.624990 36 1 0 -1.447391 0.727709 -0.313769 37 1 0 -3.089438 2.955981 2.847091 38 7 0 -7.368135 0.267680 -0.372268 39 6 0 -7.729939 0.456915 -1.765717 40 6 0 -8.635514 -0.650279 -2.347310 41 8 0 -8.919389 -0.655476 -3.546251 42 6 0 -6.480964 0.613506 -2.670481 43 6 0 -5.607938 1.770286 -2.306405 44 7 0 -5.768676 3.054459 -2.800866 45 6 0 -4.547222 1.859715 -1.441516 46 6 0 -4.831763 3.853753 -2.243952 47 7 0 -4.069250 3.156305 -1.411457 48 1 0 -6.554651 -0.309415 -0.157600 49 1 0 -8.323449 1.376542 -1.803374 50 1 0 -5.884301 -0.303891 -2.609120 51 1 0 -6.830645 0.693004 -3.703357 52 1 0 -6.461808 3.351580 -3.475866 53 1 0 -4.112633 1.077196 -0.838626 54 1 0 -4.731566 4.905245 -2.467053 55 30 0 -2.431856 3.896153 -0.279326 56 6 0 4.184783 4.180254 -0.917774 57 8 0 4.142698 3.357848 -1.835308 58 6 0 5.379473 4.285181 0.014187 59 1 0 6.292399 4.337642 -0.586229 60 1 0 5.339116 5.150303 0.681456 61 1 0 5.436622 3.375244 0.621239 62 7 0 1.238883 7.002637 -2.756826 63 1 0 1.272952 6.417479 -3.579691 64 1 0 0.899354 7.951317 -2.860084 65 6 0 -0.802616 10.357540 0.942939 66 8 0 -1.678689 10.853506 1.656816 67 6 0 0.158457 11.226725 0.147181 68 1 0 0.652358 11.925502 0.829686 69 1 0 0.920162 10.656122 -0.391198 70 1 0 -0.413907 11.821656 -0.572430 71 7 0 0.419862 6.695223 2.279027 72 1 0 0.836760 6.765783 1.354019 73 1 0 0.961724 6.271361 3.020417 74 6 0 -3.804930 -4.542094 2.433044 75 8 0 -4.987139 -4.219487 2.544174 76 6 0 -3.303652 -5.937515 2.750130 77 1 0 -3.935407 -6.666764 2.234893 78 1 0 -2.261391 -6.100523 2.463928 79 1 0 -3.405475 -6.113758 3.826304 80 7 0 -3.829444 -2.816120 -0.476579 81 1 0 -3.232498 -3.626296 -0.383022 82 1 0 -4.368623 -2.706972 -1.325296 83 6 0 -7.854374 1.088384 0.610964 84 8 0 -8.720961 1.938496 0.399182 85 6 0 -7.285574 0.846720 1.997714 86 1 0 -8.037451 0.329215 2.605111 87 1 0 -6.370635 0.250241 1.982914 88 1 0 -7.091166 1.813473 2.470565 89 7 0 -9.085750 -1.570265 -1.468276 90 1 0 -8.834518 -1.525602 -0.491383 91 1 0 -9.707661 -2.300625 -1.787046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0682832 0.0270781 0.0235571 Leave Link 202 at Sun Jan 5 01:06:44 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7569.2946878318 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6810 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.19D-10 GePol: Maximum weight of points = 0.20604 GePol: Number of points with low weight = 481 GePol: Fraction of low-weight points (<1% of avg) = 7.06% GePol: Cavity surface area = 863.103 Ang**2 GePol: Cavity volume = 971.103 Ang**3 Leave Link 301 at Sun Jan 5 01:06:44 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26949 LenP2D= 82649. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:06:45 2025, MaxMem= 4026531840 cpu: 21.6 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:06:45 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000732 -0.000292 0.005037 Rot= 1.000000 -0.000117 0.000055 0.000021 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39251831920 Leave Link 401 at Sun Jan 5 01:06:48 2025, MaxMem= 4026531840 cpu: 67.4 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139128300. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 6792. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 4821 1251. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 6792. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 6540 1020. E= -3298.68733407284 DIIS: error= 7.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68733407284 IErMin= 1 ErrMin= 7.53D-04 ErrMax= 7.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 1.21D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.759 Goal= None Shift= 0.000 RMSDP=6.81D-05 MaxDP=3.59D-03 OVMax= 4.71D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.81D-05 CP: 1.00D+00 E= -3298.68930720208 Delta-E= -0.001973129240 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68930720208 IErMin= 2 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 1.21D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.569D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.568D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=1.24D-03 DE=-1.97D-03 OVMax= 2.03D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 1.07D+00 E= -3298.68931181412 Delta-E= -0.000004612037 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68931181412 IErMin= 2 ErrMin= 1.10D-04 ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-05 BMatP= 1.82D-05 IDIUse=3 WtCom= 4.15D-01 WtEn= 5.85D-01 Coeff-Com: -0.428D-01 0.635D+00 0.407D+00 Coeff-En: 0.000D+00 0.426D+00 0.574D+00 Coeff: -0.177D-01 0.513D+00 0.505D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.97D-06 MaxDP=1.29D-03 DE=-4.61D-06 OVMax= 2.32D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.06D-06 CP: 1.00D+00 1.09D+00 3.18D-01 E= -3298.68932804798 Delta-E= -0.000016233862 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68932804798 IErMin= 2 ErrMin= 1.10D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-06 BMatP= 1.82D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.114D-01 0.141D+00 0.353D+00 0.517D+00 Coeff-En: 0.000D+00 0.000D+00 0.276D+00 0.724D+00 Coeff: -0.114D-01 0.140D+00 0.353D+00 0.518D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=5.13D-04 DE=-1.62D-05 OVMax= 9.21D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 1.09D+00 5.56D-01 6.21D-01 E= -3298.68933492696 Delta-E= -0.000006878978 Rises=F Damp=F DIIS: error= 8.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68933492696 IErMin= 5 ErrMin= 8.86D-06 ErrMax= 8.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 8.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-02 0.259D-01 0.157D+00 0.274D+00 0.546D+00 Coeff: -0.285D-02 0.259D-01 0.157D+00 0.274D+00 0.546D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.97D-07 MaxDP=4.93D-05 DE=-6.88D-06 OVMax= 8.49D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.02D-07 CP: 1.00D+00 1.09D+00 5.61D-01 6.64D-01 6.92D-01 E= -3298.68933507869 Delta-E= -0.000000151729 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68933507869 IErMin= 6 ErrMin= 3.00D-06 ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-03-0.105D-01 0.251D-01 0.605D-01 0.284D+00 0.641D+00 Coeff: 0.320D-03-0.105D-01 0.251D-01 0.605D-01 0.284D+00 0.641D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=1.56D-05 DE=-1.52D-07 OVMax= 2.73D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.09D+00 5.67D-01 6.71D-01 7.48D-01 CP: 6.91D-01 E= -3298.68933509443 Delta-E= -0.000000015743 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68933509443 IErMin= 7 ErrMin= 2.14D-06 ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-03-0.817D-02 0.326D-02 0.156D-01 0.128D+00 0.378D+00 Coeff-Com: 0.484D+00 Coeff: 0.392D-03-0.817D-02 0.326D-02 0.156D-01 0.128D+00 0.378D+00 Coeff: 0.484D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.97D-08 MaxDP=7.23D-06 DE=-1.57D-08 OVMax= 8.41D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.84D-08 CP: 1.00D+00 1.09D+00 5.67D-01 6.73D-01 7.58D-01 CP: 7.26D-01 6.44D-01 E= -3298.68933509654 Delta-E= -0.000000002110 Rises=F Damp=F DIIS: error= 6.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68933509654 IErMin= 8 ErrMin= 6.56D-07 ErrMax= 6.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-10 BMatP= 2.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-03-0.296D-02-0.125D-02 0.964D-03 0.322D-01 0.120D+00 Coeff-Com: 0.257D+00 0.594D+00 Coeff: 0.165D-03-0.296D-02-0.125D-02 0.964D-03 0.322D-01 0.120D+00 Coeff: 0.257D+00 0.594D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=2.37D-06 DE=-2.11D-09 OVMax= 3.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.09D+00 5.67D-01 6.74D-01 7.62D-01 CP: 7.43D-01 7.03D-01 7.78D-01 E= -3298.68933509647 Delta-E= 0.000000000075 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3298.68933509654 IErMin= 9 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-11 BMatP= 2.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-04-0.167D-03-0.121D-02-0.215D-02-0.460D-02-0.271D-03 Coeff-Com: 0.543D-01 0.319D+00 0.636D+00 Coeff: 0.214D-04-0.167D-03-0.121D-02-0.215D-02-0.460D-02-0.271D-03 Coeff: 0.543D-01 0.319D+00 0.636D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.60D-09 MaxDP=7.99D-07 DE= 7.46D-11 OVMax= 1.06D-06 Error on total polarization charges = 0.01303 SCF Done: E(RB3LYP) = -3298.68933510 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0283 KE= 3.207772187393D+03 PE=-2.290746609382D+04 EE= 8.831709883499D+03 Leave Link 502 at Sun Jan 5 01:07:57 2025, MaxMem= 4026531840 cpu: 1549.1 elap: 69.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:07:57 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= 42778 NPrTT= 267116 LenC2= 26949 LenP2D= 82649. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 304 Leave Link 701 at Sun Jan 5 01:08:00 2025, MaxMem= 4026531840 cpu: 71.0 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:08:00 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:08:13 2025, MaxMem= 4026531840 cpu: 302.6 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.31605466D+00-9.14646945D+00-1.44756723D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000203966 -0.000006062 0.000073666 2 6 -0.000393195 -0.000180969 -0.000100557 3 6 0.000911255 0.000603093 0.000287935 4 8 -0.000497567 -0.000446776 -0.000290832 5 6 0.000216468 -0.000264534 0.000029670 6 16 0.000045321 0.000143911 0.000323091 7 1 -0.000087134 0.000128009 0.000054818 8 1 -0.000101867 0.000053101 -0.000177042 9 1 0.000031659 0.000016850 -0.000001958 10 1 0.000008993 -0.000063346 0.000005009 11 7 0.000160259 -0.000387207 0.000116458 12 6 -0.000741515 -0.000346758 -0.000070756 13 6 0.000603242 0.000666208 0.000236600 14 8 -0.000147316 -0.000157011 -0.000626854 15 6 0.000278456 0.000110732 0.000024898 16 16 0.000253437 0.000330042 -0.000357439 17 1 -0.000126165 -0.000110591 0.000041704 18 1 0.000076129 0.000059719 -0.000069825 19 1 0.000138169 0.000114132 0.000087811 20 1 -0.000298155 0.000063388 -0.000007064 21 7 0.000000914 -0.000025130 -0.000110504 22 6 -0.000147523 0.000181458 0.000271074 23 6 -0.000198676 0.000258552 0.000019796 24 8 0.000043266 -0.000020321 0.000018726 25 6 0.000105343 -0.000334571 -0.000049072 26 6 0.000091481 -0.000027616 -0.000531409 27 7 -0.000187352 -0.000052567 -0.000101286 28 6 -0.000224538 -0.000164056 0.000362994 29 6 -0.000043805 0.000314537 0.000159072 30 7 0.000023494 -0.000218739 -0.000317826 31 1 0.000016751 -0.000052901 -0.000013780 32 1 0.000081120 -0.000001112 -0.000124814 33 1 0.000027371 0.000134701 -0.000057472 34 1 -0.000059487 -0.000046503 0.000113434 35 1 -0.000034693 0.000082584 0.000055592 36 1 0.000104417 0.000015356 0.000038280 37 1 0.000091354 0.000077466 -0.000040570 38 7 -0.000009969 -0.000249663 0.000026292 39 6 -0.000187267 0.000434825 0.000102001 40 6 0.000278354 -0.000208974 -0.000069346 41 8 0.000014233 0.000146890 0.000119837 42 6 0.000123811 -0.000447437 -0.000345663 43 6 -0.000267736 0.000236949 -0.000121519 44 7 -0.000229720 0.000109921 0.000025359 45 6 0.000636005 -0.000210043 -0.000150412 46 6 0.000195864 -0.000478767 -0.000282485 47 7 -0.000323790 0.000478704 0.000780453 48 1 0.000308370 -0.000072012 -0.000117301 49 1 -0.000060124 -0.000072201 -0.000052575 50 1 0.000035453 0.000051261 0.000155342 51 1 0.000047756 0.000054776 -0.000020488 52 1 -0.000044617 0.000041831 0.000006929 53 1 -0.000152264 -0.000009485 0.000075933 54 1 -0.000056631 0.000002589 0.000069172 55 30 0.000035127 -0.000265550 0.000083606 56 6 0.000034139 -0.000459441 0.000145821 57 8 -0.000129085 0.000224194 -0.000064863 58 6 0.000133228 0.000181562 -0.000090265 59 1 -0.000062518 0.000017231 -0.000010615 60 1 -0.000046115 -0.000053942 0.000019833 61 1 -0.000022413 -0.000048011 0.000039721 62 7 -0.000229093 -0.000027602 0.000069331 63 1 0.000001265 0.000078939 0.000154790 64 1 -0.000088987 -0.000010248 0.000014509 65 6 -0.000192429 0.000202019 0.000019385 66 8 -0.000029497 -0.000108912 0.000101664 67 6 0.000138770 -0.000074500 0.000069056 68 1 0.000001747 -0.000039425 -0.000013200 69 1 -0.000043386 -0.000011629 -0.000058042 70 1 0.000010207 -0.000021615 -0.000049281 71 7 -0.000352032 -0.000196179 -0.000071119 72 1 0.000313177 0.000158721 -0.000173900 73 1 0.000141994 0.000078842 0.000095696 74 6 0.000010505 0.000117061 0.000400688 75 8 -0.000051400 -0.000035108 -0.000221800 76 6 0.000061045 0.000001595 -0.000350032 77 1 0.000000095 0.000019018 0.000065190 78 1 0.000030514 0.000038750 0.000045694 79 1 0.000004798 0.000029069 0.000048109 80 7 0.000098328 -0.000024950 0.000071787 81 1 -0.000090182 -0.000090292 -0.000018177 82 1 0.000029023 -0.000003268 -0.000079216 83 6 -0.000394922 -0.000244712 0.000246077 84 8 -0.000013045 0.000194494 -0.000095754 85 6 0.000135022 0.000028876 -0.000024763 86 1 0.000045569 -0.000002582 -0.000049611 87 1 -0.000046834 -0.000064279 -0.000017352 88 1 0.000067460 0.000002559 0.000047541 89 7 -0.000002345 0.000142376 0.000137785 90 1 -0.000041621 0.000001986 0.000037114 91 1 0.000012291 0.000008719 0.000001496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911255 RMS 0.000202917 Leave Link 716 at Sun Jan 5 01:08:13 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 0.001789920 RMS 0.000263424 Search for a local minimum. Step number 75 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26342D-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 54 55 62 63 64 65 56 67 68 66 71 69 72 73 74 75 DE= -3.21D-05 DEPred=-6.43D-05 R= 4.99D-01 Trust test= 4.99D-01 RLast= 1.19D-01 DXMaxT set to 8.41D-02 ITU= 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 ITU= 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00003 0.00087 0.00149 0.00173 0.00232 Eigenvalues --- 0.00312 0.00355 0.00362 0.00445 0.00475 Eigenvalues --- 0.00497 0.00520 0.00581 0.00618 0.00661 Eigenvalues --- 0.00668 0.00723 0.00785 0.00847 0.00915 Eigenvalues --- 0.01053 0.01187 0.01324 0.01341 0.01360 Eigenvalues --- 0.01425 0.01449 0.01488 0.01495 0.01608 Eigenvalues --- 0.01724 0.01782 0.01886 0.01945 0.02071 Eigenvalues --- 0.02080 0.02132 0.02140 0.02177 0.02198 Eigenvalues --- 0.02254 0.02287 0.02349 0.02371 0.02399 Eigenvalues --- 0.02428 0.02475 0.02482 0.02493 0.02549 Eigenvalues --- 0.02580 0.02621 0.02928 0.03020 0.03175 Eigenvalues --- 0.03307 0.03472 0.03574 0.03777 0.03945 Eigenvalues --- 0.04040 0.04117 0.04266 0.04495 0.04730 Eigenvalues --- 0.04840 0.04970 0.04993 0.05258 0.05378 Eigenvalues --- 0.05434 0.05530 0.05886 0.05934 0.06005 Eigenvalues --- 0.06082 0.06360 0.06420 0.06591 0.06684 Eigenvalues --- 0.06867 0.06949 0.06963 0.06983 0.07377 Eigenvalues --- 0.07444 0.07587 0.07597 0.07658 0.07805 Eigenvalues --- 0.08091 0.09513 0.09596 0.09703 0.10526 Eigenvalues --- 0.11170 0.11517 0.11752 0.12056 0.12661 Eigenvalues --- 0.13031 0.13350 0.13985 0.14263 0.14641 Eigenvalues --- 0.14904 0.15087 0.15421 0.15698 0.15737 Eigenvalues --- 0.15877 0.15916 0.15938 0.15953 0.15972 Eigenvalues --- 0.15980 0.15983 0.15990 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16022 0.16027 0.16048 0.16057 0.16064 Eigenvalues --- 0.16103 0.16160 0.16182 0.16265 0.16759 Eigenvalues --- 0.16886 0.17164 0.17627 0.17908 0.18411 Eigenvalues --- 0.18556 0.19138 0.19779 0.20350 0.21013 Eigenvalues --- 0.21166 0.22005 0.22073 0.22171 0.22326 Eigenvalues --- 0.22761 0.22903 0.23268 0.23434 0.23561 Eigenvalues --- 0.23714 0.23899 0.24263 0.24507 0.24786 Eigenvalues --- 0.24880 0.24957 0.25021 0.25055 0.25148 Eigenvalues --- 0.25239 0.25379 0.25404 0.25687 0.25798 Eigenvalues --- 0.26003 0.26201 0.27086 0.28536 0.28922 Eigenvalues --- 0.29175 0.29288 0.29377 0.29845 0.30045 Eigenvalues --- 0.30405 0.31026 0.31521 0.31542 0.31566 Eigenvalues --- 0.31666 0.31993 0.32982 0.33196 0.33387 Eigenvalues --- 0.33574 0.34384 0.34643 0.34751 0.34770 Eigenvalues --- 0.34806 0.34811 0.34812 0.34813 0.34814 Eigenvalues --- 0.34815 0.34822 0.34843 0.34983 0.35438 Eigenvalues --- 0.35723 0.35884 0.35954 0.35974 0.36011 Eigenvalues --- 0.36030 0.36046 0.36074 0.36097 0.36109 Eigenvalues --- 0.36118 0.36141 0.36195 0.36247 0.36434 Eigenvalues --- 0.36633 0.38979 0.40350 0.43287 0.43629 Eigenvalues --- 0.44999 0.45580 0.45963 0.45970 0.45974 Eigenvalues --- 0.45976 0.46011 0.46023 0.46360 0.47308 Eigenvalues --- 0.47985 0.48277 0.51155 0.51253 0.51343 Eigenvalues --- 0.51447 0.51495 0.52510 0.53479 0.54055 Eigenvalues --- 0.54198 0.54719 0.54936 0.55183 0.56094 Eigenvalues --- 0.56288 0.57367 0.57603 0.58423 0.62681 Eigenvalues --- 0.73569 0.91382 0.91466 0.92136 0.93811 Eigenvalues --- 0.95365 0.97391 0.97814 1.04720 1.39568 Eigenvalues --- 1.69578 2.87893 Eigenvalue 1 is 2.94D-05 Eigenvector: D207 D206 D205 D210 D209 1 -0.24310 -0.23727 -0.23563 -0.22498 -0.21915 D208 D195 D40 D194 D193 1 -0.21751 -0.18410 -0.18254 -0.17876 -0.17825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 RFO step: Lambda=-1.77405672D-04. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-03 Rises=F DC= -3.21D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1799103973D-01 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 9.71D-04 Info= 0 Equed=N FErr= 1.11D-13 BErr= 4.88D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.49903 1.94902 -0.95875 -1.48930 Iteration 1 RMS(Cart)= 0.05151931 RMS(Int)= 0.00031819 Iteration 2 RMS(Cart)= 0.00128975 RMS(Int)= 0.00002430 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00002430 ITry= 1 IFail=0 DXMaxC= 2.14D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75490 0.00012 0.00023 0.00113 0.00136 2.75626 R2 1.91133 0.00012 -0.00005 0.00046 0.00042 1.91175 R3 2.57453 0.00001 -0.00011 -0.00051 -0.00062 2.57391 R4 2.89460 0.00015 0.00019 0.00028 0.00048 2.89508 R5 2.91946 -0.00029 -0.00083 -0.00067 -0.00150 2.91796 R6 2.06411 0.00012 -0.00011 0.00099 0.00087 2.06498 R7 2.35340 -0.00044 0.00060 -0.00018 0.00042 2.35382 R8 2.53024 -0.00016 -0.00016 -0.00079 -0.00094 2.52930 R9 3.49930 -0.00000 0.00045 0.00045 0.00090 3.50020 R10 2.06675 -0.00000 -0.00005 -0.00013 -0.00018 2.06657 R11 2.06587 -0.00002 -0.00016 -0.00015 -0.00030 2.06557 R12 4.41889 -0.00040 -0.00067 0.00256 0.00189 4.42078 R13 2.76269 -0.00054 -0.00016 -0.00355 -0.00371 2.75898 R14 1.92258 -0.00008 0.00023 0.00009 0.00033 1.92291 R15 2.57139 -0.00003 -0.00034 -0.00077 -0.00111 2.57028 R16 2.91831 -0.00038 0.00031 -0.00106 -0.00076 2.91756 R17 2.91533 -0.00053 0.00117 -0.00268 -0.00150 2.91383 R18 2.06076 -0.00006 0.00004 -0.00027 -0.00022 2.06054 R19 2.32765 -0.00053 0.00022 -0.00032 -0.00010 2.32755 R20 2.56306 0.00010 0.00029 -0.00028 0.00001 2.56307 R21 3.49973 0.00005 0.00107 -0.00129 -0.00022 3.49951 R22 2.06897 -0.00007 0.00004 -0.00006 -0.00001 2.06896 R23 2.06408 -0.00025 0.00024 -0.00113 -0.00089 2.06319 R24 4.40549 -0.00017 0.00066 -0.00364 -0.00298 4.40251 R25 2.74927 -0.00008 0.00006 -0.00087 -0.00081 2.74846 R26 1.91186 0.00003 0.00006 -0.00004 0.00002 1.91188 R27 2.58746 -0.00015 -0.00002 -0.00081 -0.00083 2.58663 R28 2.91192 0.00009 -0.00003 -0.00083 -0.00087 2.91105 R29 2.93679 -0.00011 -0.00002 -0.00068 -0.00070 2.93609 R30 2.06824 -0.00014 0.00026 -0.00045 -0.00019 2.06805 R31 2.33844 -0.00004 0.00002 -0.00016 -0.00014 2.33830 R32 2.53987 0.00011 -0.00001 -0.00006 -0.00007 2.53980 R33 2.82315 -0.00014 -0.00005 0.00032 0.00027 2.82342 R34 2.07370 -0.00007 0.00016 -0.00007 0.00009 2.07379 R35 2.06989 -0.00011 0.00001 -0.00037 -0.00036 2.06953 R36 2.61685 0.00026 -0.00028 0.00080 0.00052 2.61737 R37 2.59281 -0.00041 0.00018 -0.00114 -0.00096 2.59184 R38 2.55263 0.00001 -0.00005 0.00037 0.00032 2.55295 R39 1.91294 0.00003 0.00008 0.00030 0.00037 1.91332 R40 2.61248 -0.00014 0.00020 -0.00053 -0.00032 2.61215 R41 2.04114 0.00000 -0.00006 -0.00001 -0.00006 2.04108 R42 2.50540 -0.00012 -0.00011 0.00025 0.00015 2.50554 R43 2.04030 0.00000 -0.00000 0.00007 0.00006 2.04036 R44 4.02254 -0.00039 -0.00194 0.00097 -0.00096 4.02158 R45 2.74395 0.00007 0.00007 -0.00048 -0.00041 2.74354 R46 1.92796 0.00026 -0.00012 0.00052 0.00040 1.92836 R47 2.58881 0.00009 0.00007 -0.00078 -0.00071 2.58810 R48 2.91789 -0.00030 0.00010 -0.00143 -0.00133 2.91656 R49 2.92941 0.00006 -0.00051 0.00094 0.00043 2.92985 R50 2.06956 -0.00003 0.00001 0.00002 0.00003 2.06959 R51 2.32833 -0.00012 0.00004 -0.00021 -0.00017 2.32816 R52 2.55063 0.00001 -0.00000 -0.00002 -0.00002 2.55061 R53 2.82377 0.00003 -0.00012 0.00059 0.00046 2.82424 R54 2.07129 -0.00002 0.00009 0.00008 0.00017 2.07146 R55 2.06615 0.00001 0.00012 0.00022 0.00034 2.06648 R56 2.61809 0.00011 0.00010 -0.00030 -0.00021 2.61788 R57 2.59185 -0.00002 -0.00015 0.00145 0.00130 2.59315 R58 2.55416 0.00019 0.00014 -0.00052 -0.00038 2.55378 R59 1.91258 0.00004 -0.00003 0.00012 0.00008 1.91267 R60 2.61200 -0.00006 -0.00025 0.00006 -0.00017 2.61183 R61 2.03940 -0.00001 0.00006 0.00010 0.00016 2.03956 R62 2.50765 -0.00002 -0.00011 -0.00012 -0.00022 2.50743 R63 2.04007 -0.00002 -0.00000 -0.00009 -0.00009 2.03998 R64 4.01323 -0.00026 0.00448 -0.00116 0.00333 4.01656 R65 2.32981 -0.00010 0.00009 -0.00023 -0.00015 2.32966 R66 2.87017 -0.00001 -0.00007 -0.00037 -0.00044 2.86973 R67 2.06723 -0.00005 0.00014 -0.00004 0.00010 2.06733 R68 2.06604 -0.00003 -0.00001 -0.00000 -0.00001 2.06603 R69 2.06989 0.00006 -0.00007 0.00009 0.00002 2.06991 R70 1.90916 -0.00018 0.00015 -0.00068 -0.00053 1.90864 R71 1.91407 0.00002 0.00003 0.00007 0.00009 1.91417 R72 2.33219 0.00004 0.00013 0.00023 0.00036 2.33255 R73 2.87361 -0.00000 0.00004 -0.00031 -0.00026 2.87335 R74 2.06840 -0.00003 0.00009 0.00016 0.00025 2.06865 R75 2.06632 0.00000 -0.00001 0.00006 0.00005 2.06637 R76 2.06956 0.00001 -0.00005 -0.00023 -0.00028 2.06928 R77 1.92198 0.00029 0.00006 0.00065 0.00071 1.92269 R78 1.91127 0.00012 -0.00008 0.00018 0.00011 1.91137 R79 2.32524 0.00002 0.00004 0.00014 0.00017 2.32541 R80 2.86530 -0.00009 0.00004 -0.00071 -0.00067 2.86463 R81 2.06697 -0.00004 0.00008 -0.00015 -0.00007 2.06690 R82 2.06559 0.00001 -0.00001 0.00003 0.00002 2.06561 R83 2.06973 0.00004 -0.00006 0.00021 0.00016 2.06989 R84 1.90992 0.00002 -0.00000 0.00006 0.00006 1.90997 R85 1.91129 0.00005 -0.00002 0.00021 0.00019 1.91148 R86 2.32867 0.00016 -0.00002 0.00021 0.00019 2.32886 R87 2.86903 0.00003 -0.00020 0.00001 -0.00019 2.86884 R88 2.07187 -0.00006 0.00002 -0.00007 -0.00005 2.07182 R89 2.06415 -0.00000 0.00001 -0.00011 -0.00009 2.06406 R90 2.06663 0.00003 0.00000 0.00014 0.00015 2.06678 R91 1.90800 0.00002 0.00001 -0.00000 0.00000 1.90800 R92 1.91023 -0.00001 -0.00000 -0.00005 -0.00005 1.91017 A1 2.04393 0.00002 -0.00030 -0.00195 -0.00225 2.04169 A2 2.14241 -0.00025 0.00044 0.00011 0.00055 2.14295 A3 2.09532 0.00023 -0.00005 0.00183 0.00177 2.09710 A4 1.86673 0.00021 -0.00035 -0.00320 -0.00355 1.86319 A5 1.94151 -0.00008 0.00061 -0.00330 -0.00269 1.93882 A6 1.86657 -0.00004 -0.00072 0.00365 0.00293 1.86951 A7 1.94412 -0.00050 0.00009 0.00197 0.00205 1.94617 A8 1.93858 0.00017 0.00010 -0.00043 -0.00033 1.93824 A9 1.90485 0.00027 0.00024 0.00126 0.00149 1.90634 A10 2.09365 -0.00025 -0.00040 -0.00063 -0.00104 2.09261 A11 2.04765 0.00039 -0.00024 0.00152 0.00127 2.04892 A12 2.14132 -0.00013 0.00056 -0.00058 -0.00003 2.14129 A13 1.96499 0.00022 -0.00004 0.00284 0.00280 1.96779 A14 1.86965 0.00044 0.00056 -0.00070 -0.00014 1.86951 A15 1.90391 -0.00054 -0.00017 -0.00033 -0.00051 1.90340 A16 1.91125 -0.00022 0.00006 -0.00111 -0.00104 1.91021 A17 1.92820 0.00011 -0.00057 -0.00010 -0.00067 1.92752 A18 1.88324 -0.00000 0.00022 -0.00077 -0.00055 1.88269 A19 1.82425 -0.00095 -0.00097 0.00502 0.00405 1.82830 A20 2.04600 -0.00014 0.00094 -0.00212 -0.00120 2.04480 A21 2.15058 0.00000 0.00017 -0.00140 -0.00125 2.14932 A22 2.08592 0.00014 -0.00083 0.00336 0.00251 2.08843 A23 1.94820 -0.00058 0.00139 -0.00548 -0.00409 1.94410 A24 1.90081 -0.00003 0.00021 0.00129 0.00150 1.90231 A25 1.86258 0.00015 -0.00053 -0.00120 -0.00173 1.86086 A26 1.98308 0.00046 -0.00136 0.00229 0.00093 1.98402 A27 1.84001 0.00012 0.00030 0.00163 0.00192 1.84193 A28 1.92484 -0.00014 0.00003 0.00130 0.00132 1.92617 A29 2.11712 -0.00029 0.00130 -0.00225 -0.00095 2.11617 A30 2.02099 0.00007 -0.00123 0.00204 0.00081 2.02181 A31 2.14506 0.00023 -0.00008 0.00019 0.00010 2.14516 A32 1.99504 0.00037 0.00212 -0.00322 -0.00110 1.99394 A33 1.87455 -0.00023 -0.00001 -0.00042 -0.00042 1.87412 A34 1.90963 0.00002 -0.00036 0.00211 0.00175 1.91138 A35 1.90647 -0.00014 -0.00182 0.00238 0.00056 1.90702 A36 1.90053 -0.00004 -0.00003 0.00044 0.00042 1.90095 A37 1.87390 -0.00000 -0.00003 -0.00122 -0.00125 1.87264 A38 1.76869 -0.00037 -0.00065 0.00313 0.00248 1.77116 A39 2.07305 -0.00005 -0.00012 0.00025 0.00011 2.07316 A40 2.10364 0.00016 -0.00073 0.00065 -0.00010 2.10354 A41 2.08251 -0.00010 0.00014 0.00094 0.00106 2.08357 A42 1.96897 0.00007 -0.00056 -0.00098 -0.00154 1.96743 A43 1.89866 -0.00006 0.00010 -0.00045 -0.00035 1.89830 A44 1.90062 0.00009 0.00015 0.00195 0.00210 1.90273 A45 1.94792 -0.00009 0.00028 -0.00037 -0.00010 1.94782 A46 1.83129 -0.00005 0.00037 0.00033 0.00070 1.83199 A47 1.91476 0.00005 -0.00033 -0.00037 -0.00070 1.91405 A48 2.09200 0.00001 0.00069 -0.00049 0.00020 2.09219 A49 2.03204 -0.00007 -0.00043 0.00016 -0.00027 2.03177 A50 2.15796 0.00007 -0.00017 0.00014 -0.00004 2.15792 A51 2.00359 -0.00081 -0.00030 -0.00239 -0.00269 2.00090 A52 1.87052 0.00036 -0.00035 0.00100 0.00065 1.87117 A53 1.90691 0.00015 0.00043 0.00106 0.00149 1.90840 A54 1.92418 0.00020 0.00009 -0.00050 -0.00040 1.92378 A55 1.88583 0.00025 0.00025 0.00103 0.00127 1.88710 A56 1.86840 -0.00012 -0.00011 -0.00007 -0.00017 1.86823 A57 2.16477 0.00001 -0.00030 -0.00064 -0.00095 2.16383 A58 2.28888 -0.00001 0.00023 0.00087 0.00109 2.28997 A59 1.82938 -0.00000 0.00007 -0.00024 -0.00018 1.82920 A60 1.89571 0.00000 0.00012 0.00048 0.00060 1.89630 A61 2.20456 0.00009 -0.00070 -0.00042 -0.00112 2.20343 A62 2.18287 -0.00009 0.00059 -0.00008 0.00051 2.18338 A63 1.91831 -0.00001 -0.00020 0.00014 -0.00005 1.91826 A64 2.24463 -0.00000 0.00037 0.00013 0.00050 2.24513 A65 2.12021 0.00001 -0.00016 -0.00027 -0.00044 2.11977 A66 1.92611 -0.00022 -0.00004 -0.00128 -0.00132 1.92479 A67 2.16201 0.00021 -0.00011 0.00079 0.00067 2.16269 A68 2.19505 0.00001 0.00015 0.00050 0.00065 2.19570 A69 1.85520 0.00023 0.00008 0.00090 0.00096 1.85616 A70 2.20870 0.00009 -0.00646 0.00044 -0.00604 2.20266 A71 2.20202 -0.00036 0.00548 -0.00266 0.00277 2.20479 A72 2.06498 -0.00038 0.00072 -0.00064 0.00007 2.06505 A73 2.12028 0.00047 -0.00051 0.00144 0.00092 2.12120 A74 2.06106 -0.00008 -0.00044 0.00147 0.00101 2.06207 A75 1.99780 -0.00022 0.00048 -0.00105 -0.00057 1.99723 A76 1.95251 -0.00027 0.00040 -0.00073 -0.00033 1.95218 A77 1.85195 0.00029 -0.00042 0.00387 0.00345 1.85541 A78 1.90194 0.00021 -0.00015 -0.00142 -0.00157 1.90036 A79 1.84558 -0.00008 0.00002 -0.00173 -0.00170 1.84387 A80 1.90895 0.00010 -0.00041 0.00128 0.00087 1.90982 A81 2.09980 -0.00005 0.00002 -0.00116 -0.00115 2.09865 A82 2.02537 -0.00017 0.00016 -0.00015 0.00000 2.02537 A83 2.15796 0.00022 -0.00016 0.00130 0.00114 2.15910 A84 1.98966 -0.00015 0.00037 -0.00010 0.00026 1.98992 A85 1.89797 -0.00024 0.00061 0.00037 0.00098 1.89895 A86 1.87657 0.00036 -0.00075 0.00014 -0.00061 1.87596 A87 1.89258 0.00012 0.00013 -0.00047 -0.00034 1.89224 A88 1.93985 -0.00011 0.00010 -0.00062 -0.00053 1.93933 A89 1.86277 0.00003 -0.00050 0.00077 0.00027 1.86304 A90 2.16859 0.00047 -0.00042 -0.00040 -0.00081 2.16777 A91 2.28625 -0.00049 0.00058 0.00008 0.00066 2.28691 A92 1.82797 0.00002 -0.00016 0.00031 0.00015 1.82812 A93 1.89723 -0.00014 0.00019 -0.00058 -0.00040 1.89683 A94 2.20136 0.00009 -0.00049 0.00050 0.00001 2.20137 A95 2.18453 0.00005 0.00029 0.00010 0.00039 2.18492 A96 1.92017 0.00010 0.00003 -0.00041 -0.00037 1.91980 A97 2.23500 -0.00013 0.00053 -0.00003 0.00049 2.23549 A98 2.12795 0.00003 -0.00053 0.00038 -0.00016 2.12779 A99 1.92410 0.00009 -0.00037 0.00114 0.00078 1.92487 A100 2.15937 -0.00004 0.00015 -0.00044 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0.00344 -3.12994 D160 -0.02447 0.00006 -0.00019 0.00140 0.00121 -0.02326 D161 -1.54371 -0.00046 0.00387 0.01470 0.01857 -1.52514 D162 1.56333 -0.00044 0.00407 0.01455 0.01862 1.58195 D163 2.62273 -0.00014 0.00275 0.01464 0.01738 2.64011 D164 -0.55342 -0.00011 0.00294 0.01449 0.01744 -0.53598 D165 0.58039 -0.00018 0.00323 0.01434 0.01756 0.59795 D166 -2.59575 -0.00016 0.00342 0.01419 0.01761 -2.57814 D167 3.11774 0.00019 0.00086 -0.00030 0.00056 3.11830 D168 -0.03637 0.00003 -0.00015 0.00159 0.00145 -0.03492 D169 0.00311 0.00018 0.00069 -0.00018 0.00050 0.00362 D170 3.13219 0.00002 -0.00031 0.00171 0.00140 3.13358 D171 -3.11661 -0.00007 -0.00190 0.00431 0.00241 -3.11420 D172 0.01265 -0.00014 0.00060 -0.00116 -0.00054 0.01211 D173 -0.00454 -0.00004 -0.00175 0.00417 0.00243 -0.00211 D174 3.12471 -0.00011 0.00076 -0.00130 -0.00052 3.12420 D175 -0.00055 -0.00027 0.00064 -0.00404 -0.00339 -0.00395 D176 3.13195 -0.00005 -0.00126 0.00132 0.00008 3.13203 D177 -3.12977 -0.00011 0.00164 -0.00592 -0.00428 -3.13405 D178 0.00273 0.00010 -0.00026 -0.00055 -0.00080 0.00193 D179 0.00430 -0.00012 0.00216 -0.00665 -0.00449 -0.00018 D180 -3.12802 -0.00001 0.00317 0.00992 0.01316 -3.11485 D181 -3.12584 -0.00006 -0.00018 -0.00157 -0.00176 -3.12760 D182 0.02502 0.00005 0.00084 0.01500 0.01589 0.04091 D183 -0.00225 0.00024 -0.00170 0.00648 0.00479 0.00253 D184 3.13016 0.00011 -0.00268 -0.00983 -0.01244 3.11772 D185 -3.13450 0.00001 0.00026 0.00097 0.00121 -3.13329 D186 -0.00208 -0.00011 -0.00072 -0.01535 -0.01602 -0.01810 D187 1.74762 -0.00014 -0.00158 -0.03336 -0.03502 1.71259 D188 -2.17543 -0.00069 -0.00868 -0.04630 -0.05490 -2.23033 D189 -0.24654 -0.00039 -0.00757 -0.03344 -0.04101 -0.28755 D190 -1.38291 0.00000 -0.00039 -0.01363 -0.01410 -1.39701 D191 0.97723 -0.00056 -0.00749 -0.02657 -0.03398 0.94325 D192 2.90612 -0.00025 -0.00637 -0.01372 -0.02009 2.88603 D193 -2.28263 0.00008 -0.00269 0.02762 0.02492 -2.25771 D194 -0.15680 0.00010 -0.00267 0.02877 0.02610 -0.13070 D195 1.96039 0.00006 -0.00212 0.02844 0.02632 1.98671 D196 0.86776 -0.00003 -0.00257 0.02212 0.01955 0.88731 D197 2.99359 -0.00001 -0.00255 0.02328 0.02073 3.01432 D198 -1.17240 -0.00005 -0.00200 0.02295 0.02095 -1.15146 D199 -2.19411 0.00005 0.00099 0.03438 0.03537 -2.15874 D200 -0.07073 0.00007 0.00087 0.03350 0.03437 -0.03636 D201 2.05041 0.00001 0.00147 0.03392 0.03539 2.08580 D202 0.95563 -0.00000 0.00141 0.02826 0.02967 0.98530 D203 3.07901 0.00001 0.00129 0.02738 0.02867 3.10768 D204 -1.08304 -0.00005 0.00188 0.02780 0.02969 -1.05335 D205 -2.27131 0.00004 -0.00865 0.00904 0.00038 -2.27093 D206 -0.14618 0.00011 -0.00865 0.01127 0.00262 -0.14356 D207 1.96981 0.00005 -0.00847 0.01127 0.00280 1.97261 D208 0.87129 -0.00010 -0.00947 0.00287 -0.00660 0.86470 D209 2.99643 -0.00004 -0.00948 0.00511 -0.00436 2.99206 D210 -1.17077 -0.00009 -0.00930 0.00511 -0.00418 -1.17495 D211 -1.83061 -0.00003 0.00110 -0.01081 -0.00971 -1.84033 D212 0.28274 -0.00013 0.00194 -0.01266 -0.01072 0.27202 D213 2.41444 -0.00009 0.00164 -0.01132 -0.00969 2.40475 D214 1.27557 0.00008 -0.00395 0.00350 -0.00045 1.27513 D215 -2.89426 -0.00001 -0.00311 0.00165 -0.00145 -2.89571 D216 -0.76256 0.00002 -0.00341 0.00299 -0.00042 -0.76298 Item Value Threshold Converged? Maximum Force 0.001790 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.214282 0.001800 NO RMS Displacement 0.051366 0.001200 NO Predicted change in Energy=-3.759163D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:08:13 2025, MaxMem= 4026531840 cpu: 3.0 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.176756 5.036898 -0.681872 2 6 0 1.927176 5.048668 -1.434054 3 6 0 1.472168 6.509495 -1.511583 4 8 0 1.400450 7.193399 -0.473017 5 6 0 0.862347 4.159293 -0.756224 6 16 0 -0.673540 3.977958 -1.775492 7 1 0 3.246661 5.672683 0.101923 8 1 0 2.146713 4.652591 -2.428543 9 1 0 1.315187 3.175894 -0.602004 10 1 0 0.622035 4.575582 0.225467 11 7 0 -0.615563 9.037642 0.764958 12 6 0 -1.467449 8.056283 1.430383 13 6 0 -0.730869 7.374799 2.603699 14 8 0 -1.177390 7.419540 3.750725 15 6 0 -2.007463 7.065729 0.379314 16 16 0 -3.068327 5.718475 1.078493 17 1 0 0.129940 8.679537 0.172153 18 1 0 -2.288090 8.612521 1.884365 19 1 0 -2.589040 7.643637 -0.346273 20 1 0 -1.172067 6.614644 -0.159801 21 7 0 -2.879615 -3.646269 2.016339 22 6 0 -3.218024 -2.242561 1.841888 23 6 0 -4.043752 -1.983404 0.567510 24 8 0 -4.846766 -1.042576 0.534133 25 6 0 -1.907969 -1.407325 1.854332 26 6 0 -2.109484 0.069228 1.747183 27 7 0 -2.665330 0.849238 2.747677 28 6 0 -1.848167 0.944928 0.724444 29 6 0 -2.731616 2.126650 2.313028 30 7 0 -2.244895 2.219533 1.083221 31 1 0 -1.903908 -3.910865 2.055962 32 1 0 -3.864267 -1.926370 2.666529 33 1 0 -1.376183 -1.651252 2.782768 34 1 0 -1.267464 -1.724818 1.024691 35 1 0 -2.964838 0.528477 3.660110 36 1 0 -1.410238 0.741997 -0.241805 37 1 0 -3.124829 2.943079 2.900063 38 7 0 -7.369016 0.240941 -0.379014 39 6 0 -7.716515 0.457041 -1.771970 40 6 0 -8.612029 -0.640775 -2.384237 41 8 0 -8.886776 -0.619354 -3.585029 42 6 0 -6.457893 0.631247 -2.660389 43 6 0 -5.592339 1.785139 -2.269305 44 7 0 -5.765481 3.079940 -2.730418 45 6 0 -4.528687 1.861299 -1.405662 46 6 0 -4.832682 3.871992 -2.156983 47 7 0 -4.063548 3.161248 -1.342195 48 1 0 -6.548496 -0.327629 -0.167387 49 1 0 -8.312917 1.375118 -1.801260 50 1 0 -5.858438 -0.284953 -2.607339 51 1 0 -6.797074 0.726313 -3.695636 52 1 0 -6.464286 3.388515 -3.394408 53 1 0 -4.085423 1.067668 -0.823829 54 1 0 -4.741876 4.929544 -2.353660 55 30 0 -2.416404 3.895366 -0.217198 56 6 0 4.193990 4.173365 -0.955250 57 8 0 4.141307 3.360603 -1.880692 58 6 0 5.401557 4.272862 -0.039816 59 1 0 6.304052 4.355172 -0.652623 60 1 0 5.359201 5.118694 0.651609 61 1 0 5.482219 3.347528 0.540735 62 7 0 1.197325 7.005387 -2.724018 63 1 0 1.201355 6.423468 -3.549529 64 1 0 0.852817 7.953987 -2.810654 65 6 0 -0.805052 10.380347 0.870818 66 8 0 -1.698067 10.888215 1.555047 67 6 0 0.168601 11.235634 0.075559 68 1 0 0.667426 11.931552 0.757614 69 1 0 0.926743 10.654735 -0.456858 70 1 0 -0.394320 11.833916 -0.648485 71 7 0 0.428665 6.745805 2.288349 72 1 0 0.844992 6.790828 1.361078 73 1 0 0.966693 6.332173 3.038334 74 6 0 -3.836409 -4.550759 2.390531 75 8 0 -5.022533 -4.230887 2.461661 76 6 0 -3.347608 -5.952170 2.698862 77 1 0 -3.962644 -6.670807 2.149680 78 1 0 -2.296085 -6.113199 2.447509 79 1 0 -3.488554 -6.146780 3.767517 80 7 0 -3.788895 -2.782353 -0.482767 81 1 0 -3.187187 -3.589294 -0.391451 82 1 0 -4.311075 -2.662577 -1.340750 83 6 0 -7.887716 1.023200 0.618342 84 8 0 -8.766028 1.863581 0.415648 85 6 0 -7.329758 0.759111 2.005297 86 1 0 -8.079772 0.216031 2.592278 87 1 0 -6.405809 0.176896 1.986331 88 1 0 -7.155696 1.717455 2.502730 89 7 0 -9.063803 -1.582312 -1.529157 90 1 0 -8.822312 -1.557192 -0.549112 91 1 0 -9.679015 -2.308717 -1.869170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0684586 0.0269880 0.0234820 Leave Link 202 at Sun Jan 5 01:08:13 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7566.4335439169 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6811 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.32D-11 GePol: Maximum weight of points = 0.20607 GePol: Number of points with low weight = 458 GePol: Fraction of low-weight points (<1% of avg) = 6.72% GePol: Cavity surface area = 863.292 Ang**2 GePol: Cavity volume = 971.663 Ang**3 Leave Link 301 at Sun Jan 5 01:08:13 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 26921 LenP2D= 82575. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:08:14 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:08:14 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.003234 0.005110 0.016743 Rot= 1.000000 0.000250 0.000260 -0.000007 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39256362025 Leave Link 401 at Sun Jan 5 01:08:17 2025, MaxMem= 4026531840 cpu: 67.4 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139169163. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 6811. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 6802 4766. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 6811. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 6787 6783. E= -3298.67893018864 DIIS: error= 1.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.67893018864 IErMin= 1 ErrMin= 1.12D-03 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-03 BMatP= 5.74D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.760 Goal= None Shift= 0.000 GapD= 0.760 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.51D-04 MaxDP=9.99D-03 OVMax= 1.05D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.51D-04 CP: 1.00D+00 E= -3298.68920302842 Delta-E= -0.010272839778 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68920302842 IErMin= 2 ErrMin= 1.94D-04 ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-05 BMatP= 5.74D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: -0.685D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.684D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=1.18D-03 DE=-1.03D-02 OVMax= 2.53D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.95D-05 CP: 1.00D+00 1.09D+00 E= -3298.68929852425 Delta-E= -0.000095495830 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68929852425 IErMin= 2 ErrMin= 1.94D-04 ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-05 BMatP= 7.45D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: -0.397D-01 0.542D+00 0.497D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.396D-01 0.541D+00 0.498D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.03D-03 DE=-9.55D-05 OVMax= 1.83D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.64D-06 CP: 1.00D+00 1.10D+00 6.17D-01 E= -3298.68933355498 Delta-E= -0.000035030733 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68933355498 IErMin= 4 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 5.25D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.115D-01 0.141D+00 0.326D+00 0.544D+00 Coeff-En: 0.000D+00 0.000D+00 0.202D+00 0.798D+00 Coeff: -0.115D-01 0.141D+00 0.326D+00 0.545D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=4.33D-04 DE=-3.50D-05 OVMax= 7.31D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.38D-06 CP: 1.00D+00 1.10D+00 7.20D-01 6.71D-01 E= -3298.68934312568 Delta-E= -0.000009570700 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68934312568 IErMin= 5 ErrMin= 2.41D-05 ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-07 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-02 0.251D-01 0.121D+00 0.267D+00 0.590D+00 Coeff: -0.254D-02 0.251D-01 0.121D+00 0.267D+00 0.590D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=1.07D-04 DE=-9.57D-06 OVMax= 1.24D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.29D-07 CP: 1.00D+00 1.10D+00 7.33D-01 7.18D-01 7.08D-01 E= -3298.68934359652 Delta-E= -0.000000470836 Rises=F Damp=F DIIS: error= 9.76D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68934359652 IErMin= 6 ErrMin= 9.76D-06 ErrMax= 9.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 6.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.653D-03-0.128D-01 0.573D-02 0.456D-01 0.327D+00 0.634D+00 Coeff: 0.653D-03-0.128D-01 0.573D-02 0.456D-01 0.327D+00 0.634D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=3.67D-05 DE=-4.71D-07 OVMax= 5.19D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 1.00D+00 1.10D+00 7.40D-01 7.27D-01 7.85D-01 CP: 7.12D-01 E= -3298.68934368912 Delta-E= -0.000000092603 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68934368912 IErMin= 7 ErrMin= 2.28D-06 ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-09 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-03-0.782D-02-0.247D-02 0.119D-01 0.145D+00 0.333D+00 Coeff-Com: 0.520D+00 Coeff: 0.451D-03-0.782D-02-0.247D-02 0.119D-01 0.145D+00 0.333D+00 Coeff: 0.520D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=1.50D-05 DE=-9.26D-08 OVMax= 2.19D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.10D+00 7.40D-01 7.30D-01 7.99D-01 CP: 7.30D-01 7.17D-01 E= -3298.68934369468 Delta-E= -0.000000005557 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68934369468 IErMin= 8 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-10 BMatP= 6.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.213D-02-0.246D-02-0.143D-02 0.247D-01 0.778D-01 Coeff-Com: 0.287D+00 0.616D+00 Coeff: 0.139D-03-0.213D-02-0.246D-02-0.143D-02 0.247D-01 0.778D-01 Coeff: 0.287D+00 0.616D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.78D-08 MaxDP=5.23D-06 DE=-5.56D-09 OVMax= 9.73D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.63D-08 CP: 1.00D+00 1.10D+00 7.40D-01 7.30D-01 8.03D-01 CP: 7.40D-01 8.05D-01 8.26D-01 E= -3298.68934369594 Delta-E= -0.000000001264 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68934369594 IErMin= 9 ErrMin= 3.49D-07 ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 9.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.835D-05 0.551D-04-0.110D-02-0.298D-02-0.985D-02-0.915D-02 Coeff-Com: 0.863D-01 0.375D+00 0.562D+00 Coeff: 0.835D-05 0.551D-04-0.110D-02-0.298D-02-0.985D-02-0.915D-02 Coeff: 0.863D-01 0.375D+00 0.562D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=2.25D-06 DE=-1.26D-09 OVMax= 2.73D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.10D+00 7.40D-01 7.30D-01 8.03D-01 CP: 7.46D-01 8.33D-01 8.81D-01 6.36D-01 E= -3298.68934369598 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 4.28D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68934369598 IErMin=10 ErrMin= 4.28D-08 ErrMax= 4.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-12 BMatP= 1.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.838D-05 0.209D-03-0.240D-03-0.111D-02-0.601D-02-0.101D-01 Coeff-Com: 0.112D-01 0.101D+00 0.232D+00 0.673D+00 Coeff: -0.838D-05 0.209D-03-0.240D-03-0.111D-02-0.601D-02-0.101D-01 Coeff: 0.112D-01 0.101D+00 0.232D+00 0.673D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.74D-09 MaxDP=4.09D-07 DE=-3.46D-11 OVMax= 6.43D-07 Error on total polarization charges = 0.01303 SCF Done: E(RB3LYP) = -3298.68934370 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0283 KE= 3.207786523715D+03 PE=-2.290164831036D+04 EE= 8.828738899029D+03 Leave Link 502 at Sun Jan 5 01:09:32 2025, MaxMem= 4026531840 cpu: 1684.9 elap: 74.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:09:32 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= 42778 NPrTT= 267116 LenC2= 26921 LenP2D= 82575. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 307 Leave Link 701 at Sun Jan 5 01:09:35 2025, MaxMem= 4026531840 cpu: 71.0 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:09:35 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:09:48 2025, MaxMem= 4026531840 cpu: 302.0 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.31575362D+00-9.22824131D+00-1.30462268D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000075896 -0.000129423 0.000010425 2 6 0.000570310 0.000433957 -0.000159806 3 6 -0.000016787 0.000092210 0.000614641 4 8 -0.000453861 0.000039345 -0.000704048 5 6 -0.000395334 -0.000422783 0.000056333 6 16 0.000229210 0.000123000 0.000677833 7 1 -0.000111915 -0.000065670 -0.000019331 8 1 0.000003568 0.000095509 0.000224633 9 1 0.000108427 0.000004835 -0.000031635 10 1 -0.000013767 0.000023546 0.000176696 11 7 0.000555938 -0.000211915 -0.000461141 12 6 -0.000698281 -0.000949520 0.000330397 13 6 0.000780845 0.000817798 0.000436248 14 8 -0.000331709 -0.000561164 -0.000318134 15 6 -0.000184055 0.000129669 -0.000031025 16 16 0.000059491 0.000545291 -0.000234611 17 1 -0.000060678 0.000201291 0.000047854 18 1 -0.000064578 -0.000180268 0.000058149 19 1 0.000026969 0.000079711 0.000052370 20 1 -0.000009250 -0.000150982 -0.000035775 21 7 0.000177980 -0.000055962 0.000185870 22 6 0.000043315 0.000074107 0.000162553 23 6 -0.000180583 0.000185770 -0.000077830 24 8 0.000093161 -0.000048339 -0.000036161 25 6 -0.000016735 -0.000043103 0.000168778 26 6 -0.000168922 -0.000063883 -0.000095506 27 7 0.000033278 -0.000084521 0.000287334 28 6 -0.000157906 -0.000016353 0.000035030 29 6 -0.000101888 -0.000193652 -0.000216792 30 7 0.000247022 0.000359850 -0.000475585 31 1 -0.000018228 -0.000060123 0.000090789 32 1 -0.000043290 -0.000017126 -0.000086908 33 1 0.000020281 0.000097953 -0.000076952 34 1 -0.000143805 -0.000035596 -0.000006209 35 1 0.000056190 0.000207551 -0.000026470 36 1 0.000064324 0.000006191 -0.000006693 37 1 0.000036784 0.000009744 -0.000037286 38 7 -0.000109411 -0.000295305 0.000016639 39 6 0.000066550 0.000271718 -0.000062042 40 6 0.000135315 -0.000166818 0.000015718 41 8 -0.000151304 -0.000147658 -0.000049463 42 6 0.000186839 -0.000131515 -0.000234469 43 6 0.000086896 -0.000090356 0.000237247 44 7 -0.000166502 -0.000067025 -0.000093791 45 6 0.000011441 -0.000132678 -0.000216367 46 6 -0.000085584 -0.000027837 0.000126748 47 7 0.000048676 0.000357567 0.000117234 48 1 0.000147715 0.000068005 -0.000085091 49 1 0.000127390 -0.000013786 0.000142090 50 1 -0.000044899 0.000140174 0.000170617 51 1 0.000060209 0.000032147 0.000063704 52 1 0.000035131 -0.000001817 -0.000013910 53 1 -0.000247773 0.000028738 0.000078482 54 1 -0.000059114 0.000051341 0.000105239 55 30 0.000025097 -0.000424786 -0.000289827 56 6 0.000117431 0.000142152 -0.000262377 57 8 -0.000136874 -0.000235484 -0.000043179 58 6 0.000152924 -0.000102685 0.000129552 59 1 -0.000048575 0.000070501 -0.000045197 60 1 -0.000050499 -0.000040376 -0.000046415 61 1 0.000010245 0.000006849 0.000054482 62 7 -0.000011179 0.000097035 0.000010308 63 1 0.000061270 -0.000022344 -0.000164859 64 1 -0.000083247 -0.000058128 0.000015927 65 6 0.000205035 0.000771050 0.000151729 66 8 0.000067560 -0.000239399 -0.000104025 67 6 -0.000021257 0.000027670 -0.000088802 68 1 0.000008850 -0.000004392 -0.000018841 69 1 -0.000043018 0.000003123 -0.000028444 70 1 0.000045802 0.000022831 -0.000045105 71 7 -0.000560384 -0.000394913 -0.000129671 72 1 0.000260668 -0.000042637 0.000178176 73 1 0.000158647 0.000253651 0.000091066 74 6 -0.000137593 -0.000325552 -0.000604163 75 8 0.000094023 0.000247005 0.000215183 76 6 -0.000027523 -0.000109288 0.000201404 77 1 0.000035714 0.000041856 -0.000025756 78 1 -0.000020256 0.000125711 0.000014888 79 1 0.000117284 -0.000085285 0.000056447 80 7 0.000080736 -0.000003813 -0.000109936 81 1 -0.000111555 -0.000082524 -0.000033489 82 1 0.000035615 -0.000066696 0.000021821 83 6 0.000529423 0.000729041 0.000042809 84 8 -0.000361370 -0.000140120 -0.000016672 85 6 -0.000209130 -0.000278895 0.000135202 86 1 0.000036605 0.000004966 0.000054308 87 1 -0.000050978 0.000049756 0.000035919 88 1 0.000053929 -0.000004582 -0.000050614 89 7 -0.000138341 -0.000008562 -0.000082207 90 1 0.000062897 -0.000031492 -0.000047071 91 1 -0.000049176 -0.000003085 0.000030812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949520 RMS 0.000218894 Leave Link 716 at Sun Jan 5 01:09:48 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 0.001253670 RMS 0.000233634 Search for a local minimum. Step number 76 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23363D-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 54 55 62 63 65 56 67 68 66 71 69 72 73 74 75 76 DE= -8.60D-06 DEPred=-3.76D-05 R= 2.29D-01 Trust test= 2.29D-01 RLast= 1.99D-01 DXMaxT set to 8.41D-02 ITU= 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 ITU= 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00003 0.00088 0.00112 0.00168 0.00241 Eigenvalues --- 0.00286 0.00360 0.00368 0.00448 0.00476 Eigenvalues --- 0.00491 0.00526 0.00562 0.00616 0.00661 Eigenvalues --- 0.00665 0.00725 0.00777 0.00859 0.00939 Eigenvalues --- 0.01078 0.01196 0.01308 0.01334 0.01365 Eigenvalues --- 0.01440 0.01450 0.01490 0.01499 0.01614 Eigenvalues --- 0.01738 0.01835 0.01949 0.01969 0.02054 Eigenvalues --- 0.02079 0.02132 0.02142 0.02187 0.02193 Eigenvalues --- 0.02257 0.02288 0.02365 0.02377 0.02401 Eigenvalues --- 0.02434 0.02474 0.02482 0.02500 0.02545 Eigenvalues --- 0.02586 0.02618 0.02934 0.02975 0.03252 Eigenvalues --- 0.03431 0.03486 0.03554 0.03769 0.03998 Eigenvalues --- 0.04115 0.04138 0.04317 0.04425 0.04765 Eigenvalues --- 0.04830 0.04965 0.05026 0.05224 0.05365 Eigenvalues --- 0.05429 0.05527 0.05773 0.05944 0.05990 Eigenvalues --- 0.06087 0.06372 0.06402 0.06579 0.06673 Eigenvalues --- 0.06838 0.06942 0.06954 0.06976 0.07367 Eigenvalues --- 0.07469 0.07585 0.07600 0.07663 0.07882 Eigenvalues --- 0.08023 0.09530 0.09607 0.09678 0.10503 Eigenvalues --- 0.11179 0.11517 0.11719 0.12095 0.12678 Eigenvalues --- 0.13030 0.13369 0.13883 0.14186 0.14648 Eigenvalues --- 0.14911 0.15086 0.15389 0.15697 0.15719 Eigenvalues --- 0.15887 0.15916 0.15937 0.15955 0.15967 Eigenvalues --- 0.15979 0.15983 0.15994 0.15998 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16003 0.16016 Eigenvalues --- 0.16023 0.16035 0.16049 0.16056 0.16065 Eigenvalues --- 0.16099 0.16148 0.16167 0.16248 0.16775 Eigenvalues --- 0.16819 0.17132 0.17628 0.17927 0.18355 Eigenvalues --- 0.18595 0.18993 0.19689 0.20391 0.20992 Eigenvalues --- 0.21224 0.21977 0.22016 0.22223 0.22313 Eigenvalues --- 0.22822 0.22951 0.23322 0.23524 0.23550 Eigenvalues --- 0.23706 0.23842 0.24042 0.24536 0.24791 Eigenvalues --- 0.24867 0.24968 0.25043 0.25058 0.25163 Eigenvalues --- 0.25270 0.25363 0.25409 0.25706 0.25812 Eigenvalues --- 0.25891 0.26197 0.26626 0.28735 0.28889 Eigenvalues --- 0.29131 0.29357 0.29372 0.29824 0.30066 Eigenvalues --- 0.30701 0.31139 0.31496 0.31547 0.31563 Eigenvalues --- 0.31669 0.31984 0.33085 0.33217 0.33375 Eigenvalues --- 0.33677 0.34377 0.34716 0.34755 0.34797 Eigenvalues --- 0.34810 0.34811 0.34812 0.34813 0.34815 Eigenvalues --- 0.34820 0.34834 0.34854 0.35010 0.35612 Eigenvalues --- 0.35719 0.35875 0.35945 0.35975 0.36007 Eigenvalues --- 0.36029 0.36045 0.36076 0.36095 0.36113 Eigenvalues --- 0.36122 0.36142 0.36181 0.36332 0.36437 Eigenvalues --- 0.37059 0.38903 0.40322 0.43190 0.43746 Eigenvalues --- 0.45027 0.45930 0.45967 0.45970 0.45976 Eigenvalues --- 0.45997 0.46019 0.46159 0.46326 0.47276 Eigenvalues --- 0.48140 0.48269 0.51162 0.51254 0.51336 Eigenvalues --- 0.51453 0.51502 0.52440 0.53495 0.54074 Eigenvalues --- 0.54290 0.54718 0.54935 0.55177 0.56090 Eigenvalues --- 0.56279 0.57336 0.57597 0.58430 0.62523 Eigenvalues --- 0.73769 0.91391 0.91477 0.92097 0.93824 Eigenvalues --- 0.95237 0.97402 0.97808 1.04018 1.38266 Eigenvalues --- 1.66693 2.79278 Eigenvalue 1 is 3.46D-05 Eigenvector: D207 D206 D205 D210 D209 1 -0.25232 -0.24701 -0.24641 -0.23905 -0.23374 D208 D40 D41 D39 D195 1 -0.23314 -0.18866 -0.18256 -0.17273 -0.15810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 RFO step: Lambda=-1.81007030D-04. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-03 Rises=F DC= -8.60D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1100318166D-01 NUsed= 5 OKEnD=F EnDIS=F InvSVX: RCond= 9.08D-04 Info= 0 Equed=N FErr= 5.89D-14 BErr= 8.47D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.78202 0.46807 0.82069 -0.18727 -0.88351 Iteration 1 RMS(Cart)= 0.05130031 RMS(Int)= 0.00027272 Iteration 2 RMS(Cart)= 0.00112604 RMS(Int)= 0.00001343 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001343 ITry= 1 IFail=0 DXMaxC= 2.46D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75626 -0.00023 -0.00042 -0.00012 -0.00054 2.75572 R2 1.91175 -0.00006 -0.00020 0.00014 -0.00006 1.91169 R3 2.57391 0.00017 -0.00007 0.00033 0.00026 2.57417 R4 2.89508 0.00031 -0.00043 0.00020 -0.00023 2.89485 R5 2.91796 0.00030 0.00066 0.00051 0.00117 2.91914 R6 2.06498 -0.00024 -0.00022 -0.00019 -0.00041 2.06457 R7 2.35382 -0.00054 0.00030 -0.00061 -0.00031 2.35351 R8 2.52930 0.00013 0.00018 -0.00005 0.00013 2.52943 R9 3.50020 -0.00041 -0.00018 -0.00016 -0.00033 3.49986 R10 2.06657 0.00004 0.00003 0.00010 0.00013 2.06670 R11 2.06557 0.00017 -0.00001 0.00010 0.00009 2.06566 R12 4.42078 -0.00045 0.00129 -0.00052 0.00077 4.42155 R13 2.75898 0.00105 0.00102 0.00037 0.00139 2.76037 R14 1.92291 -0.00015 -0.00003 -0.00005 -0.00008 1.92283 R15 2.57028 0.00053 0.00050 -0.00012 0.00038 2.57066 R16 2.91756 0.00033 0.00044 -0.00007 0.00037 2.91792 R17 2.91383 -0.00010 0.00057 -0.00046 0.00011 2.91394 R18 2.06054 -0.00002 0.00014 -0.00022 -0.00008 2.06046 R19 2.32755 -0.00019 0.00013 -0.00053 -0.00040 2.32715 R20 2.56307 -0.00007 0.00024 -0.00030 -0.00006 2.56301 R21 3.49951 -0.00030 -0.00029 -0.00032 -0.00061 3.49889 R22 2.06896 -0.00001 0.00008 -0.00019 -0.00011 2.06885 R23 2.06319 0.00007 0.00046 -0.00031 0.00015 2.06334 R24 4.40251 -0.00001 -0.00049 -0.00071 -0.00120 4.40131 R25 2.74846 0.00029 0.00020 0.00029 0.00049 2.74895 R26 1.91188 0.00000 -0.00003 0.00002 -0.00001 1.91187 R27 2.58663 -0.00002 0.00030 -0.00028 0.00002 2.58665 R28 2.91105 0.00025 0.00019 0.00039 0.00058 2.91164 R29 2.93609 -0.00001 0.00036 -0.00055 -0.00019 2.93590 R30 2.06805 -0.00005 0.00031 -0.00045 -0.00014 2.06791 R31 2.33830 -0.00010 0.00009 -0.00024 -0.00015 2.33816 R32 2.53980 0.00019 -0.00006 0.00020 0.00014 2.53994 R33 2.82342 0.00018 -0.00018 0.00011 -0.00008 2.82334 R34 2.07379 -0.00008 0.00011 -0.00024 -0.00013 2.07366 R35 2.06953 -0.00007 0.00016 -0.00025 -0.00010 2.06944 R36 2.61737 0.00013 -0.00042 0.00062 0.00020 2.61757 R37 2.59184 0.00018 0.00041 -0.00034 0.00007 2.59191 R38 2.55295 -0.00003 -0.00026 0.00024 -0.00002 2.55292 R39 1.91332 -0.00011 -0.00008 -0.00004 -0.00012 1.91319 R40 2.61215 0.00011 0.00025 -0.00015 0.00010 2.61225 R41 2.04108 0.00003 -0.00002 0.00006 0.00004 2.04112 R42 2.50554 -0.00013 -0.00005 -0.00007 -0.00013 2.50542 R43 2.04036 -0.00003 -0.00001 -0.00003 -0.00005 2.04032 R44 4.02158 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0.00558 0.00105 0.00664 0.27866 D213 2.40475 0.00007 0.00565 0.00076 0.00641 2.41116 D214 1.27513 -0.00015 0.00226 -0.00269 -0.00043 1.27470 D215 -2.89571 -0.00011 0.00236 -0.00302 -0.00066 -2.89637 D216 -0.76298 -0.00018 0.00243 -0.00330 -0.00088 -0.76386 Item Value Threshold Converged? Maximum Force 0.001254 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.246260 0.001800 NO RMS Displacement 0.051533 0.001200 NO Predicted change in Energy=-7.801785D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:09:48 2025, MaxMem= 4026531840 cpu: 3.6 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.158073 5.010801 -0.701088 2 6 0 1.909975 5.041324 -1.454647 3 6 0 1.465445 6.505752 -1.521925 4 8 0 1.384263 7.178849 -0.477212 5 6 0 0.835340 4.154511 -0.787604 6 16 0 -0.699817 4.000867 -1.812186 7 1 0 3.235520 5.642024 0.085640 8 1 0 2.128212 4.651780 -2.451762 9 1 0 1.278810 3.165088 -0.644616 10 1 0 0.598065 4.561714 0.198680 11 7 0 -0.596297 9.024790 0.810099 12 6 0 -1.467736 8.040860 1.447433 13 6 0 -0.747279 7.315092 2.604345 14 8 0 -1.203434 7.327077 3.748159 15 6 0 -2.023267 7.090830 0.367357 16 16 0 -3.119332 5.749847 1.022021 17 1 0 0.137648 8.669912 0.201223 18 1 0 -2.279382 8.599043 1.914895 19 1 0 -2.586896 7.701528 -0.345337 20 1 0 -1.195186 6.634864 -0.179053 21 7 0 -2.852996 -3.601493 2.042412 22 6 0 -3.208360 -2.203690 1.852758 23 6 0 -4.033379 -1.967448 0.573104 24 8 0 -4.841002 -1.031333 0.524724 25 6 0 -1.907887 -1.353731 1.859563 26 6 0 -2.124023 0.119479 1.736596 27 7 0 -2.687418 0.905111 2.728577 28 6 0 -1.867399 0.987218 0.705866 29 6 0 -2.763307 2.177435 2.280814 30 7 0 -2.274651 2.262255 1.051265 31 1 0 -1.874133 -3.852493 2.091386 32 1 0 -3.860366 -1.886247 2.672265 33 1 0 -1.375714 -1.581985 2.791676 34 1 0 -1.262258 -1.673717 1.034933 35 1 0 -2.984823 0.591876 3.644233 36 1 0 -1.424056 0.778615 -0.256723 37 1 0 -3.163002 2.996997 2.858992 38 7 0 -7.362624 0.229851 -0.392474 39 6 0 -7.716519 0.429611 -1.786320 40 6 0 -8.600257 -0.684731 -2.386407 41 8 0 -8.879247 -0.677321 -3.586394 42 6 0 -6.462854 0.611978 -2.680264 43 6 0 -5.608505 1.777068 -2.298047 44 7 0 -5.794635 3.067473 -2.766910 45 6 0 -4.544371 1.868503 -1.436842 46 6 0 -4.868528 3.871711 -2.199319 47 7 0 -4.090956 3.172950 -1.382207 48 1 0 -6.532021 -0.322881 -0.178233 49 1 0 -8.324385 1.339840 -1.821179 50 1 0 -5.853502 -0.297325 -2.623347 51 1 0 -6.806256 0.697374 -3.714847 52 1 0 -6.497099 3.365954 -3.431650 53 1 0 -4.093464 1.082547 -0.850512 54 1 0 -4.788090 4.929024 -2.401865 55 30 0 -2.450843 3.925360 -0.262092 56 6 0 4.164781 4.136138 -0.978700 57 8 0 4.101401 3.327868 -1.907439 58 6 0 5.372694 4.215345 -0.061584 59 1 0 6.277715 4.271413 -0.673377 60 1 0 5.348272 5.067944 0.622310 61 1 0 5.430578 3.293786 0.527848 62 7 0 1.208860 7.016577 -2.732235 63 1 0 1.220588 6.444025 -3.564242 64 1 0 0.868904 7.967373 -2.812368 65 6 0 -0.754488 10.367440 0.961015 66 8 0 -1.631789 10.872308 1.667313 67 6 0 0.232681 11.225767 0.185812 68 1 0 0.748615 11.891648 0.884854 69 1 0 0.976347 10.645269 -0.367007 70 1 0 -0.321052 11.855850 -0.518170 71 7 0 0.405652 6.679874 2.277597 72 1 0 0.831173 6.751926 1.356267 73 1 0 0.935082 6.240748 3.019230 74 6 0 -3.799145 -4.514619 2.422687 75 8 0 -4.989519 -4.209416 2.486427 76 6 0 -3.290926 -5.904243 2.752679 77 1 0 -3.912899 -6.641122 2.236879 78 1 0 -2.244421 -6.061610 2.479040 79 1 0 -3.402045 -6.074050 3.829239 80 7 0 -3.770143 -2.778208 -0.466091 81 1 0 -3.165227 -3.581187 -0.361812 82 1 0 -4.291175 -2.673598 -1.326725 83 6 0 -7.892167 1.011898 0.599656 84 8 0 -8.787027 1.833601 0.392263 85 6 0 -7.330890 0.764658 1.988458 86 1 0 -8.070527 0.209295 2.577132 87 1 0 -6.395798 0.200594 1.972732 88 1 0 -7.176111 1.728404 2.481723 89 7 0 -9.036089 -1.625393 -1.522234 90 1 0 -8.791630 -1.589021 -0.543295 91 1 0 -9.643062 -2.362557 -1.853860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0684011 0.0270508 0.0235926 Leave Link 202 at Sun Jan 5 01:09:48 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7571.2769951332 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6807 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.23D-11 GePol: Maximum weight of points = 0.20649 GePol: Number of points with low weight = 469 GePol: Fraction of low-weight points (<1% of avg) = 6.89% GePol: Cavity surface area = 863.070 Ang**2 GePol: Cavity volume = 970.714 Ang**3 Leave Link 301 at Sun Jan 5 01:09:48 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26966 LenP2D= 82681. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:09:49 2025, MaxMem= 4026531840 cpu: 21.7 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:09:49 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.009564 0.004343 -0.016064 Rot= 1.000000 -0.000117 -0.000155 -0.000214 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39259759166 Leave Link 401 at Sun Jan 5 01:09:52 2025, MaxMem= 4026531840 cpu: 67.4 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139005747. Iteration 1 A*A^-1 deviation from unit magnitude is 1.29D-14 for 6789. Iteration 1 A*A^-1 deviation from orthogonality is 7.34D-15 for 6789 5376. Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 6789. Iteration 1 A^-1*A deviation from orthogonality is 4.91D-15 for 6789 5376. E= -3298.68326516384 DIIS: error= 1.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68326516384 IErMin= 1 ErrMin= 1.22D-03 ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-03 BMatP= 3.38D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.759 Goal= None Shift= 0.000 GapD= 0.759 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.16D-04 MaxDP=8.17D-03 OVMax= 1.11D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-04 CP: 1.00D+00 E= -3298.68933684409 Delta-E= -0.006071680255 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68933684409 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-05 BMatP= 3.38D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.719D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.718D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=9.47D-04 DE=-6.07D-03 OVMax= 2.40D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 1.00D+00 1.09D+00 E= -3298.68940286449 Delta-E= -0.000066020395 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68940286449 IErMin= 3 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 3.85D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.319D-01 0.427D+00 0.604D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.319D-01 0.427D+00 0.605D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.16D-06 MaxDP=6.38D-04 DE=-6.60D-05 OVMax= 7.79D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.51D-06 CP: 1.00D+00 1.10D+00 6.98D-01 E= -3298.68941034894 Delta-E= -0.000007484459 Rises=F Damp=F DIIS: error= 9.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68941034894 IErMin= 4 ErrMin= 9.06D-05 ErrMax= 9.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-06 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.130D+00 0.393D+00 0.488D+00 Coeff: -0.105D-01 0.130D+00 0.393D+00 0.488D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=3.42D-04 DE=-7.48D-06 OVMax= 4.94D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.03D-06 CP: 1.00D+00 1.10D+00 7.63D-01 6.94D-01 E= -3298.68941426651 Delta-E= -0.000003917570 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68941426651 IErMin= 5 ErrMin= 2.17D-05 ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 5.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.102D-01 0.127D+00 0.250D+00 0.614D+00 Coeff: -0.136D-02 0.102D-01 0.127D+00 0.250D+00 0.614D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.53D-07 MaxDP=1.18D-04 DE=-3.92D-06 OVMax= 1.34D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.53D-07 CP: 1.00D+00 1.10D+00 7.91D-01 7.28D-01 7.35D-01 E= -3298.68941451182 Delta-E= -0.000000245305 Rises=F Damp=F DIIS: error= 8.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68941451182 IErMin= 6 ErrMin= 8.01D-06 ErrMax= 8.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-08 BMatP= 3.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D-03-0.132D-01 0.154D-01 0.715D-01 0.341D+00 0.585D+00 Coeff: 0.697D-03-0.132D-01 0.154D-01 0.715D-01 0.341D+00 0.585D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.22D-07 MaxDP=2.74D-05 DE=-2.45D-07 OVMax= 5.28D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.85D-07 CP: 1.00D+00 1.10D+00 7.96D-01 7.42D-01 7.83D-01 CP: 6.62D-01 E= -3298.68941455664 Delta-E= -0.000000044822 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68941455664 IErMin= 7 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 4.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-03-0.726D-02-0.627D-03 0.189D-01 0.128D+00 0.293D+00 Coeff-Com: 0.568D+00 Coeff: 0.435D-03-0.726D-02-0.627D-03 0.189D-01 0.128D+00 0.293D+00 Coeff: 0.568D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.56D-08 MaxDP=1.16D-05 DE=-4.48D-08 OVMax= 1.36D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.55D-08 CP: 1.00D+00 1.10D+00 7.95D-01 7.48D-01 7.97D-01 CP: 6.81D-01 8.20D-01 E= -3298.68941455907 Delta-E= -0.000000002425 Rises=F Damp=F DIIS: error= 8.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68941455907 IErMin= 8 ErrMin= 8.61D-07 ErrMax= 8.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-10 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03-0.198D-02-0.277D-02-0.675D-03 0.180D-01 0.741D-01 Coeff-Com: 0.326D+00 0.587D+00 Coeff: 0.136D-03-0.198D-02-0.277D-02-0.675D-03 0.180D-01 0.741D-01 Coeff: 0.326D+00 0.587D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=4.66D-06 DE=-2.42D-09 OVMax= 7.20D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 1.00D+00 1.10D+00 7.95D-01 7.48D-01 8.01D-01 CP: 7.04D-01 8.91D-01 7.19D-01 E= -3298.68941455975 Delta-E= -0.000000000684 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68941455975 IErMin= 9 ErrMin= 3.39D-07 ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 6.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-04-0.147D-03-0.162D-02-0.325D-02-0.785D-02 0.236D-02 Coeff-Com: 0.117D+00 0.354D+00 0.540D+00 Coeff: 0.207D-04-0.147D-03-0.162D-02-0.325D-02-0.785D-02 0.236D-02 Coeff: 0.117D+00 0.354D+00 0.540D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.49D-06 DE=-6.84D-10 OVMax= 2.20D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.41D-09 CP: 1.00D+00 1.10D+00 7.96D-01 7.48D-01 8.01D-01 CP: 7.10D-01 9.11D-01 7.79D-01 6.58D-01 E= -3298.68941455983 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 6.15D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68941455983 IErMin=10 ErrMin= 6.15D-08 ErrMax= 6.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-12 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-05 0.207D-03-0.470D-03-0.162D-02-0.669D-02-0.926D-02 Coeff-Com: 0.144D-01 0.101D+00 0.282D+00 0.621D+00 Coeff: -0.816D-05 0.207D-03-0.470D-03-0.162D-02-0.669D-02-0.926D-02 Coeff: 0.144D-01 0.101D+00 0.282D+00 0.621D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.04D-09 MaxDP=5.91D-07 DE=-7.64D-11 OVMax= 7.24D-07 Error on total polarization charges = 0.01309 SCF Done: E(RB3LYP) = -3298.68941456 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0283 KE= 3.207785836757D+03 PE=-2.291135379270D+04 EE= 8.833601546251D+03 Leave Link 502 at Sun Jan 5 01:11:07 2025, MaxMem= 4026531840 cpu: 1679.2 elap: 74.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:11:07 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= 42778 NPrTT= 267116 LenC2= 26966 LenP2D= 82681. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 303 Leave Link 701 at Sun Jan 5 01:11:10 2025, MaxMem= 4026531840 cpu: 71.3 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:11:10 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:11:23 2025, MaxMem= 4026531840 cpu: 302.9 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.41635200D+00-9.10422164D+00-1.25091180D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000044700 0.000158760 0.000019274 2 6 0.000176378 0.000088345 -0.000247905 3 6 -0.000036499 0.000100741 0.000851919 4 8 -0.000222763 0.000063365 -0.000491464 5 6 -0.000091436 -0.000245031 -0.000029758 6 16 0.000158803 0.000150897 0.000616471 7 1 -0.000076559 -0.000086484 0.000053812 8 1 -0.000039229 0.000052865 0.000061579 9 1 0.000037001 0.000019931 -0.000036815 10 1 -0.000034879 0.000050808 0.000075030 11 7 0.000371794 -0.000267862 -0.000378472 12 6 -0.000338839 -0.000445957 0.000243285 13 6 0.000240516 0.000332757 0.000055583 14 8 -0.000263824 -0.000147071 -0.000037380 15 6 -0.000042769 -0.000045724 0.000000170 16 16 0.000040903 0.000479746 -0.000175695 17 1 -0.000068323 0.000156581 0.000082125 18 1 -0.000107105 -0.000085481 0.000014046 19 1 -0.000017537 0.000071144 0.000044386 20 1 0.000042188 -0.000053748 -0.000030111 21 7 0.000108915 0.000038988 0.000046414 22 6 -0.000059025 -0.000115261 0.000034804 23 6 0.000296521 0.000221366 -0.000189542 24 8 0.000096805 -0.000056881 0.000122573 25 6 -0.000077351 0.000030359 0.000121306 26 6 0.000001253 0.000018059 -0.000057395 27 7 -0.000026640 -0.000099171 0.000129123 28 6 -0.000081961 -0.000006318 0.000072465 29 6 0.000014739 -0.000065096 -0.000121920 30 7 0.000241647 0.000017346 -0.000426799 31 1 0.000008158 -0.000018352 0.000010315 32 1 -0.000081306 -0.000059315 0.000010293 33 1 0.000039938 0.000065426 -0.000014318 34 1 -0.000098153 0.000013101 -0.000046330 35 1 0.000025214 0.000110088 -0.000021938 36 1 -0.000011057 -0.000011698 -0.000020619 37 1 -0.000010546 0.000010380 -0.000036001 38 7 -0.000024198 0.000114923 0.000031569 39 6 -0.000086895 0.000227123 -0.000034685 40 6 0.000322707 -0.000173985 -0.000042221 41 8 -0.000158809 -0.000033599 -0.000053616 42 6 0.000109536 -0.000140599 -0.000035486 43 6 0.000015247 0.000030009 0.000018361 44 7 -0.000092522 -0.000054385 0.000064162 45 6 0.000109166 -0.000183798 -0.000172270 46 6 -0.000037807 -0.000052693 0.000004324 47 7 -0.000200296 0.000489899 0.000106583 48 1 0.000051852 -0.000127247 -0.000066528 49 1 0.000081227 0.000028831 0.000030760 50 1 0.000005859 0.000062006 0.000138870 51 1 0.000044932 -0.000000282 0.000027396 52 1 -0.000000222 -0.000024221 -0.000004432 53 1 -0.000175535 0.000032562 0.000059132 54 1 -0.000066965 0.000027262 0.000076037 55 30 0.000205107 -0.000562471 -0.000090756 56 6 0.000059699 0.000039561 -0.000092715 57 8 -0.000084508 -0.000117144 -0.000023945 58 6 0.000081940 -0.000099827 0.000076781 59 1 -0.000000171 0.000046098 -0.000033717 60 1 -0.000040658 -0.000019171 -0.000037322 61 1 0.000019068 0.000018724 0.000000080 62 7 -0.000024385 0.000016922 -0.000120273 63 1 0.000025748 -0.000014923 -0.000121828 64 1 -0.000023139 -0.000029454 0.000018747 65 6 0.000144087 0.000482858 0.000023438 66 8 0.000078433 -0.000144650 -0.000049253 67 6 -0.000007773 0.000051841 -0.000047766 68 1 0.000009947 0.000002693 -0.000006939 69 1 -0.000032959 -0.000004457 -0.000013577 70 1 0.000027535 -0.000002338 -0.000006625 71 7 -0.000280497 -0.000245456 -0.000150855 72 1 0.000211760 -0.000113733 0.000040910 73 1 0.000118364 0.000207044 0.000078330 74 6 -0.000151549 -0.000195161 -0.000166379 75 8 0.000061017 0.000125528 0.000073833 76 6 -0.000094785 -0.000125192 0.000142081 77 1 0.000034924 0.000017636 -0.000026576 78 1 -0.000000989 0.000094785 -0.000002670 79 1 0.000076844 -0.000031166 0.000022534 80 7 -0.000007444 -0.000026467 -0.000007696 81 1 -0.000064456 -0.000043416 -0.000007312 82 1 -0.000006809 -0.000011483 -0.000002490 83 6 -0.000206661 -0.000032217 0.000025698 84 8 -0.000013021 0.000064310 -0.000004482 85 6 -0.000002298 0.000021857 0.000018232 86 1 0.000005473 0.000024184 -0.000017992 87 1 -0.000010038 -0.000009054 0.000047100 88 1 0.000065969 -0.000007444 0.000020300 89 7 -0.000188396 -0.000044508 0.000017102 90 1 0.000078032 -0.000016845 -0.000033769 91 1 -0.000030961 0.000019123 0.000009304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851919 RMS 0.000144715 Leave Link 716 at Sun Jan 5 01:11:23 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 0.001632894 RMS 0.000181344 Search for a local minimum. Step number 77 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18134D-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 62 63 56 68 66 70 71 69 72 73 74 75 76 77 DE= -7.09D-05 DEPred=-7.80D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.4142D-01 4.3609D-01 Trust test= 9.08D-01 RLast= 1.45D-01 DXMaxT set to 1.41D-01 ITU= 1 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 ITU= 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00005 0.00081 0.00137 0.00175 0.00274 Eigenvalues --- 0.00318 0.00357 0.00372 0.00450 0.00481 Eigenvalues --- 0.00491 0.00525 0.00586 0.00618 0.00661 Eigenvalues --- 0.00666 0.00727 0.00857 0.00861 0.00935 Eigenvalues --- 0.01081 0.01196 0.01281 0.01331 0.01364 Eigenvalues --- 0.01437 0.01458 0.01496 0.01501 0.01609 Eigenvalues --- 0.01752 0.01827 0.01951 0.01995 0.02060 Eigenvalues --- 0.02087 0.02120 0.02145 0.02184 0.02194 Eigenvalues --- 0.02273 0.02295 0.02361 0.02380 0.02401 Eigenvalues --- 0.02414 0.02467 0.02484 0.02504 0.02557 Eigenvalues --- 0.02591 0.02619 0.02919 0.03034 0.03239 Eigenvalues --- 0.03408 0.03526 0.03618 0.03755 0.03950 Eigenvalues --- 0.04087 0.04120 0.04263 0.04441 0.04726 Eigenvalues --- 0.04798 0.04943 0.05062 0.05240 0.05367 Eigenvalues --- 0.05436 0.05521 0.05820 0.05949 0.06040 Eigenvalues --- 0.06104 0.06358 0.06426 0.06573 0.06676 Eigenvalues --- 0.06859 0.06945 0.06955 0.06989 0.07379 Eigenvalues --- 0.07487 0.07579 0.07599 0.07672 0.07852 Eigenvalues --- 0.08104 0.09516 0.09612 0.09688 0.10542 Eigenvalues --- 0.11159 0.11511 0.11657 0.12110 0.12695 Eigenvalues --- 0.13039 0.13483 0.13716 0.14125 0.14681 Eigenvalues --- 0.14894 0.15088 0.15353 0.15679 0.15692 Eigenvalues --- 0.15857 0.15913 0.15923 0.15955 0.15961 Eigenvalues --- 0.15979 0.15982 0.15994 0.15997 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16003 0.16013 Eigenvalues --- 0.16020 0.16035 0.16048 0.16049 0.16063 Eigenvalues --- 0.16089 0.16109 0.16166 0.16293 0.16574 Eigenvalues --- 0.16799 0.17061 0.17756 0.17935 0.18254 Eigenvalues --- 0.18543 0.19149 0.19831 0.20232 0.20590 Eigenvalues --- 0.21254 0.21830 0.22069 0.22164 0.22403 Eigenvalues --- 0.22582 0.22856 0.22972 0.23355 0.23533 Eigenvalues --- 0.23719 0.23901 0.24077 0.24490 0.24782 Eigenvalues --- 0.24901 0.24968 0.25033 0.25071 0.25142 Eigenvalues --- 0.25269 0.25401 0.25491 0.25530 0.25817 Eigenvalues --- 0.25945 0.26208 0.26972 0.28635 0.28940 Eigenvalues --- 0.29266 0.29290 0.29469 0.29829 0.29963 Eigenvalues --- 0.30715 0.31090 0.31506 0.31543 0.31567 Eigenvalues --- 0.31695 0.31963 0.32816 0.33241 0.33442 Eigenvalues --- 0.33605 0.34254 0.34701 0.34780 0.34804 Eigenvalues --- 0.34810 0.34811 0.34812 0.34814 0.34816 Eigenvalues --- 0.34817 0.34836 0.34855 0.35177 0.35284 Eigenvalues --- 0.35736 0.35875 0.35943 0.35982 0.36009 Eigenvalues --- 0.36030 0.36056 0.36081 0.36095 0.36115 Eigenvalues --- 0.36116 0.36145 0.36208 0.36289 0.36439 Eigenvalues --- 0.36782 0.38382 0.40254 0.43162 0.43844 Eigenvalues --- 0.45002 0.45836 0.45966 0.45970 0.45975 Eigenvalues --- 0.45994 0.46019 0.46067 0.46277 0.47285 Eigenvalues --- 0.48153 0.48336 0.51190 0.51259 0.51338 Eigenvalues --- 0.51451 0.51496 0.52686 0.53491 0.54059 Eigenvalues --- 0.54211 0.54700 0.54933 0.55178 0.56088 Eigenvalues --- 0.56284 0.57504 0.57566 0.58407 0.62127 Eigenvalues --- 0.73787 0.91396 0.91496 0.91959 0.93495 Eigenvalues --- 0.95191 0.97428 0.98010 1.02718 1.37254 Eigenvalues --- 1.61212 2.70368 Eigenvalue 1 is 5.03D-05 Eigenvector: D207 D206 D205 D210 D209 1 -0.25502 -0.24994 -0.24899 -0.23593 -0.23085 D208 D40 D41 D39 D195 1 -0.22989 -0.19903 -0.19279 -0.18298 -0.16021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 RFO step: Lambda=-9.02446200D-05. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-03 Rises=F DC= -7.09D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1489185971D-01 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 3.02D-04 Info= 0 Equed=N FErr= 1.89D-13 BErr= 1.44D-16 DidBck=F Rises=F RFO-DIIS coefs: 1.36983 0.15734 -0.29120 0.75859 -0.37980 RFO-DIIS coefs: -0.61476 Iteration 1 RMS(Cart)= 0.03148465 RMS(Int)= 0.00013209 Iteration 2 RMS(Cart)= 0.00056617 RMS(Int)= 0.00001938 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001938 ITry= 1 IFail=0 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75572 -0.00009 0.00062 -0.00057 0.00005 2.75577 R2 1.91169 -0.00002 0.00018 -0.00014 0.00004 1.91173 R3 2.57417 0.00013 -0.00028 0.00057 0.00029 2.57445 R4 2.89485 0.00021 0.00025 0.00013 0.00037 2.89522 R5 2.91914 0.00000 -0.00074 0.00117 0.00044 2.91957 R6 2.06457 -0.00008 0.00025 -0.00039 -0.00014 2.06443 R7 2.35351 -0.00036 0.00039 -0.00078 -0.00039 2.35311 R8 2.52943 0.00019 -0.00052 0.00066 0.00014 2.52957 R9 3.49986 -0.00029 0.00056 -0.00079 -0.00023 3.49963 R10 2.06670 -0.00001 -0.00007 0.00010 0.00002 2.06672 R11 2.06566 0.00009 -0.00020 0.00035 0.00015 2.06581 R12 4.42155 -0.00048 0.00100 -0.00245 -0.00144 4.42010 R13 2.76037 0.00065 -0.00151 0.00269 0.00117 2.76155 R14 1.92283 -0.00016 0.00025 -0.00041 -0.00015 1.92268 R15 2.57066 0.00035 -0.00060 0.00107 0.00046 2.57112 R16 2.91792 0.00000 -0.00011 0.00014 0.00003 2.91795 R17 2.91394 -0.00017 -0.00020 -0.00019 -0.00039 2.91355 R18 2.06046 0.00004 -0.00013 0.00001 -0.00012 2.06034 R19 2.32715 0.00006 -0.00010 -0.00006 -0.00016 2.32699 R20 2.56301 0.00012 0.00012 -0.00001 0.00011 2.56312 R21 3.49889 -0.00011 0.00015 -0.00017 -0.00002 3.49887 R22 2.06885 0.00002 -0.00003 0.00002 -0.00000 2.06885 R23 2.06334 0.00007 -0.00030 0.00019 -0.00010 2.06324 R24 4.40131 -0.00000 -0.00173 0.00106 -0.00067 4.40064 R25 2.74895 0.00012 -0.00022 0.00049 0.00027 2.74923 R26 1.91187 0.00001 0.00003 -0.00001 0.00003 1.91190 R27 2.58665 0.00014 -0.00044 0.00047 0.00004 2.58669 R28 2.91164 -0.00007 -0.00026 0.00025 -0.00001 2.91163 R29 2.93590 -0.00007 -0.00044 0.00021 -0.00024 2.93566 R30 2.06791 0.00004 -0.00002 0.00004 0.00001 2.06793 R31 2.33816 -0.00011 -0.00012 -0.00030 -0.00041 2.33774 R32 2.53994 0.00005 0.00001 0.00035 0.00036 2.54031 R33 2.82334 0.00011 0.00009 0.00037 0.00046 2.82380 R34 2.07366 -0.00001 0.00008 -0.00006 0.00002 2.07368 R35 2.06944 -0.00002 -0.00022 -0.00003 -0.00025 2.06919 R36 2.61757 0.00006 0.00021 0.00014 0.00035 2.61792 R37 2.59191 0.00002 -0.00040 0.00034 -0.00006 2.59185 R38 2.55292 0.00006 0.00013 0.00001 0.00015 2.55307 R39 1.91319 -0.00006 0.00019 -0.00013 0.00006 1.91325 R40 2.61225 0.00002 -0.00004 0.00016 0.00012 2.61238 R41 2.04112 0.00002 -0.00005 0.00007 0.00002 2.04114 R42 2.50542 -0.00008 -0.00002 -0.00012 -0.00013 2.50528 R43 2.04032 -0.00001 0.00001 -0.00005 -0.00004 2.04028 R44 4.01844 -0.00015 -0.00262 -0.00247 -0.00509 4.01335 R45 2.74365 0.00001 -0.00015 0.00009 -0.00006 2.74359 R46 1.92837 0.00010 0.00015 -0.00017 -0.00001 1.92836 R47 2.58854 0.00016 -0.00018 0.00044 0.00026 2.58880 R48 2.91708 0.00021 -0.00046 0.00104 0.00058 2.91765 R49 2.93003 0.00005 0.00005 -0.00001 0.00005 2.93008 R50 2.06943 -0.00002 -0.00004 -0.00016 -0.00020 2.06923 R51 2.32817 0.00009 -0.00007 0.00004 -0.00002 2.32814 R52 2.55049 0.00006 -0.00006 0.00004 -0.00001 2.55048 R53 2.82414 -0.00003 0.00015 -0.00028 -0.00013 2.82401 R54 2.07128 -0.00004 0.00006 -0.00026 -0.00020 2.07109 R55 2.06627 -0.00004 0.00016 -0.00021 -0.00005 2.06622 R56 2.61822 -0.00005 0.00006 0.00009 0.00015 2.61837 R57 2.59273 -0.00010 0.00046 -0.00067 -0.00022 2.59251 R58 2.55402 0.00006 -0.00004 0.00018 0.00013 2.55415 R59 1.91267 -0.00000 0.00003 -0.00003 -0.00000 1.91266 R60 2.61176 0.00017 -0.00023 0.00039 0.00016 2.61192 R61 2.03953 -0.00007 0.00010 -0.00024 -0.00014 2.03939 R62 2.50740 0.00002 -0.00018 -0.00004 -0.00022 2.50718 R63 2.04003 0.00001 -0.00003 0.00006 0.00003 2.04006 R64 4.01350 0.00011 0.00272 -0.00220 0.00052 4.01402 R65 2.32971 0.00010 -0.00001 0.00015 0.00014 2.32985 R66 2.86991 0.00005 -0.00020 0.00035 0.00016 2.87007 R67 2.06707 0.00002 0.00002 0.00002 0.00004 2.06711 R68 2.06597 -0.00004 -0.00003 -0.00011 -0.00014 2.06583 R69 2.07014 -0.00001 0.00006 -0.00004 0.00002 2.07016 R70 1.90871 0.00011 -0.00018 0.00020 0.00002 1.90873 R71 1.91414 -0.00002 0.00005 -0.00007 -0.00002 1.91412 R72 2.33242 -0.00014 0.00020 -0.00016 0.00005 2.33247 R73 2.87348 0.00005 -0.00007 0.00024 0.00017 2.87365 R74 2.06858 0.00001 0.00015 0.00001 0.00016 2.06874 R75 2.06632 -0.00002 0.00000 -0.00011 -0.00011 2.06620 R76 2.06941 -0.00002 -0.00012 -0.00001 -0.00013 2.06929 R77 1.92261 0.00004 0.00037 -0.00025 0.00013 1.92274 R78 1.91147 0.00003 0.00005 0.00004 0.00009 1.91156 R79 2.32536 -0.00002 0.00009 -0.00007 0.00002 2.32538 R80 2.86481 0.00008 -0.00027 0.00049 0.00022 2.86503 R81 2.06654 -0.00002 -0.00014 -0.00003 -0.00017 2.06638 R82 2.06561 -0.00001 0.00001 -0.00011 -0.00010 2.06551 R83 2.07023 0.00001 0.00019 0.00004 0.00023 2.07046 R84 1.91000 -0.00001 0.00004 -0.00007 -0.00003 1.90997 R85 1.91144 0.00001 0.00008 -0.00006 0.00002 1.91145 R86 2.32903 0.00005 0.00015 0.00010 0.00025 2.32928 R87 2.86898 0.00008 -0.00014 0.00043 0.00029 2.86927 R88 2.07184 -0.00003 -0.00001 -0.00004 -0.00005 2.07179 R89 2.06388 -0.00000 -0.00010 0.00013 0.00002 2.06391 R90 2.06670 0.00001 0.00005 -0.00006 -0.00001 2.06669 R91 1.90797 -0.00002 -0.00001 -0.00007 -0.00008 1.90790 R92 1.91021 0.00000 -0.00001 0.00005 0.00003 1.91025 A1 2.04242 0.00013 -0.00106 0.00094 -0.00012 2.04230 A2 2.14201 -0.00031 0.00015 -0.00122 -0.00107 2.14094 A3 2.09736 0.00018 0.00100 0.00027 0.00127 2.09863 A4 1.86614 0.00036 -0.00094 0.00361 0.00266 1.86880 A5 1.93934 0.00003 -0.00093 0.00077 -0.00017 1.93917 A6 1.86836 -0.00012 0.00079 -0.00127 -0.00048 1.86789 A7 1.94539 -0.00036 0.00083 -0.00017 0.00066 1.94605 A8 1.93771 -0.00004 -0.00032 -0.00158 -0.00190 1.93581 A9 1.90538 0.00013 0.00054 -0.00133 -0.00079 1.90460 A10 2.09293 0.00064 -0.00062 0.00239 0.00177 2.09470 A11 2.04898 -0.00039 0.00058 -0.00148 -0.00091 2.04807 A12 2.14093 -0.00025 0.00012 -0.00094 -0.00083 2.14010 A13 1.96642 -0.00069 0.00098 -0.00308 -0.00210 1.96431 A14 1.86893 0.00035 -0.00004 -0.00038 -0.00042 1.86851 A15 1.90368 -0.00005 -0.00025 0.00107 0.00081 1.90449 A16 1.91070 0.00028 -0.00036 0.00105 0.00070 1.91139 A17 1.92851 0.00017 -0.00025 0.00095 0.00070 1.92921 A18 1.88291 -0.00004 -0.00011 0.00049 0.00038 1.88329 A19 1.83019 -0.00014 0.00237 0.00253 0.00491 1.83510 A20 2.04483 -0.00002 -0.00018 0.00024 0.00004 2.04487 A21 2.14964 0.00026 -0.00047 0.00086 0.00036 2.15000 A22 2.08805 -0.00023 0.00080 -0.00088 -0.00010 2.08796 A23 1.94460 -0.00002 -0.00132 -0.00076 -0.00208 1.94252 A24 1.90109 -0.00018 0.00044 -0.00030 0.00014 1.90123 A25 1.86118 0.00022 -0.00105 0.00096 -0.00009 1.86109 A26 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0.22863 -0.00000 -0.00138 0.00012 -0.00126 0.22737 D106 -3.11750 -0.00010 -0.00075 -0.00048 -0.00123 -3.11873 D107 0.03735 -0.00003 0.00039 -0.00064 -0.00027 0.03709 D108 0.00893 -0.00006 -0.00095 0.00104 0.00010 0.00903 D109 -3.11940 0.00001 0.00018 0.00088 0.00106 -3.11835 D110 3.11399 0.00013 0.00062 0.00205 0.00267 3.11667 D111 -0.02183 0.00003 -0.00092 0.00100 0.00005 -0.02178 D112 -0.01089 0.00008 0.00086 0.00035 0.00120 -0.00969 D113 3.13647 -0.00001 -0.00068 -0.00071 -0.00142 3.13506 D114 -0.00379 0.00002 0.00073 -0.00214 -0.00142 -0.00522 D115 -3.13948 0.00005 0.00122 -0.00078 0.00042 -3.13906 D116 3.12474 -0.00005 -0.00040 -0.00196 -0.00236 3.12238 D117 -0.01095 -0.00002 0.00010 -0.00059 -0.00051 -0.01146 D118 0.00885 -0.00008 -0.00045 -0.00163 -0.00207 0.00678 D119 -2.93481 -0.00011 0.00638 -0.00186 0.00444 -2.93038 D120 -3.13802 0.00001 0.00097 -0.00066 0.00033 -3.13769 D121 0.20150 -0.00002 0.00779 -0.00089 0.00684 0.20833 D122 -0.00301 0.00004 -0.00018 0.00230 0.00212 -0.00089 D123 2.94051 0.00009 -0.00835 0.00221 -0.00622 2.93429 D124 3.13254 0.00000 -0.00068 0.00090 0.00024 3.13278 D125 -0.20712 0.00006 -0.00886 0.00081 -0.00811 -0.21523 D126 -0.69132 -0.00042 0.01610 -0.00092 0.01523 -0.67609 D127 -3.11035 0.00037 0.00424 0.00410 0.00829 -3.10206 D128 1.19014 0.00036 0.01081 0.00245 0.01325 1.20340 D129 2.68666 -0.00046 0.02491 -0.00088 0.02407 2.71073 D130 0.26763 0.00033 0.01304 0.00413 0.01713 0.28476 D131 -1.71506 0.00032 0.01962 0.00248 0.02210 -1.69297 D132 1.52140 -0.00005 0.00867 0.00060 0.00927 1.53067 D133 -0.65027 -0.00005 0.00984 -0.00042 0.00942 -0.64085 D134 -2.73394 -0.00003 0.00849 0.00094 0.00943 -2.72452 D135 -1.90732 -0.00001 0.01199 0.00319 0.01518 -1.89213 D136 2.20420 -0.00001 0.01317 0.00217 0.01534 2.21953 D137 0.12052 0.00001 0.01181 0.00353 0.01534 0.13586 D138 0.12668 -0.00005 -0.00173 0.00017 -0.00156 0.12512 D139 -3.04855 -0.00001 -0.00191 -0.00108 -0.00299 -3.05154 D140 2.98163 -0.00004 0.00160 0.00256 0.00416 2.98578 D141 -0.19361 0.00000 0.00143 0.00130 0.00273 -0.19088 D142 -3.04440 -0.00014 -0.00387 -0.00938 -0.01325 -3.05765 D143 0.10673 -0.00005 -0.00515 -0.00761 -0.01275 0.09398 D144 -0.84524 0.00001 -0.00448 -0.00958 -0.01405 -0.85929 D145 2.30589 0.00011 -0.00575 -0.00781 -0.01355 2.29233 D146 1.20473 -0.00007 -0.00499 -0.00927 -0.01426 1.19047 D147 -1.92733 0.00003 -0.00626 -0.00750 -0.01376 -1.94109 D148 -1.04020 -0.00005 -0.00029 -0.00110 -0.00139 -1.04159 D149 1.07304 -0.00001 0.00001 -0.00245 -0.00245 1.07059 D150 3.08480 0.00002 0.00015 -0.00135 -0.00120 3.08359 D151 3.01839 -0.00003 0.00046 -0.00199 -0.00154 3.01685 D152 -1.15157 0.00001 0.00075 -0.00335 -0.00260 -1.15416 D153 0.86020 0.00004 0.00089 -0.00225 -0.00135 0.85884 D154 1.01069 -0.00005 0.00176 -0.00268 -0.00092 1.00977 D155 3.12392 -0.00002 0.00206 -0.00404 -0.00198 3.12194 D156 -1.14750 0.00002 0.00220 -0.00293 -0.00074 -1.14824 D157 0.00139 -0.00011 0.00242 -0.00452 -0.00210 -0.00072 D158 3.10714 -0.00008 0.00138 -0.00127 0.00011 3.10725 D159 -3.13031 -0.00001 0.00110 -0.00269 -0.00159 -3.13190 D160 -0.02456 0.00002 0.00007 0.00056 0.00062 -0.02394 D161 -1.52748 0.00025 0.01069 0.01020 0.02089 -1.50659 D162 1.58016 0.00024 0.01100 0.00684 0.01784 1.59800 D163 2.63876 0.00013 0.00990 0.01143 0.02133 2.66009 D164 -0.53679 0.00012 0.01021 0.00807 0.01828 -0.51850 D165 0.59599 0.00013 0.00998 0.01065 0.02063 0.61662 D166 -2.57955 0.00012 0.01029 0.00729 0.01758 -2.56197 D167 3.11827 -0.00004 0.00067 -0.00218 -0.00151 3.11677 D168 -0.03467 0.00001 0.00079 -0.00128 -0.00049 -0.03515 D169 0.00318 -0.00003 0.00042 0.00045 0.00087 0.00406 D170 3.13343 0.00002 0.00054 0.00136 0.00190 3.13532 D171 -3.11493 -0.00002 0.00012 0.00085 0.00097 -3.11396 D172 0.01076 -0.00004 -0.00048 -0.00191 -0.00238 0.00837 D173 -0.00236 -0.00003 0.00038 -0.00201 -0.00163 -0.00399 D174 3.12333 -0.00005 -0.00022 -0.00477 -0.00499 3.11834 D175 -0.00294 0.00008 -0.00111 0.00133 0.00022 -0.00273 D176 3.13267 0.00006 -0.00032 0.00209 0.00178 3.13445 D177 -3.13333 0.00003 -0.00123 0.00043 -0.00079 -3.13412 D178 0.00228 0.00001 -0.00044 0.00120 0.00077 0.00305 D179 0.00066 0.00008 -0.00104 0.00283 0.00179 0.00246 D180 -3.11633 0.00005 0.00787 -0.00584 0.00205 -3.11428 D181 -3.12618 0.00010 -0.00049 0.00541 0.00491 -3.12127 D182 0.04001 0.00008 0.00841 -0.00326 0.00517 0.04518 D183 0.00141 -0.00010 0.00131 -0.00252 -0.00121 0.00019 D184 3.11881 -0.00008 -0.00740 0.00588 -0.00150 3.11731 D185 -3.13404 -0.00007 0.00050 -0.00331 -0.00282 -3.13686 D186 -0.01664 -0.00005 -0.00822 0.00509 -0.00310 -0.01974 D187 1.70590 0.00035 -0.02169 -0.00618 -0.02794 1.67796 D188 -2.23025 -0.00049 -0.03301 -0.00599 -0.03893 -2.26918 D189 -0.29184 0.00039 -0.02681 -0.00319 -0.03000 -0.32183 D190 -1.40643 0.00033 -0.01112 -0.01642 -0.02761 -1.43404 D191 0.94060 -0.00052 -0.02245 -0.01623 -0.03860 0.90200 D192 2.87902 0.00036 -0.01624 -0.01343 -0.02967 2.84935 D193 -2.27565 0.00004 0.00498 0.00018 0.00517 -2.27048 D194 -0.14868 -0.00001 0.00561 -0.00079 0.00482 -0.14386 D195 1.96791 0.00000 0.00567 -0.00081 0.00486 1.97276 D196 0.87181 0.00005 0.00313 0.00259 0.00572 0.87753 D197 2.99878 0.00001 0.00375 0.00162 0.00538 3.00416 D198 -1.16782 0.00001 0.00382 0.00160 0.00541 -1.16240 D199 -2.16408 0.00001 0.01715 -0.00096 0.01619 -2.14789 D200 -0.04151 0.00001 0.01664 -0.00098 0.01565 -0.02585 D201 2.08018 -0.00001 0.01728 -0.00155 0.01573 2.09592 D202 0.98158 0.00002 0.01495 0.00104 0.01598 0.99757 D203 3.10415 0.00002 0.01444 0.00101 0.01545 3.11960 D204 -1.05734 0.00000 0.01508 0.00045 0.01553 -1.04181 D205 -2.30464 0.00002 -0.01687 -0.00232 -0.01919 -2.32384 D206 -0.17685 -0.00003 -0.01553 -0.00362 -0.01915 -0.19600 D207 1.93749 -0.00008 -0.01605 -0.00405 -0.02010 1.91738 D208 0.83555 0.00009 -0.01920 0.00347 -0.01573 0.81982 D209 2.96334 0.00003 -0.01786 0.00217 -0.01569 2.94765 D210 -1.20550 -0.00001 -0.01837 0.00173 -0.01664 -1.22214 D211 -1.83346 -0.00004 -0.00201 0.00415 0.00213 -1.83133 D212 0.27866 -0.00005 -0.00224 0.00383 0.00160 0.28025 D213 2.41116 -0.00005 -0.00191 0.00361 0.00170 2.41286 D214 1.27470 0.00000 -0.00219 0.00290 0.00072 1.27542 D215 -2.89637 -0.00001 -0.00241 0.00259 0.00018 -2.89618 D216 -0.76386 -0.00001 -0.00208 0.00237 0.00029 -0.76357 Item Value Threshold Converged? Maximum Force 0.001633 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.117763 0.001800 NO RMS Displacement 0.031488 0.001200 NO Predicted change in Energy=-2.852768D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:11:23 2025, MaxMem= 4026531840 cpu: 3.0 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.153913 4.989621 -0.708008 2 6 0 1.900171 5.025616 -1.451951 3 6 0 1.455519 6.490466 -1.513502 4 8 0 1.383041 7.163896 -0.468610 5 6 0 0.829451 4.136558 -0.781074 6 16 0 -0.713901 3.996195 -1.794972 7 1 0 3.236952 5.614734 0.083045 8 1 0 2.110540 4.639591 -2.452040 9 1 0 1.271939 3.145026 -0.650059 10 1 0 0.601826 4.536683 0.210455 11 7 0 -0.579657 9.032817 0.799019 12 6 0 -1.461571 8.057061 1.435933 13 6 0 -0.749821 7.333286 2.599484 14 8 0 -1.208376 7.359476 3.742009 15 6 0 -2.020484 7.108511 0.356599 16 16 0 -3.135999 5.782066 1.007991 17 1 0 0.155411 8.670484 0.196052 18 1 0 -2.270819 8.622856 1.898230 19 1 0 -2.573062 7.723264 -0.361242 20 1 0 -1.195038 6.640833 -0.183754 21 7 0 -2.843542 -3.586484 2.048715 22 6 0 -3.208358 -2.190426 1.863090 23 6 0 -4.016229 -1.952971 0.572769 24 8 0 -4.832715 -1.025117 0.519829 25 6 0 -1.915030 -1.330305 1.891582 26 6 0 -2.140247 0.141662 1.767104 27 7 0 -2.722809 0.922895 2.751719 28 6 0 -1.874144 1.012226 0.741213 29 6 0 -2.800009 2.195201 2.303895 30 7 0 -2.292678 2.284825 1.082354 31 1 0 -1.863438 -3.828479 2.115321 32 1 0 -3.874505 -1.882665 2.674893 33 1 0 -1.394084 -1.556029 2.830642 34 1 0 -1.255590 -1.643899 1.075644 35 1 0 -3.030911 0.607545 3.663137 36 1 0 -1.414624 0.808198 -0.214762 37 1 0 -3.212678 3.011844 2.877031 38 7 0 -7.365514 0.215991 -0.401588 39 6 0 -7.713050 0.421333 -1.796189 40 6 0 -8.587056 -0.694664 -2.408122 41 8 0 -8.870789 -0.674052 -3.606827 42 6 0 -6.454707 0.615677 -2.681033 43 6 0 -5.610997 1.784656 -2.287485 44 7 0 -5.817122 3.080338 -2.733081 45 6 0 -4.542006 1.875302 -1.432420 46 6 0 -4.896522 3.886527 -2.159167 47 7 0 -4.103575 3.184107 -1.360360 48 1 0 -6.528166 -0.326072 -0.186371 49 1 0 -8.326017 1.328033 -1.830327 50 1 0 -5.839147 -0.289268 -2.623445 51 1 0 -6.791792 0.703616 -3.717450 52 1 0 -6.529050 3.381368 -3.386505 53 1 0 -4.079722 1.086051 -0.859672 54 1 0 -4.831811 4.948323 -2.343111 55 30 0 -2.461923 3.936483 -0.241957 56 6 0 4.158833 4.118136 -1.002332 57 8 0 4.087310 3.318041 -1.937632 58 6 0 5.375086 4.189074 -0.095482 59 1 0 6.274047 4.256503 -0.715054 60 1 0 5.354299 5.032440 0.599764 61 1 0 5.441435 3.259989 0.481124 62 7 0 1.187455 7.001461 -2.721332 63 1 0 1.192557 6.429341 -3.553718 64 1 0 0.844255 7.951382 -2.797827 65 6 0 -0.722461 10.377188 0.952158 66 8 0 -1.596278 10.890720 1.656568 67 6 0 0.277686 11.225409 0.182306 68 1 0 0.810872 11.872102 0.886529 69 1 0 1.006685 10.636855 -0.381308 70 1 0 -0.266679 11.875097 -0.510976 71 7 0 0.397881 6.684410 2.281024 72 1 0 0.828690 6.746641 1.361364 73 1 0 0.923789 6.253044 3.029749 74 6 0 -3.788157 -4.511941 2.402114 75 8 0 -4.982176 -4.217700 2.446475 76 6 0 -3.272792 -5.899048 2.732145 77 1 0 -3.888445 -6.639117 2.213524 78 1 0 -2.224456 -6.048921 2.461535 79 1 0 -3.385398 -6.071115 3.808314 80 7 0 -3.729224 -2.752944 -0.468739 81 1 0 -3.120067 -3.552269 -0.361266 82 1 0 -4.238635 -2.646698 -1.336113 83 6 0 -7.917715 0.977194 0.594584 84 8 0 -8.826779 1.783839 0.389063 85 6 0 -7.363346 0.724249 1.985299 86 1 0 -8.096418 0.146978 2.560912 87 1 0 -6.417213 0.178845 1.970880 88 1 0 -7.231776 1.684704 2.491535 89 7 0 -9.009938 -1.651601 -1.555471 90 1 0 -8.761350 -1.627246 -0.577241 91 1 0 -9.610045 -2.390734 -1.895167 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0684123 0.0270401 0.0235843 Leave Link 202 at Sun Jan 5 01:11:23 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7571.0316475598 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6813 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.49D-11 GePol: Maximum weight of points = 0.20650 GePol: Number of points with low weight = 496 GePol: Fraction of low-weight points (<1% of avg) = 7.28% GePol: Cavity surface area = 863.409 Ang**2 GePol: Cavity volume = 971.118 Ang**3 Leave Link 301 at Sun Jan 5 01:11:23 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 26971 LenP2D= 82700. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:11:24 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:11:24 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.004509 0.005078 0.004060 Rot= 1.000000 0.000117 0.000089 -0.000057 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39270106788 Leave Link 401 at Sun Jan 5 01:11:27 2025, MaxMem= 4026531840 cpu: 67.3 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139250907. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 6810. Iteration 1 A*A^-1 deviation from orthogonality is 5.97D-15 for 6798 6382. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 6810. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 6801 6799. E= -3298.68554157168 DIIS: error= 7.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68554157168 IErMin= 1 ErrMin= 7.46D-04 ErrMax= 7.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-03 BMatP= 2.12D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.760 Goal= None Shift= 0.000 RMSDP=9.22D-05 MaxDP=5.21D-03 OVMax= 8.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.22D-05 CP: 1.00D+00 E= -3298.68938488518 Delta-E= -0.003843313500 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68938488518 IErMin= 2 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 2.12D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.696D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.696D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=7.07D-04 DE=-3.84D-03 OVMax= 1.37D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 1.09D+00 E= -3298.68942477503 Delta-E= -0.000039889848 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68942477503 IErMin= 2 ErrMin= 1.08D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 2.64D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.374D-01 0.510D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.374D-01 0.510D+00 0.528D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=6.30D-04 DE=-3.99D-05 OVMax= 9.98D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.08D-06 CP: 1.00D+00 1.10D+00 6.77D-01 E= -3298.68943385187 Delta-E= -0.000009076835 Rises=F Damp=F DIIS: error= 6.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68943385187 IErMin= 4 ErrMin= 6.10D-05 ErrMax= 6.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-06 BMatP= 1.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.129D+00 0.353D+00 0.528D+00 Coeff: -0.106D-01 0.129D+00 0.353D+00 0.528D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=2.70D-04 DE=-9.08D-06 OVMax= 4.31D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 1.00D+00 1.10D+00 7.71D-01 6.47D-01 E= -3298.68943748086 Delta-E= -0.000003628997 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68943748086 IErMin= 5 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 4.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02 0.171D-01 0.121D+00 0.244D+00 0.620D+00 Coeff: -0.198D-02 0.171D-01 0.121D+00 0.244D+00 0.620D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.02D-07 MaxDP=7.17D-05 DE=-3.63D-06 OVMax= 7.26D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.12D-07 CP: 1.00D+00 1.10D+00 7.86D-01 6.96D-01 7.44D-01 E= -3298.68943760313 Delta-E= -0.000000122265 Rises=F Damp=F DIIS: error= 7.41D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68943760313 IErMin= 6 ErrMin= 7.41D-06 ErrMax= 7.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-08 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D-03-0.130D-01 0.107D-01 0.540D-01 0.380D+00 0.568D+00 Coeff: 0.631D-03-0.130D-01 0.107D-01 0.540D-01 0.380D+00 0.568D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=2.67D-05 DE=-1.22D-07 OVMax= 2.93D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.10D+00 7.93D-01 7.02D-01 8.12D-01 CP: 6.13D-01 E= -3298.68943764500 Delta-E= -0.000000041871 Rises=F Damp=F DIIS: error= 9.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68943764500 IErMin= 7 ErrMin= 9.81D-07 ErrMax= 9.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 5.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-03-0.760D-02-0.353D-03 0.163D-01 0.170D+00 0.300D+00 Coeff-Com: 0.521D+00 Coeff: 0.420D-03-0.760D-02-0.353D-03 0.163D-01 0.170D+00 0.300D+00 Coeff: 0.521D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.35D-08 MaxDP=5.61D-06 DE=-4.19D-08 OVMax= 1.07D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.96D-08 CP: 1.00D+00 1.10D+00 7.93D-01 7.05D-01 8.22D-01 CP: 6.47D-01 7.68D-01 E= -3298.68943764658 Delta-E= -0.000000001583 Rises=F Damp=F DIIS: error= 5.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68943764658 IErMin= 8 ErrMin= 5.06D-07 ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-10 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-03-0.203D-02-0.231D-02-0.695D-03 0.291D-01 0.714D-01 Coeff-Com: 0.301D+00 0.603D+00 Coeff: 0.130D-03-0.203D-02-0.231D-02-0.695D-03 0.291D-01 0.714D-01 Coeff: 0.301D+00 0.603D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=2.56D-06 DE=-1.58D-09 OVMax= 4.69D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 1.10D+00 7.93D-01 7.05D-01 8.27D-01 CP: 6.56D-01 8.50D-01 8.06D-01 E= -3298.68943764742 Delta-E= -0.000000000839 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68943764742 IErMin= 9 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-11 BMatP= 3.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-05 0.745D-04-0.121D-02-0.289D-02-0.991D-02-0.651D-02 Coeff-Com: 0.821D-01 0.317D+00 0.622D+00 Coeff: 0.699D-05 0.745D-04-0.121D-02-0.289D-02-0.991D-02-0.651D-02 Coeff: 0.821D-01 0.317D+00 0.622D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=8.69D-07 DE=-8.39D-10 OVMax= 1.31D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.02D-09 CP: 1.00D+00 1.10D+00 7.93D-01 7.05D-01 8.27D-01 CP: 6.60D-01 8.74D-01 8.76D-01 7.63D-01 E= -3298.68943764745 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 5.02D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68943764745 IErMin=10 ErrMin= 5.02D-08 ErrMax= 5.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-12 BMatP= 4.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-05 0.226D-03-0.404D-03-0.141D-02-0.762D-02-0.967D-02 Coeff-Com: 0.141D-01 0.105D+00 0.315D+00 0.585D+00 Coeff: -0.827D-05 0.226D-03-0.404D-03-0.141D-02-0.762D-02-0.967D-02 Coeff: 0.141D-01 0.105D+00 0.315D+00 0.585D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.98D-09 MaxDP=1.89D-07 DE=-3.27D-11 OVMax= 4.01D-07 Error on total polarization charges = 0.01311 SCF Done: E(RB3LYP) = -3298.68943765 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0283 KE= 3.207782509429D+03 PE=-2.291080229463D+04 EE= 8.833298699993D+03 Leave Link 502 at Sun Jan 5 01:12:42 2025, MaxMem= 4026531840 cpu: 1682.1 elap: 74.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:12:42 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= 42778 NPrTT= 267116 LenC2= 26971 LenP2D= 82700. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 304 Leave Link 701 at Sun Jan 5 01:12:45 2025, MaxMem= 4026531840 cpu: 71.2 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:12:45 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:12:57 2025, MaxMem= 4026531840 cpu: 302.9 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.45718082D+00-9.13050752D+00-1.14106482D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000172900 0.000297328 -0.000127958 2 6 0.000180923 0.000060075 -0.000174346 3 6 0.000014185 -0.000052353 0.000594346 4 8 -0.000007360 0.000026644 -0.000270601 5 6 -0.000084610 0.000023732 -0.000196554 6 16 0.000210326 0.000012047 0.000564075 7 1 0.000039778 -0.000133576 0.000060364 8 1 0.000005592 -0.000020178 0.000090547 9 1 -0.000011743 0.000019008 -0.000005410 10 1 -0.000040660 0.000089744 0.000038428 11 7 0.000196810 -0.000029502 -0.000253500 12 6 -0.000007951 -0.000171903 0.000166353 13 6 0.000050094 0.000264004 -0.000212196 14 8 -0.000271375 -0.000202344 0.000209722 15 6 -0.000005442 -0.000107890 -0.000071416 16 16 0.000012437 0.000574665 0.000223687 17 1 -0.000078130 0.000012248 0.000026829 18 1 -0.000132464 -0.000024866 0.000008089 19 1 -0.000046316 0.000032778 0.000006920 20 1 0.000073495 -0.000014675 -0.000004870 21 7 0.000154351 0.000061820 0.000001362 22 6 0.000060515 -0.000209158 -0.000104847 23 6 0.000134295 -0.000079141 -0.000055405 24 8 -0.000027981 0.000174605 -0.000001262 25 6 -0.000099503 0.000177989 0.000112416 26 6 -0.000004656 0.000028719 0.000099344 27 7 -0.000042814 -0.000003712 -0.000017778 28 6 0.000180716 -0.000015781 0.000055429 29 6 0.000180631 0.000086766 0.000083901 30 7 0.000029494 -0.000382050 -0.000624330 31 1 -0.000007618 -0.000023591 -0.000031361 32 1 -0.000091502 -0.000125842 -0.000004657 33 1 -0.000013521 0.000079349 -0.000006850 34 1 -0.000014804 -0.000015040 -0.000099406 35 1 0.000027134 0.000064519 -0.000062748 36 1 -0.000048483 -0.000068418 -0.000018655 37 1 -0.000030698 0.000006242 0.000003206 38 7 0.000006144 0.000161494 0.000142467 39 6 -0.000086181 0.000136008 -0.000034209 40 6 0.000147202 -0.000111373 0.000012308 41 8 -0.000010852 0.000050039 -0.000082308 42 6 0.000050894 -0.000053321 0.000065853 43 6 -0.000114169 0.000093419 0.000130938 44 7 -0.000049973 -0.000054749 0.000023265 45 6 0.000166671 -0.000123715 -0.000281271 46 6 -0.000016408 -0.000024437 -0.000044336 47 7 -0.000428681 0.000372811 0.000271420 48 1 0.000032191 -0.000076382 -0.000009986 49 1 0.000033511 0.000036178 0.000022927 50 1 0.000022787 0.000027814 0.000080222 51 1 0.000041175 -0.000018851 -0.000055084 52 1 -0.000004901 -0.000051014 -0.000020064 53 1 -0.000027712 -0.000018481 0.000000741 54 1 -0.000020989 -0.000000113 0.000028495 55 30 0.000130897 -0.000408168 -0.000128625 56 6 0.000019774 -0.000045786 -0.000020773 57 8 -0.000042423 -0.000032937 0.000023378 58 6 -0.000014450 -0.000056617 0.000037759 59 1 0.000009227 0.000024231 -0.000019176 60 1 -0.000034870 0.000023072 -0.000013171 61 1 0.000019400 0.000033039 -0.000041146 62 7 0.000072681 0.000022288 -0.000192127 63 1 -0.000018555 -0.000016024 -0.000093505 64 1 0.000011644 -0.000013499 0.000011935 65 6 0.000008700 0.000198910 0.000036508 66 8 0.000114459 -0.000096042 -0.000065750 67 6 -0.000021626 -0.000007888 -0.000041239 68 1 -0.000011131 0.000001271 0.000005993 69 1 0.000020266 -0.000002744 -0.000027061 70 1 0.000003134 -0.000011521 0.000025411 71 7 -0.000182363 -0.000325768 0.000011089 72 1 0.000054548 -0.000001385 0.000015445 73 1 0.000093501 0.000132696 0.000049716 74 6 -0.000170670 -0.000020578 0.000239442 75 8 0.000037696 0.000019134 -0.000055593 76 6 -0.000109829 -0.000075061 0.000059787 77 1 0.000033370 0.000025640 -0.000026263 78 1 0.000038538 0.000052290 -0.000009459 79 1 0.000053610 0.000016795 -0.000011188 80 7 0.000008314 0.000064628 0.000012285 81 1 -0.000022904 -0.000029952 0.000005219 82 1 -0.000050853 -0.000021863 0.000031257 83 6 -0.000420602 -0.000245385 -0.000005313 84 8 0.000265509 -0.000057405 -0.000073640 85 6 0.000064443 0.000092007 -0.000051557 86 1 -0.000035061 0.000031446 -0.000035101 87 1 0.000014209 -0.000008097 0.000027272 88 1 0.000066411 -0.000011992 0.000022293 89 7 -0.000134791 -0.000065775 0.000056585 90 1 0.000064384 0.000040605 0.000001819 91 1 0.000014459 0.000018851 -0.000014755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624330 RMS 0.000129596 Leave Link 716 at Sun Jan 5 01:12:57 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 0.001012876 RMS 0.000139471 Search for a local minimum. Step number 78 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13947D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 62 63 56 68 66 69 72 73 74 75 76 77 78 DE= -2.31D-05 DEPred=-2.85D-05 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 2.3784D-01 4.3429D-01 Trust test= 8.09D-01 RLast= 1.45D-01 DXMaxT set to 2.38D-01 ITU= 1 1 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 ITU= -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00005 0.00068 0.00127 0.00178 0.00289 Eigenvalues --- 0.00302 0.00364 0.00406 0.00462 0.00481 Eigenvalues --- 0.00508 0.00528 0.00569 0.00618 0.00655 Eigenvalues --- 0.00662 0.00729 0.00830 0.00867 0.00958 Eigenvalues --- 0.01071 0.01194 0.01304 0.01341 0.01392 Eigenvalues --- 0.01453 0.01457 0.01493 0.01501 0.01612 Eigenvalues --- 0.01787 0.01818 0.01945 0.02011 0.02064 Eigenvalues --- 0.02098 0.02127 0.02177 0.02185 0.02214 Eigenvalues --- 0.02287 0.02302 0.02365 0.02378 0.02397 Eigenvalues --- 0.02426 0.02475 0.02486 0.02524 0.02568 Eigenvalues --- 0.02590 0.02622 0.02908 0.03082 0.03226 Eigenvalues --- 0.03443 0.03553 0.03610 0.03761 0.03979 Eigenvalues --- 0.04104 0.04160 0.04288 0.04591 0.04794 Eigenvalues --- 0.04831 0.04959 0.05090 0.05248 0.05370 Eigenvalues --- 0.05433 0.05562 0.05842 0.05978 0.06060 Eigenvalues --- 0.06110 0.06353 0.06426 0.06562 0.06716 Eigenvalues --- 0.06849 0.06948 0.06957 0.06983 0.07423 Eigenvalues --- 0.07521 0.07582 0.07606 0.07678 0.07823 Eigenvalues --- 0.08122 0.09514 0.09632 0.09694 0.10531 Eigenvalues --- 0.11186 0.11524 0.11859 0.12096 0.12708 Eigenvalues --- 0.13039 0.13316 0.13777 0.14160 0.14726 Eigenvalues --- 0.14873 0.15064 0.15542 0.15658 0.15747 Eigenvalues --- 0.15788 0.15917 0.15930 0.15952 0.15963 Eigenvalues --- 0.15979 0.15987 0.15993 0.15995 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16019 0.16036 0.16045 0.16059 0.16064 Eigenvalues --- 0.16104 0.16121 0.16166 0.16324 0.16381 Eigenvalues --- 0.16826 0.17062 0.17643 0.17974 0.18231 Eigenvalues --- 0.18504 0.19302 0.19806 0.20011 0.20927 Eigenvalues --- 0.21149 0.22035 0.22114 0.22145 0.22480 Eigenvalues --- 0.22700 0.22853 0.23018 0.23381 0.23608 Eigenvalues --- 0.23736 0.23922 0.24111 0.24614 0.24863 Eigenvalues --- 0.24895 0.24965 0.25026 0.25057 0.25176 Eigenvalues --- 0.25287 0.25401 0.25408 0.25605 0.25815 Eigenvalues --- 0.25926 0.26271 0.27010 0.28561 0.28943 Eigenvalues --- 0.29190 0.29378 0.29416 0.29829 0.30203 Eigenvalues --- 0.30818 0.31184 0.31504 0.31543 0.31564 Eigenvalues --- 0.31696 0.32005 0.33056 0.33279 0.33487 Eigenvalues --- 0.33617 0.34518 0.34692 0.34775 0.34800 Eigenvalues --- 0.34810 0.34812 0.34813 0.34814 0.34815 Eigenvalues --- 0.34818 0.34831 0.34858 0.35225 0.35430 Eigenvalues --- 0.35736 0.35884 0.35966 0.35993 0.36019 Eigenvalues --- 0.36036 0.36057 0.36079 0.36095 0.36114 Eigenvalues --- 0.36115 0.36144 0.36265 0.36306 0.36446 Eigenvalues --- 0.36732 0.38410 0.40621 0.43380 0.43875 Eigenvalues --- 0.45005 0.45796 0.45967 0.45970 0.45976 Eigenvalues --- 0.45991 0.46020 0.46061 0.46279 0.47355 Eigenvalues --- 0.48141 0.48478 0.51201 0.51265 0.51346 Eigenvalues --- 0.51448 0.51493 0.52611 0.53488 0.54071 Eigenvalues --- 0.54267 0.54707 0.54914 0.55211 0.56103 Eigenvalues --- 0.56345 0.57536 0.57708 0.58401 0.61837 Eigenvalues --- 0.73783 0.91388 0.91499 0.91932 0.93473 Eigenvalues --- 0.95365 0.97431 0.98156 1.02369 1.38116 Eigenvalues --- 1.60709 2.72713 Eigenvalue 1 is 4.89D-05 Eigenvector: D40 D41 D39 D195 D193 1 -0.23090 -0.22599 -0.22036 -0.18574 -0.18103 D194 D207 D206 D198 D205 1 -0.18080 -0.17557 -0.17370 -0.17141 -0.17126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 RFO step: Lambda=-1.59719359D-04. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -2.31D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2841602465D-01 NUsed= 7 OKEnD=T EnDIS=F InvSVX: RCond= 6.31D-05 Info= 0 Equed=N FErr= 4.39D-12 BErr= 8.14D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.92254 0.66147 -0.23712 -0.35658 1.55528 RFO-DIIS coefs: -1.00374 -0.54185 Iteration 1 RMS(Cart)= 0.03878885 RMS(Int)= 0.00014028 Iteration 2 RMS(Cart)= 0.00061696 RMS(Int)= 0.00000975 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000975 ITry= 1 IFail=0 DXMaxC= 1.99D-01 DCOld= 1.00D+10 DXMaxT= 2.38D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75577 -0.00020 0.00051 -0.00032 0.00019 2.75596 R2 1.91173 -0.00003 0.00024 -0.00021 0.00003 1.91176 R3 2.57445 0.00001 0.00015 0.00012 0.00027 2.57473 R4 2.89522 -0.00005 0.00064 -0.00070 -0.00006 2.89517 R5 2.91957 0.00018 -0.00099 0.00031 -0.00068 2.91890 R6 2.06443 -0.00008 0.00004 -0.00006 -0.00003 2.06441 R7 2.35311 -0.00021 -0.00016 0.00002 -0.00014 2.35298 R8 2.52957 0.00023 -0.00034 0.00028 -0.00007 2.52951 R9 3.49963 -0.00017 0.00044 -0.00021 0.00023 3.49986 R10 2.06672 -0.00002 -0.00001 -0.00001 -0.00001 2.06671 R11 2.06581 0.00008 -0.00007 0.00011 0.00004 2.06585 R12 4.42010 -0.00006 -0.00186 -0.00033 -0.00220 4.41791 R13 2.76155 0.00030 -0.00101 0.00088 -0.00014 2.76141 R14 1.92268 -0.00008 0.00019 -0.00000 0.00019 1.92286 R15 2.57112 0.00006 -0.00084 0.00050 -0.00034 2.57078 R16 2.91795 0.00001 -0.00024 -0.00009 -0.00033 2.91762 R17 2.91355 -0.00023 0.00007 -0.00022 -0.00015 2.91340 R18 2.06034 0.00009 -0.00022 0.00014 -0.00008 2.06026 R19 2.32699 0.00029 -0.00026 0.00036 0.00010 2.32709 R20 2.56312 0.00005 -0.00020 0.00000 -0.00020 2.56293 R21 3.49887 -0.00032 0.00087 -0.00012 0.00075 3.49962 R22 2.06885 0.00004 -0.00016 0.00015 -0.00001 2.06884 R23 2.06324 0.00006 -0.00043 0.00034 -0.00009 2.06314 R24 4.40064 0.00028 0.00053 -0.00008 0.00045 4.40109 R25 2.74923 -0.00002 -0.00001 -0.00015 -0.00016 2.74906 R26 1.91190 -0.00000 0.00008 -0.00008 -0.00000 1.91189 R27 2.58669 0.00012 -0.00047 0.00041 -0.00006 2.58663 R28 2.91163 0.00001 0.00001 -0.00012 -0.00011 2.91152 R29 2.93566 0.00008 -0.00066 0.00071 0.00005 2.93571 R30 2.06793 0.00002 -0.00037 0.00027 -0.00009 2.06783 R31 2.33774 0.00015 -0.00018 0.00013 -0.00005 2.33769 R32 2.54031 -0.00006 0.00014 -0.00027 -0.00013 2.54018 R33 2.82380 -0.00008 0.00016 -0.00003 0.00013 2.82393 R34 2.07368 -0.00003 -0.00012 0.00013 0.00001 2.07369 R35 2.06919 0.00007 -0.00027 0.00025 -0.00002 2.06917 R36 2.61792 -0.00011 0.00053 -0.00032 0.00021 2.61812 R37 2.59185 0.00013 -0.00046 0.00032 -0.00014 2.59171 R38 2.55307 -0.00023 0.00034 -0.00025 0.00010 2.55317 R39 1.91325 -0.00009 0.00011 -0.00005 0.00006 1.91332 R40 2.61238 0.00012 -0.00019 0.00018 -0.00001 2.61237 R41 2.04114 0.00001 0.00001 -0.00000 0.00001 2.04115 R42 2.50528 -0.00004 -0.00006 0.00005 -0.00000 2.50528 R43 2.04028 0.00002 -0.00001 0.00003 0.00003 2.04031 R44 4.01335 -0.00011 0.00122 0.00034 0.00156 4.01491 R45 2.74359 0.00002 0.00016 -0.00009 0.00007 2.74366 R46 1.92836 0.00006 0.00029 0.00005 0.00034 1.92869 R47 2.58880 -0.00018 0.00027 -0.00028 -0.00001 2.58879 R48 2.91765 0.00001 -0.00047 0.00052 0.00005 2.91770 R49 2.93008 -0.00004 0.00028 -0.00062 -0.00033 2.92974 R50 2.06923 0.00001 -0.00006 0.00007 0.00001 2.06924 R51 2.32814 0.00009 -0.00011 0.00009 -0.00002 2.32812 R52 2.55048 0.00004 0.00018 -0.00012 0.00006 2.55054 R53 2.82401 -0.00006 -0.00004 -0.00015 -0.00019 2.82382 R54 2.07109 -0.00001 0.00001 -0.00006 -0.00005 2.07104 R55 2.06622 0.00004 -0.00000 0.00006 0.00006 2.06629 R56 2.61837 -0.00004 0.00014 -0.00017 -0.00003 2.61833 R57 2.59251 -0.00016 0.00017 -0.00022 -0.00005 2.59246 R58 2.55415 0.00010 0.00011 -0.00008 0.00004 2.55419 R59 1.91266 0.00000 0.00005 -0.00006 -0.00001 1.91265 R60 2.61192 0.00005 -0.00013 0.00025 0.00013 2.61204 R61 2.03939 0.00000 0.00002 -0.00009 -0.00007 2.03932 R62 2.50718 0.00004 -0.00013 0.00004 -0.00009 2.50710 R63 2.04006 -0.00001 0.00001 0.00000 0.00001 2.04007 R64 4.01402 0.00014 0.00123 0.00100 0.00223 4.01625 R65 2.32985 0.00001 -0.00014 0.00007 -0.00007 2.32978 R66 2.87007 -0.00003 -0.00040 0.00023 -0.00017 2.86990 R67 2.06711 0.00002 0.00011 0.00008 0.00019 2.06730 R68 2.06583 0.00001 -0.00009 0.00004 -0.00005 2.06578 R69 2.07016 -0.00005 -0.00002 -0.00013 -0.00015 2.07000 R70 1.90873 0.00008 -0.00019 0.00013 -0.00006 1.90867 R71 1.91412 -0.00002 -0.00000 -0.00000 -0.00001 1.91411 R72 2.33247 -0.00016 0.00020 -0.00005 0.00016 2.33262 R73 2.87365 -0.00000 0.00005 0.00003 0.00008 2.87373 R74 2.06874 0.00000 0.00003 0.00006 0.00008 2.06882 R75 2.06620 0.00003 0.00003 -0.00004 -0.00001 2.06619 R76 2.06929 -0.00003 -0.00002 -0.00006 -0.00008 2.06921 R77 1.92274 0.00001 0.00025 -0.00016 0.00009 1.92283 R78 1.91156 0.00003 0.00011 -0.00008 0.00003 1.91159 R79 2.32538 -0.00003 0.00001 -0.00000 0.00001 2.32539 R80 2.86503 -0.00001 -0.00030 0.00024 -0.00007 2.86496 R81 2.06638 -0.00002 0.00023 0.00001 0.00023 2.06661 R82 2.06551 0.00003 0.00003 -0.00006 -0.00003 2.06549 R83 2.07046 -0.00002 -0.00015 -0.00003 -0.00018 2.07027 R84 1.90997 0.00001 -0.00001 0.00000 -0.00001 1.90996 R85 1.91145 -0.00000 0.00007 -0.00004 0.00003 1.91148 R86 2.32928 -0.00022 0.00008 -0.00009 -0.00000 2.32928 R87 2.86927 -0.00002 -0.00035 0.00022 -0.00012 2.86915 R88 2.07179 -0.00001 -0.00008 -0.00001 -0.00009 2.07170 R89 2.06391 0.00002 -0.00024 0.00022 -0.00002 2.06389 R90 2.06669 0.00001 0.00012 -0.00002 0.00009 2.06678 R91 1.90790 0.00002 -0.00001 -0.00003 -0.00004 1.90786 R92 1.91025 -0.00002 -0.00003 0.00001 -0.00002 1.91023 A1 2.04230 0.00016 -0.00028 0.00078 0.00049 2.04279 A2 2.14094 -0.00014 -0.00068 0.00040 -0.00029 2.14065 A3 2.09863 -0.00002 0.00095 -0.00115 -0.00019 2.09844 A4 1.86880 -0.00007 0.00032 -0.00057 -0.00024 1.86856 A5 1.93917 0.00001 -0.00080 0.00071 -0.00008 1.93909 A6 1.86789 0.00000 -0.00001 -0.00025 -0.00027 1.86762 A7 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0.00265 0.21099 D122 -0.00089 -0.00002 0.00083 -0.00104 -0.00021 -0.00110 D123 2.93429 0.00014 -0.00200 -0.00073 -0.00276 2.93153 D124 3.13278 -0.00004 -0.00133 0.00116 -0.00016 3.13262 D125 -0.21523 0.00012 -0.00415 0.00147 -0.00271 -0.21794 D126 -0.67609 -0.00029 -0.00244 -0.00116 -0.00355 -0.67964 D127 -3.10206 -0.00000 -0.00285 -0.00067 -0.00355 -3.10561 D128 1.20340 0.00006 -0.00270 -0.00036 -0.00306 1.20034 D129 2.71073 -0.00036 0.00092 -0.00148 -0.00052 2.71021 D130 0.28476 -0.00008 0.00051 -0.00099 -0.00052 0.28424 D131 -1.69297 -0.00001 0.00066 -0.00068 -0.00003 -1.69300 D132 1.53067 -0.00006 0.00164 -0.00158 0.00007 1.53074 D133 -0.64085 -0.00001 0.00269 -0.00258 0.00011 -0.64074 D134 -2.72452 -0.00003 0.00125 -0.00076 0.00049 -2.72402 D135 -1.89213 -0.00005 0.00116 -0.00278 -0.00163 -1.89376 D136 2.21953 0.00000 0.00220 -0.00379 -0.00159 2.21795 D137 0.13586 -0.00002 0.00077 -0.00197 -0.00120 0.13467 D138 0.12512 -0.00010 0.00177 -0.00220 -0.00043 0.12469 D139 -3.05154 0.00004 -0.00109 0.00390 0.00281 -3.04873 D140 2.98578 -0.00009 0.00121 -0.00342 -0.00221 2.98357 D141 -0.19088 0.00004 -0.00165 0.00268 0.00103 -0.18985 D142 -3.05765 -0.00005 0.00306 -0.00160 0.00146 -3.05619 D143 0.09398 -0.00001 0.00208 0.00035 0.00243 0.09641 D144 -0.85929 0.00004 0.00271 -0.00145 0.00126 -0.85803 D145 2.29233 0.00008 0.00173 0.00050 0.00223 2.29457 D146 1.19047 -0.00003 0.00349 -0.00219 0.00131 1.19178 D147 -1.94109 0.00000 0.00251 -0.00023 0.00228 -1.93881 D148 -1.04159 -0.00009 0.00317 -0.00196 0.00120 -1.04038 D149 1.07059 -0.00004 0.00206 -0.00165 0.00041 1.07100 D150 3.08359 -0.00004 0.00252 -0.00170 0.00082 3.08441 D151 3.01685 -0.00004 0.00455 -0.00347 0.00108 3.01793 D152 -1.15416 -0.00000 0.00344 -0.00316 0.00028 -1.15388 D153 0.85884 -0.00000 0.00390 -0.00321 0.00069 0.85953 D154 1.00977 -0.00004 0.00420 -0.00344 0.00076 1.01053 D155 3.12194 -0.00000 0.00309 -0.00313 -0.00004 3.12191 D156 -1.14824 -0.00000 0.00355 -0.00318 0.00037 -1.14786 D157 -0.00072 -0.00004 -0.00008 -0.00106 -0.00114 -0.00186 D158 3.10725 -0.00001 0.00089 -0.00150 -0.00061 3.10664 D159 -3.13190 -0.00001 -0.00109 0.00097 -0.00013 -3.13203 D160 -0.02394 0.00002 -0.00012 0.00052 0.00040 -0.02353 D161 -1.50659 0.00007 0.00896 0.00465 0.01361 -1.49298 D162 1.59800 0.00015 0.01036 0.00474 0.01510 1.61310 D163 2.66009 -0.00000 0.00929 0.00451 0.01380 2.67389 D164 -0.51850 0.00007 0.01068 0.00461 0.01529 -0.50322 D165 0.61662 0.00005 0.00974 0.00416 0.01390 0.63052 D166 -2.56197 0.00012 0.01114 0.00425 0.01538 -2.54659 D167 3.11677 0.00006 0.00170 -0.00022 0.00148 3.11825 D168 -0.03515 0.00003 0.00055 -0.00045 0.00010 -0.03506 D169 0.00406 0.00000 0.00063 -0.00031 0.00033 0.00438 D170 3.13532 -0.00002 -0.00052 -0.00054 -0.00106 3.13426 D171 -3.11396 -0.00008 -0.00137 0.00049 -0.00089 -3.11485 D172 0.00837 -0.00003 -0.00254 0.00020 -0.00234 0.00604 D173 -0.00399 -0.00001 -0.00017 0.00055 0.00038 -0.00361 D174 3.11834 0.00003 -0.00133 0.00026 -0.00107 3.11727 D175 -0.00273 0.00001 -0.00090 -0.00005 -0.00095 -0.00368 D176 3.13445 -0.00002 0.00062 -0.00063 -0.00001 3.13444 D177 -3.13412 0.00003 0.00023 0.00018 0.00042 -3.13370 D178 0.00305 0.00001 0.00176 -0.00039 0.00137 0.00442 D179 0.00246 0.00002 -0.00036 -0.00059 -0.00095 0.00150 D180 -3.11428 0.00009 0.00573 -0.00105 0.00467 -3.10961 D181 -3.12127 -0.00002 0.00072 -0.00032 0.00040 -3.12087 D182 0.04518 0.00005 0.00681 -0.00078 0.00602 0.05120 D183 0.00019 -0.00001 0.00077 0.00039 0.00116 0.00135 D184 3.11731 -0.00010 -0.00522 0.00085 -0.00438 3.11293 D185 -3.13686 0.00001 -0.00080 0.00098 0.00018 -3.13667 D186 -0.01974 -0.00007 -0.00679 0.00144 -0.00536 -0.02510 D187 1.67796 -0.00006 -0.01358 -0.00215 -0.01569 1.66227 D188 -2.26918 -0.00028 -0.01628 -0.00493 -0.02125 -2.29043 D189 -0.32183 0.00001 -0.01236 -0.00262 -0.01498 -0.33682 D190 -1.43404 0.00003 -0.00633 -0.00270 -0.00899 -1.44303 D191 0.90200 -0.00019 -0.00903 -0.00548 -0.01455 0.88746 D192 2.84935 0.00010 -0.00511 -0.00317 -0.00828 2.84107 D193 -2.27048 0.00003 0.01829 0.00048 0.01876 -2.25172 D194 -0.14386 0.00001 0.01834 0.00019 0.01853 -0.12532 D195 1.97276 0.00002 0.01887 0.00040 0.01927 1.99203 D196 0.87753 0.00002 0.01606 -0.00007 0.01599 0.89352 D197 3.00416 -0.00001 0.01611 -0.00035 0.01576 3.01992 D198 -1.16240 0.00001 0.01664 -0.00014 0.01649 -1.14591 D199 -2.14789 -0.00000 0.00710 0.00055 0.00765 -2.14024 D200 -0.02585 0.00001 0.00682 0.00050 0.00732 -0.01853 D201 2.09592 0.00001 0.00690 0.00074 0.00763 2.10355 D202 0.99757 -0.00001 0.00546 0.00064 0.00611 1.00367 D203 3.11960 0.00000 0.00519 0.00059 0.00578 3.12538 D204 -1.04181 0.00001 0.00526 0.00083 0.00609 -1.03572 D205 -2.32384 0.00005 0.02508 -0.00032 0.02476 -2.29908 D206 -0.19600 0.00002 0.02547 -0.00105 0.02442 -0.17159 D207 1.91738 -0.00002 0.02604 -0.00073 0.02531 1.94269 D208 0.81982 0.00002 0.02093 0.00023 0.02117 0.84099 D209 2.94765 -0.00001 0.02132 -0.00049 0.02083 2.96848 D210 -1.22214 -0.00005 0.02189 -0.00017 0.02172 -1.20042 D211 -1.83133 -0.00009 -0.00381 -0.00271 -0.00653 -1.83786 D212 0.28025 -0.00010 -0.00345 -0.00273 -0.00618 0.27407 D213 2.41286 -0.00009 -0.00390 -0.00265 -0.00655 2.40632 D214 1.27542 0.00004 -0.00667 0.00336 -0.00331 1.27211 D215 -2.89618 0.00003 -0.00630 0.00334 -0.00296 -2.89915 D216 -0.76357 0.00004 -0.00675 0.00341 -0.00333 -0.76690 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.198659 0.001800 NO RMS Displacement 0.038755 0.001200 NO Predicted change in Energy=-3.592847D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:12:58 2025, MaxMem= 4026531840 cpu: 3.6 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.165883 5.007817 -0.695797 2 6 0 1.908790 5.030229 -1.434800 3 6 0 1.459360 6.492796 -1.512955 4 8 0 1.384086 7.177714 -0.475844 5 6 0 0.844245 4.146422 -0.748169 6 16 0 -0.702938 3.991126 -1.754245 7 1 0 3.248979 5.639856 0.089747 8 1 0 2.116496 4.632286 -2.430750 9 1 0 1.289804 3.157620 -0.607352 10 1 0 0.619636 4.557528 0.239573 11 7 0 -0.585803 9.043586 0.764835 12 6 0 -1.450910 8.071806 1.430086 13 6 0 -0.719872 7.380223 2.601002 14 8 0 -1.167586 7.427144 3.747216 15 6 0 -2.009633 7.095949 0.375391 16 16 0 -3.106322 5.770648 1.061286 17 1 0 0.150037 8.676266 0.165673 18 1 0 -2.261618 8.638469 1.888649 19 1 0 -2.574293 7.690779 -0.349790 20 1 0 -1.184087 6.625711 -0.162481 21 7 0 -2.865385 -3.616483 2.032170 22 6 0 -3.221144 -2.216871 1.856689 23 6 0 -4.034259 -1.965549 0.572374 24 8 0 -4.840819 -1.028616 0.528560 25 6 0 -1.921885 -1.365634 1.883416 26 6 0 -2.137722 0.109039 1.774481 27 7 0 -2.710119 0.884471 2.769740 28 6 0 -1.869266 0.988093 0.756574 29 6 0 -2.780057 2.161773 2.334980 30 7 0 -2.277385 2.260110 1.112183 31 1 0 -1.886676 -3.866659 2.088196 32 1 0 -3.880940 -1.909662 2.673803 33 1 0 -1.395600 -1.603128 2.816584 34 1 0 -1.270572 -1.676172 1.059833 35 1 0 -3.016055 0.562585 3.679639 36 1 0 -1.415226 0.790379 -0.203341 37 1 0 -3.184457 2.975337 2.918325 38 7 0 -7.368575 0.213720 -0.402805 39 6 0 -7.707590 0.432923 -1.797431 40 6 0 -8.576484 -0.677518 -2.426572 41 8 0 -8.851397 -0.645717 -3.627077 42 6 0 -6.443810 0.637509 -2.671848 43 6 0 -5.602969 1.802131 -2.260056 44 7 0 -5.816027 3.105105 -2.680354 45 6 0 -4.529699 1.880557 -1.409193 46 6 0 -4.894763 3.903522 -2.096679 47 7 0 -4.095605 3.189446 -1.314649 48 1 0 -6.531753 -0.329691 -0.188102 49 1 0 -8.320978 1.339537 -1.826049 50 1 0 -5.827735 -0.267396 -2.619948 51 1 0 -6.774251 0.736543 -3.709439 52 1 0 -6.532033 3.415426 -3.324906 53 1 0 -4.062380 1.082402 -0.853179 54 1 0 -4.834596 4.968777 -2.261179 55 30 0 -2.444908 3.925460 -0.196428 56 6 0 4.174700 4.139751 -0.987548 57 8 0 4.104178 3.332223 -1.916464 58 6 0 5.395536 4.226990 -0.088461 59 1 0 6.289025 4.313448 -0.713734 60 1 0 5.365180 5.066108 0.611518 61 1 0 5.482055 3.295894 0.482042 62 7 0 1.189265 6.989006 -2.726446 63 1 0 1.197470 6.408030 -3.552612 64 1 0 0.844540 7.937414 -2.813998 65 6 0 -0.744928 10.389058 0.887591 66 8 0 -1.621057 10.908033 1.585252 67 6 0 0.241188 11.231572 0.093665 68 1 0 0.774831 11.895473 0.781403 69 1 0 0.970490 10.638972 -0.465288 70 1 0 -0.314611 11.863901 -0.606494 71 7 0 0.430867 6.735637 2.285240 72 1 0 0.853173 6.783865 1.360757 73 1 0 0.969387 6.328549 3.038599 74 6 0 -3.814005 -4.536507 2.388893 75 8 0 -5.005424 -4.233731 2.444442 76 6 0 -3.306865 -5.930171 2.703520 77 1 0 -3.918436 -6.660218 2.165950 78 1 0 -2.255891 -6.079646 2.443177 79 1 0 -3.433724 -6.118476 3.775275 80 7 0 -3.761796 -2.763496 -0.474492 81 1 0 -3.160817 -3.569926 -0.374347 82 1 0 -4.275127 -2.647547 -1.338325 83 6 0 -7.926777 0.965682 0.597029 84 8 0 -8.833900 1.774985 0.393399 85 6 0 -7.378529 0.701873 1.988080 86 1 0 -8.116257 0.124359 2.557380 87 1 0 -6.434574 0.152727 1.973649 88 1 0 -7.244460 1.658555 2.500868 89 7 0 -9.006225 -1.642145 -1.586053 90 1 0 -8.764708 -1.626962 -0.605890 91 1 0 -9.603899 -2.377886 -1.937185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0685129 0.0269545 0.0234867 Leave Link 202 at Sun Jan 5 01:12:58 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7566.6856062631 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6797 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.21D-11 GePol: Maximum weight of points = 0.20627 GePol: Number of points with low weight = 459 GePol: Fraction of low-weight points (<1% of avg) = 6.75% GePol: Cavity surface area = 863.534 Ang**2 GePol: Cavity volume = 971.739 Ang**3 Leave Link 301 at Sun Jan 5 01:12:58 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26933 LenP2D= 82593. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:12:59 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:12:59 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.005051 -0.000774 0.015612 Rot= 1.000000 0.000028 0.000186 0.000139 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39272397094 Leave Link 401 at Sun Jan 5 01:13:02 2025, MaxMem= 4026531840 cpu: 67.3 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138597627. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 6793. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 6793 6692. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 6793. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 6793 6692. E= -3298.68578321058 DIIS: error= 8.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68578321058 IErMin= 1 ErrMin= 8.98D-04 ErrMax= 8.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-03 BMatP= 2.01D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.761 Goal= None Shift= 0.000 RMSDP=8.88D-05 MaxDP=5.41D-03 OVMax= 8.21D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.88D-05 CP: 1.00D+00 E= -3298.68939913093 Delta-E= -0.003615920350 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68939913093 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-05 BMatP= 2.01D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.700D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.700D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=6.96D-04 DE=-3.62D-03 OVMax= 1.76D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 1.09D+00 E= -3298.68943213781 Delta-E= -0.000033006872 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68943213781 IErMin= 3 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 2.35D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.402D-01 0.550D+00 0.490D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.401D-01 0.549D+00 0.491D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.36D-06 MaxDP=6.89D-04 DE=-3.30D-05 OVMax= 9.16D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.75D-06 CP: 1.00D+00 1.10D+00 6.40D-01 E= -3298.68944343095 Delta-E= -0.000011293143 Rises=F Damp=F DIIS: error= 6.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68944343095 IErMin= 4 ErrMin= 6.84D-05 ErrMax= 6.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 1.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.130D+00 0.315D+00 0.566D+00 Coeff: -0.105D-01 0.130D+00 0.315D+00 0.566D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=2.33D-04 DE=-1.13D-05 OVMax= 3.76D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 1.10D+00 7.05D-01 7.19D-01 E= -3298.68944598983 Delta-E= -0.000002558883 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68944598983 IErMin= 5 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 3.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.132D-01 0.113D+00 0.279D+00 0.597D+00 Coeff: -0.164D-02 0.132D-01 0.113D+00 0.279D+00 0.597D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.48D-07 MaxDP=9.71D-05 DE=-2.56D-06 OVMax= 8.49D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.99D-07 CP: 1.00D+00 1.10D+00 7.28D-01 7.63D-01 7.42D-01 E= -3298.68944615447 Delta-E= -0.000000164635 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68944615447 IErMin= 6 ErrMin= 3.81D-06 ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 1.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-03-0.130D-01 0.146D-01 0.681D-01 0.323D+00 0.607D+00 Coeff: 0.657D-03-0.130D-01 0.146D-01 0.681D-01 0.323D+00 0.607D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=2.32D-05 DE=-1.65D-07 OVMax= 3.24D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.10D+00 7.35D-01 7.72D-01 7.79D-01 CP: 6.95D-01 E= -3298.68944618044 Delta-E= -0.000000025972 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68944618044 IErMin= 7 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 2.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-03-0.733D-02 0.319D-03 0.169D-01 0.124D+00 0.304D+00 Coeff-Com: 0.562D+00 Coeff: 0.427D-03-0.733D-02 0.319D-03 0.169D-01 0.124D+00 0.304D+00 Coeff: 0.562D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.89D-08 MaxDP=8.31D-06 DE=-2.60D-08 OVMax= 1.04D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.30D-08 CP: 1.00D+00 1.10D+00 7.34D-01 7.76D-01 7.94D-01 CP: 7.06D-01 7.74D-01 E= -3298.68944618217 Delta-E= -0.000000001728 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68944618217 IErMin= 8 ErrMin= 5.23D-07 ErrMax= 5.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-10 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-03-0.220D-02-0.194D-02-0.458D-03 0.221D-01 0.831D-01 Coeff-Com: 0.325D+00 0.574D+00 Coeff: 0.145D-03-0.220D-02-0.194D-02-0.458D-03 0.221D-01 0.831D-01 Coeff: 0.325D+00 0.574D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=3.16D-06 DE=-1.73D-09 OVMax= 5.05D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.16D-08 CP: 1.00D+00 1.10D+00 7.34D-01 7.76D-01 7.98D-01 CP: 7.23D-01 8.59D-01 7.64D-01 E= -3298.68944618276 Delta-E= -0.000000000597 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68944618276 IErMin= 9 ErrMin= 2.27D-07 ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-11 BMatP= 3.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-04-0.109D-03-0.125D-02-0.315D-02-0.739D-02-0.982D-04 Coeff-Com: 0.105D+00 0.349D+00 0.558D+00 Coeff: 0.181D-04-0.109D-03-0.125D-02-0.315D-02-0.739D-02-0.982D-04 Coeff: 0.105D+00 0.349D+00 0.558D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.32D-06 DE=-5.97D-10 OVMax= 1.72D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.30D-09 CP: 1.00D+00 1.10D+00 7.34D-01 7.76D-01 7.98D-01 CP: 7.32D-01 8.77D-01 8.17D-01 6.97D-01 E= -3298.68944618228 Delta-E= 0.000000000487 Rises=F Damp=F DIIS: error= 5.94D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3298.68944618276 IErMin=10 ErrMin= 5.94D-08 ErrMax= 5.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-12 BMatP= 6.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-05 0.209D-03-0.363D-03-0.144D-02-0.608D-02-0.997D-02 Coeff-Com: 0.976D-02 0.919D-01 0.258D+00 0.658D+00 Coeff: -0.831D-05 0.209D-03-0.363D-03-0.144D-02-0.608D-02-0.997D-02 Coeff: 0.976D-02 0.919D-01 0.258D+00 0.658D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.70D-09 MaxDP=4.15D-07 DE= 4.87D-10 OVMax= 5.65D-07 Error on total polarization charges = 0.01308 SCF Done: E(RB3LYP) = -3298.68944618 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0283 KE= 3.207785493298D+03 PE=-2.290211475948D+04 EE= 8.828954213736D+03 Leave Link 502 at Sun Jan 5 01:14:16 2025, MaxMem= 4026531840 cpu: 1668.8 elap: 74.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:14:16 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= 42778 NPrTT= 267116 LenC2= 26933 LenP2D= 82593. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 306 Leave Link 701 at Sun Jan 5 01:14:19 2025, MaxMem= 4026531840 cpu: 70.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:14:19 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:14:32 2025, MaxMem= 4026531840 cpu: 302.1 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.40778062D+00-9.21542925D+00-1.20169997D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000137043 0.000159592 -0.000165685 2 6 0.000348169 0.000139586 -0.000061618 3 6 -0.000183889 -0.000185783 0.000381053 4 8 0.000170405 0.000074380 -0.000307639 5 6 -0.000279596 -0.000030078 -0.000203759 6 16 0.000264514 -0.000111605 0.000422235 7 1 0.000039876 -0.000163374 0.000030823 8 1 0.000022978 -0.000034209 0.000089884 9 1 -0.000004446 0.000011799 -0.000013108 10 1 -0.000017733 0.000106200 0.000011632 11 7 0.000201602 -0.000061116 -0.000238755 12 6 -0.000060269 -0.000188366 0.000122050 13 6 -0.000106220 0.000280100 -0.000168911 14 8 -0.000252931 -0.000353948 0.000267429 15 6 -0.000023324 -0.000087118 -0.000068988 16 16 0.000233207 0.000706507 0.000251952 17 1 -0.000101929 0.000078288 0.000041333 18 1 -0.000143390 -0.000037152 0.000042022 19 1 -0.000041884 0.000036150 -0.000018311 20 1 0.000054300 0.000019981 -0.000040150 21 7 0.000153516 0.000081916 0.000074350 22 6 0.000025021 -0.000163504 -0.000100674 23 6 0.000333980 -0.000060485 -0.000060581 24 8 -0.000138830 0.000174429 -0.000036673 25 6 -0.000069025 0.000177867 0.000143107 26 6 0.000015127 -0.000004293 0.000205905 27 7 -0.000037934 0.000020444 -0.000093778 28 6 0.000135081 -0.000015633 -0.000021635 29 6 0.000187510 0.000039037 0.000111943 30 7 0.000034726 -0.000215557 -0.000517833 31 1 -0.000012230 0.000003007 -0.000006057 32 1 -0.000075613 -0.000098091 0.000031416 33 1 -0.000035001 0.000027527 -0.000009660 34 1 0.000009751 0.000007278 -0.000087731 35 1 0.000001339 0.000059244 -0.000095400 36 1 -0.000039364 -0.000054217 -0.000023035 37 1 -0.000038153 -0.000002467 0.000002405 38 7 -0.000074906 0.000072761 0.000067140 39 6 -0.000043619 0.000097268 -0.000024000 40 6 0.000018506 -0.000077278 0.000075615 41 8 0.000033837 0.000057384 -0.000109896 42 6 0.000086609 -0.000034391 0.000064992 43 6 -0.000084061 0.000068680 0.000089607 44 7 0.000055480 -0.000099253 -0.000003677 45 6 0.000035696 -0.000076313 -0.000257254 46 6 -0.000087647 0.000096403 0.000037582 47 7 -0.000241235 0.000172638 0.000227939 48 1 -0.000025559 -0.000015868 0.000056848 49 1 -0.000009252 0.000009231 0.000028079 50 1 -0.000007999 0.000011075 0.000044053 51 1 0.000062204 -0.000001016 -0.000068714 52 1 -0.000019500 -0.000047375 -0.000010438 53 1 -0.000029358 -0.000009731 0.000014079 54 1 -0.000019536 -0.000003525 0.000029945 55 30 -0.000091335 -0.000382537 -0.000160312 56 6 0.000059496 0.000166984 -0.000122114 57 8 -0.000077187 -0.000085084 0.000079374 58 6 -0.000004750 -0.000127154 0.000079695 59 1 0.000001914 0.000032468 -0.000017695 60 1 -0.000032772 0.000025546 -0.000012613 61 1 0.000024745 0.000036464 -0.000025806 62 7 0.000122720 0.000080410 -0.000145537 63 1 0.000000489 -0.000025755 -0.000085403 64 1 0.000004425 -0.000012574 0.000016196 65 6 0.000055713 0.000291119 0.000143519 66 8 0.000119332 -0.000120408 -0.000131698 67 6 -0.000064525 0.000006354 -0.000060396 68 1 -0.000013045 -0.000001279 0.000004337 69 1 0.000029134 -0.000004775 -0.000040247 70 1 0.000000504 -0.000004406 0.000018093 71 7 -0.000161376 -0.000342633 0.000097508 72 1 -0.000013284 0.000033987 0.000035783 73 1 0.000079488 0.000100813 0.000044071 74 6 -0.000184469 -0.000104060 -0.000071629 75 8 0.000055304 0.000040873 0.000065790 76 6 -0.000100461 -0.000062773 0.000150275 77 1 0.000026176 0.000038359 -0.000024256 78 1 0.000025532 0.000039287 -0.000005612 79 1 0.000058919 -0.000007276 -0.000008068 80 7 -0.000030781 0.000011830 -0.000031933 81 1 0.000003021 -0.000015013 0.000016249 82 1 -0.000023620 -0.000045541 0.000028333 83 6 -0.000073945 -0.000001402 -0.000068732 84 8 0.000139372 -0.000156983 -0.000038158 85 6 -0.000004021 0.000007026 0.000006738 86 1 -0.000032882 0.000021401 0.000015899 87 1 -0.000013233 0.000003719 0.000035991 88 1 0.000022105 -0.000003826 -0.000009794 89 7 -0.000078398 -0.000029046 0.000043610 90 1 0.000071685 0.000026624 0.000034692 91 1 0.000018054 0.000012236 -0.000007611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706507 RMS 0.000123955 Leave Link 716 at Sun Jan 5 01:14:32 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 0.002002401 RMS 0.000216652 Search for a local minimum. Step number 79 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21665D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 62 63 56 68 66 71 69 72 73 74 75 76 77 78 79 DE= -8.53D-06 DEPred=-3.59D-07 R= 2.38D+01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 4.0000D-01 3.4299D-01 Trust test= 2.38D+01 RLast= 1.14D-01 DXMaxT set to 3.43D-01 ITU= 1 1 1 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 ITU= -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00005 0.00046 0.00147 0.00207 0.00281 Eigenvalues --- 0.00298 0.00367 0.00403 0.00450 0.00484 Eigenvalues --- 0.00509 0.00527 0.00572 0.00620 0.00661 Eigenvalues --- 0.00669 0.00748 0.00844 0.00920 0.00956 Eigenvalues --- 0.01014 0.01225 0.01333 0.01354 0.01381 Eigenvalues --- 0.01451 0.01459 0.01484 0.01506 0.01584 Eigenvalues --- 0.01746 0.01818 0.01972 0.01995 0.02092 Eigenvalues --- 0.02100 0.02144 0.02179 0.02187 0.02225 Eigenvalues --- 0.02284 0.02316 0.02368 0.02394 0.02405 Eigenvalues --- 0.02451 0.02475 0.02514 0.02523 0.02575 Eigenvalues --- 0.02592 0.02712 0.02926 0.03104 0.03245 Eigenvalues --- 0.03379 0.03493 0.03594 0.03760 0.04000 Eigenvalues --- 0.04131 0.04150 0.04276 0.04536 0.04713 Eigenvalues --- 0.04873 0.05000 0.05054 0.05296 0.05377 Eigenvalues --- 0.05438 0.05554 0.05839 0.06013 0.06038 Eigenvalues --- 0.06122 0.06331 0.06425 0.06497 0.06692 Eigenvalues --- 0.06807 0.06947 0.06953 0.06992 0.07251 Eigenvalues --- 0.07445 0.07588 0.07590 0.07621 0.07748 Eigenvalues --- 0.08117 0.09522 0.09658 0.09704 0.10499 Eigenvalues --- 0.11188 0.11520 0.11707 0.12225 0.12752 Eigenvalues --- 0.13026 0.13192 0.13836 0.14113 0.14714 Eigenvalues --- 0.14837 0.15067 0.15497 0.15732 0.15744 Eigenvalues --- 0.15838 0.15913 0.15924 0.15953 0.15962 Eigenvalues --- 0.15979 0.15991 0.15993 0.15996 0.15998 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16022 0.16037 0.16045 0.16060 0.16074 Eigenvalues --- 0.16098 0.16121 0.16162 0.16249 0.16441 Eigenvalues --- 0.16816 0.17062 0.17524 0.17940 0.18263 Eigenvalues --- 0.18530 0.19287 0.19886 0.20331 0.20915 Eigenvalues --- 0.21137 0.22018 0.22103 0.22146 0.22450 Eigenvalues --- 0.22819 0.22935 0.23272 0.23391 0.23688 Eigenvalues --- 0.23725 0.23947 0.24381 0.24624 0.24871 Eigenvalues --- 0.24954 0.24983 0.25032 0.25057 0.25202 Eigenvalues --- 0.25313 0.25360 0.25535 0.25651 0.25833 Eigenvalues --- 0.25920 0.26249 0.27137 0.28698 0.28951 Eigenvalues --- 0.29162 0.29410 0.29476 0.29811 0.30176 Eigenvalues --- 0.30842 0.31236 0.31514 0.31545 0.31565 Eigenvalues --- 0.31709 0.32063 0.33260 0.33384 0.33445 Eigenvalues --- 0.34377 0.34689 0.34735 0.34781 0.34795 Eigenvalues --- 0.34810 0.34812 0.34813 0.34815 0.34816 Eigenvalues --- 0.34820 0.34826 0.34997 0.35219 0.35623 Eigenvalues --- 0.35723 0.35907 0.35978 0.36003 0.36023 Eigenvalues --- 0.36041 0.36060 0.36088 0.36108 0.36113 Eigenvalues --- 0.36128 0.36148 0.36260 0.36423 0.36510 Eigenvalues --- 0.36807 0.38635 0.40895 0.43535 0.43782 Eigenvalues --- 0.45019 0.45760 0.45967 0.45970 0.45976 Eigenvalues --- 0.45998 0.46018 0.46054 0.46333 0.47372 Eigenvalues --- 0.48146 0.48549 0.51211 0.51268 0.51354 Eigenvalues --- 0.51456 0.51491 0.52566 0.53490 0.54074 Eigenvalues --- 0.54326 0.54708 0.54883 0.55210 0.56107 Eigenvalues --- 0.56366 0.57598 0.57705 0.58422 0.61866 Eigenvalues --- 0.74352 0.91420 0.91497 0.91992 0.93768 Eigenvalues --- 0.95387 0.97404 0.97978 1.03814 1.37416 Eigenvalues --- 1.56665 3.37414 Eigenvalue 1 is 4.89D-05 Eigenvector: D40 D41 D39 D207 D206 1 0.21328 0.20877 0.20491 0.19501 0.19303 D195 D205 D193 D194 D210 1 0.19235 0.19121 0.18819 0.18764 0.18603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.27955702D-04. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -8.53D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2922108932D-01 NUsed= 8 OKEnD=F EnDIS=F InvSVX: RCond= 1.76D-05 Info= 0 Equed=N FErr= 1.49D-11 BErr= 9.79D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.52228 0.14999 0.19593 -0.51265 -0.31765 RFO-DIIS coefs: 1.84224 -1.14886 -0.73126 Iteration 1 RMS(Cart)= 0.04570737 RMS(Int)= 0.00028726 Iteration 2 RMS(Cart)= 0.00116402 RMS(Int)= 0.00002423 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00002423 ITry= 1 IFail=0 DXMaxC= 2.76D-01 DCOld= 1.00D+10 DXMaxT= 3.43D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75596 -0.00018 0.00054 -0.00022 0.00032 2.75629 R2 1.91176 -0.00007 0.00028 -0.00017 0.00011 1.91187 R3 2.57473 -0.00004 0.00057 -0.00024 0.00033 2.57506 R4 2.89517 -0.00009 0.00087 -0.00066 0.00022 2.89538 R5 2.91890 0.00041 -0.00081 0.00013 -0.00068 2.91822 R6 2.06441 -0.00007 -0.00020 0.00016 -0.00005 2.06436 R7 2.35298 -0.00022 -0.00056 0.00015 -0.00041 2.35257 R8 2.52951 0.00018 -0.00026 0.00031 0.00005 2.52956 R9 3.49986 -0.00017 0.00035 -0.00019 0.00016 3.50003 R10 2.06671 -0.00001 0.00004 -0.00004 -0.00000 2.06671 R11 2.06585 0.00005 0.00007 0.00000 0.00008 2.06593 R12 4.41791 0.00027 -0.00402 0.00068 -0.00334 4.41457 R13 2.76141 0.00037 0.00013 0.00039 0.00052 2.76193 R14 1.92286 -0.00013 0.00018 -0.00005 0.00012 1.92299 R15 2.57078 0.00014 -0.00063 0.00038 -0.00025 2.57053 R16 2.91762 0.00013 -0.00027 -0.00007 -0.00034 2.91728 R17 2.91340 -0.00021 -0.00016 -0.00068 -0.00084 2.91255 R18 2.06026 0.00010 -0.00037 0.00022 -0.00016 2.06011 R19 2.32709 0.00033 -0.00042 0.00035 -0.00007 2.32702 R20 2.56293 -0.00002 -0.00021 0.00015 -0.00006 2.56287 R21 3.49962 -0.00055 0.00121 -0.00041 0.00080 3.50042 R22 2.06884 0.00005 -0.00019 0.00018 -0.00001 2.06883 R23 2.06314 0.00005 -0.00051 0.00029 -0.00022 2.06292 R24 4.40109 0.00051 0.00003 0.00061 0.00064 4.40173 R25 2.74906 -0.00000 0.00025 -0.00025 -0.00000 2.74906 R26 1.91189 -0.00001 0.00010 -0.00008 0.00002 1.91192 R27 2.58663 0.00015 -0.00048 0.00030 -0.00018 2.58646 R28 2.91152 0.00002 0.00010 -0.00017 -0.00007 2.91145 R29 2.93571 0.00002 -0.00089 0.00065 -0.00024 2.93546 R30 2.06783 0.00004 -0.00043 0.00025 -0.00018 2.06766 R31 2.33769 0.00022 -0.00055 0.00025 -0.00031 2.33739 R32 2.54018 0.00001 0.00039 -0.00022 0.00017 2.54035 R33 2.82393 -0.00003 0.00056 -0.00019 0.00036 2.82429 R34 2.07369 -0.00003 -0.00012 0.00011 -0.00001 2.07369 R35 2.06917 0.00007 -0.00050 0.00030 -0.00021 2.06896 R36 2.61812 -0.00013 0.00094 -0.00038 0.00055 2.61867 R37 2.59171 0.00014 -0.00055 0.00028 -0.00028 2.59143 R38 2.55317 -0.00021 0.00050 -0.00030 0.00020 2.55337 R39 1.91332 -0.00011 0.00017 -0.00005 0.00012 1.91343 R40 2.61237 0.00015 -0.00006 0.00010 0.00005 2.61242 R41 2.04115 0.00001 0.00003 -0.00001 0.00003 2.04118 R42 2.50528 -0.00005 -0.00021 0.00011 -0.00009 2.50519 R43 2.04031 0.00001 -0.00003 0.00005 0.00002 2.04032 R44 4.01491 -0.00013 -0.00278 0.00109 -0.00169 4.01322 R45 2.74366 0.00005 0.00019 -0.00014 0.00005 2.74371 R46 1.92869 -0.00000 0.00045 -0.00008 0.00037 1.92906 R47 2.58879 -0.00013 0.00060 -0.00055 0.00005 2.58884 R48 2.91770 -0.00005 0.00012 0.00006 0.00018 2.91787 R49 2.92974 0.00009 0.00015 -0.00029 -0.00014 2.92961 R50 2.06924 0.00001 -0.00025 0.00011 -0.00014 2.06910 R51 2.32812 0.00010 -0.00013 0.00008 -0.00005 2.32807 R52 2.55054 0.00003 0.00017 -0.00010 0.00007 2.55061 R53 2.82382 -0.00010 -0.00028 -0.00003 -0.00031 2.82351 R54 2.07104 -0.00001 -0.00020 0.00003 -0.00017 2.07086 R55 2.06629 0.00005 -0.00005 0.00015 0.00010 2.06639 R56 2.61833 -0.00006 0.00034 -0.00024 0.00008 2.61842 R57 2.59246 -0.00021 -0.00014 -0.00005 -0.00020 2.59226 R58 2.55419 0.00010 0.00031 -0.00014 0.00017 2.55436 R59 1.91265 0.00001 0.00004 -0.00004 0.00000 1.91266 R60 2.61204 0.00000 0.00001 0.00016 0.00018 2.61222 R61 2.03932 0.00000 -0.00012 0.00001 -0.00011 2.03920 R62 2.50710 0.00007 -0.00036 0.00010 -0.00026 2.50684 R63 2.04007 -0.00001 0.00005 -0.00003 0.00002 2.04009 R64 4.01625 0.00006 0.00243 0.00026 0.00269 4.01894 R65 2.32978 0.00000 -0.00005 0.00003 -0.00003 2.32975 R66 2.86990 0.00001 -0.00034 0.00018 -0.00016 2.86974 R67 2.06730 0.00001 0.00018 0.00002 0.00021 2.06751 R68 2.06578 0.00001 -0.00024 0.00012 -0.00012 2.06566 R69 2.07000 -0.00004 -0.00003 -0.00010 -0.00014 2.06987 R70 1.90867 0.00008 -0.00018 0.00008 -0.00009 1.90858 R71 1.91411 -0.00001 -0.00003 -0.00000 -0.00003 1.91408 R72 2.33262 -0.00021 0.00030 -0.00011 0.00019 2.33281 R73 2.87373 0.00000 0.00026 -0.00012 0.00014 2.87388 R74 2.06882 -0.00000 0.00018 0.00001 0.00019 2.06901 R75 2.06619 0.00004 -0.00007 0.00004 -0.00003 2.06616 R76 2.06921 -0.00002 -0.00013 -0.00005 -0.00018 2.06903 R77 1.92283 -0.00004 0.00038 -0.00023 0.00014 1.92297 R78 1.91159 0.00004 0.00021 -0.00005 0.00017 1.91176 R79 2.32539 -0.00004 0.00002 0.00003 0.00004 2.32543 R80 2.86496 0.00002 -0.00013 0.00008 -0.00005 2.86491 R81 2.06661 -0.00002 0.00014 -0.00005 0.00009 2.06670 R82 2.06549 0.00002 -0.00006 0.00001 -0.00005 2.06543 R83 2.07027 -0.00002 0.00001 -0.00002 -0.00001 2.07026 R84 1.90996 0.00001 -0.00003 0.00002 -0.00002 1.90995 R85 1.91148 -0.00001 0.00009 -0.00003 0.00005 1.91154 R86 2.32928 -0.00020 0.00032 -0.00018 0.00014 2.32942 R87 2.86915 0.00003 -0.00019 0.00014 -0.00005 2.86910 R88 2.07170 0.00002 -0.00016 0.00006 -0.00010 2.07160 R89 2.06389 -0.00001 -0.00028 0.00022 -0.00006 2.06384 R90 2.06678 -0.00001 0.00014 -0.00007 0.00007 2.06685 R91 1.90786 0.00005 -0.00009 0.00004 -0.00006 1.90780 R92 1.91023 -0.00002 -0.00000 -0.00001 -0.00001 1.91022 A1 2.04279 0.00014 0.00005 0.00024 0.00028 2.04307 A2 2.14065 -0.00008 -0.00187 0.00093 -0.00094 2.13971 A3 2.09844 -0.00006 0.00190 -0.00118 0.00072 2.09916 A4 1.86856 -0.00013 0.00297 -0.00185 0.00112 1.86967 A5 1.93909 -0.00003 -0.00079 0.00029 -0.00051 1.93858 A6 1.86762 0.00003 -0.00089 0.00052 -0.00037 1.86725 A7 1.94629 0.00042 0.00129 -0.00091 0.00038 1.94667 A8 1.93587 -0.00013 -0.00226 0.00142 -0.00084 1.93503 A9 1.90485 -0.00017 -0.00040 0.00058 0.00018 1.90504 A10 2.09482 0.00030 0.00121 -0.00033 0.00088 2.09570 A11 2.04804 -0.00021 -0.00005 -0.00030 -0.00035 2.04768 A12 2.14003 -0.00010 -0.00108 0.00059 -0.00050 2.13954 A13 1.96302 -0.00003 -0.00476 0.00252 -0.00223 1.96079 A14 1.86898 -0.00035 0.00092 -0.00041 0.00051 1.86948 A15 1.90506 0.00031 0.00134 -0.00071 0.00061 1.90567 A16 1.91184 0.00008 0.00191 -0.00095 0.00096 1.91281 A17 1.92913 -0.00005 0.00027 -0.00017 0.00009 1.92922 A18 1.88322 0.00004 0.00056 -0.00039 0.00016 1.88339 A19 1.83676 0.00164 0.00734 -0.00257 0.00477 1.84153 A20 2.04444 -0.00004 -0.00033 0.00006 -0.00033 2.04411 A21 2.15005 0.00015 0.00072 -0.00048 0.00019 2.15023 A22 2.08834 -0.00011 -0.00000 0.00036 0.00031 2.08865 A23 1.94210 0.00048 -0.00266 0.00107 -0.00159 1.94051 A24 1.90080 0.00008 -0.00119 0.00090 -0.00028 1.90052 A25 1.86091 0.00002 -0.00027 0.00016 -0.00012 1.86079 A26 1.98984 -0.00048 0.00421 -0.00205 0.00215 1.99199 A27 1.83995 -0.00012 -0.00044 0.00011 -0.00033 1.83962 A28 1.92543 0.00003 0.00015 -0.00010 0.00005 1.92548 A29 2.11378 -0.00005 -0.00202 0.00048 -0.00153 2.11225 A30 2.02424 0.00030 0.00206 -0.00046 0.00160 2.02585 A31 2.14515 -0.00025 -0.00002 -0.00004 -0.00006 2.14509 A32 1.99788 -0.00200 0.00432 -0.00297 0.00135 1.99923 A33 1.87146 0.00037 -0.00231 0.00137 -0.00094 1.87053 A34 1.91307 0.00060 0.00102 -0.00022 0.00081 1.91388 A35 1.90575 0.00084 -0.00093 0.00056 -0.00037 1.90538 A36 1.89866 0.00045 -0.00225 0.00131 -0.00095 1.89771 A37 1.87307 -0.00017 -0.00008 0.00011 0.00002 1.87309 A38 1.77092 0.00122 -0.00414 -0.00023 -0.00437 1.76656 A39 2.07277 0.00005 0.00024 -0.00008 0.00015 2.07291 A40 2.10439 -0.00009 0.00124 -0.00095 0.00028 2.10466 A41 2.08263 0.00003 -0.00085 0.00063 -0.00023 2.08240 A42 1.96769 0.00009 -0.00000 0.00043 0.00042 1.96811 A43 1.89713 0.00006 -0.00115 0.00112 -0.00003 1.89710 A44 1.90444 -0.00013 0.00194 -0.00144 0.00050 1.90494 A45 1.94587 -0.00014 -0.00147 0.00020 -0.00127 1.94460 A46 1.83222 0.00007 0.00035 -0.00044 -0.00010 1.83212 A47 1.91516 0.00004 0.00051 0.00001 0.00053 1.91569 A48 2.09113 0.00004 -0.00065 0.00004 -0.00061 2.09052 A49 2.03241 -0.00002 0.00021 0.00017 0.00038 2.03279 A50 2.15817 -0.00002 0.00035 -0.00018 0.00017 2.15834 A51 2.00278 0.00030 0.00096 -0.00042 0.00053 2.00331 A52 1.87250 -0.00003 0.00093 -0.00007 0.00086 1.87336 A53 1.90619 -0.00014 -0.00075 0.00013 -0.00062 1.90557 A54 1.92286 -0.00018 -0.00167 0.00065 -0.00102 1.92184 A55 1.88699 -0.00002 0.00055 -0.00042 0.00013 1.88712 A56 1.86812 0.00006 -0.00009 0.00017 0.00009 1.86821 A57 2.16473 -0.00017 0.00065 -0.00041 0.00022 2.16495 A58 2.28941 0.00016 -0.00023 0.00014 -0.00010 2.28931 A59 1.82895 0.00001 -0.00031 0.00023 -0.00008 1.82888 A60 1.89585 0.00008 -0.00027 0.00005 -0.00023 1.89562 A61 2.20493 -0.00001 0.00107 -0.00023 0.00083 2.20576 A62 2.18230 -0.00007 -0.00083 0.00021 -0.00063 2.18167 A63 1.91884 -0.00013 0.00065 -0.00039 0.00026 1.91910 A64 2.24536 0.00002 0.00011 0.00009 0.00019 2.24554 A65 2.11898 0.00011 -0.00071 0.00029 -0.00044 2.11854 A66 1.92548 0.00005 0.00015 0.00000 0.00017 1.92565 A67 2.16265 -0.00004 -0.00000 -0.00025 -0.00026 2.16239 A68 2.19502 -0.00001 -0.00017 0.00026 0.00008 2.19510 A69 1.85558 -0.00001 -0.00019 0.00009 -0.00012 1.85546 A70 2.19702 0.00058 -0.00560 0.00112 -0.00452 2.19250 A71 2.20974 -0.00055 0.00402 -0.00107 0.00286 2.21260 A72 2.06452 0.00018 -0.00036 0.00018 -0.00019 2.06432 A73 2.12122 -0.00024 -0.00022 0.00015 -0.00008 2.12114 A74 2.06327 0.00007 0.00120 -0.00013 0.00106 2.06433 A75 1.99789 -0.00011 -0.00060 0.00089 0.00029 1.99818 A76 1.95126 0.00030 -0.00006 -0.00041 -0.00047 1.95079 A77 1.85554 -0.00009 0.00045 0.00010 0.00054 1.85608 A78 1.90056 -0.00013 -0.00042 0.00014 -0.00028 1.90029 A79 1.84375 0.00008 -0.00007 -0.00013 -0.00021 1.84355 A80 1.90989 -0.00005 0.00081 -0.00064 0.00017 1.91006 A81 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0.00001 0.00087 -0.00028 0.00059 3.10723 D159 -3.13203 -0.00003 -0.00262 0.00101 -0.00161 -3.13364 D160 -0.02353 0.00001 0.00019 0.00029 0.00048 -0.02306 D161 -1.49298 0.00015 0.03177 0.00169 0.03347 -1.45951 D162 1.61310 0.00017 0.03186 0.00264 0.03449 1.64759 D163 2.67389 0.00006 0.03269 0.00114 0.03384 2.70773 D164 -0.50322 0.00009 0.03278 0.00208 0.03486 -0.46835 D165 0.63052 0.00011 0.03257 0.00129 0.03386 0.66438 D166 -2.54659 0.00013 0.03266 0.00223 0.03489 -2.51170 D167 3.11825 -0.00005 0.00147 -0.00050 0.00097 3.11922 D168 -0.03506 0.00001 0.00030 0.00002 0.00032 -0.03474 D169 0.00438 -0.00007 0.00143 -0.00126 0.00018 0.00456 D170 3.13426 -0.00001 0.00026 -0.00074 -0.00047 3.13379 D171 -3.11485 0.00002 -0.00153 0.00065 -0.00088 -3.11573 D172 0.00604 -0.00001 -0.00593 0.00100 -0.00493 0.00110 D173 -0.00361 0.00004 -0.00144 0.00145 0.00000 -0.00361 D174 3.11727 0.00001 -0.00584 0.00179 -0.00405 3.11322 D175 -0.00368 0.00008 -0.00093 0.00063 -0.00030 -0.00398 D176 3.13444 0.00004 0.00203 -0.00050 0.00152 3.13596 D177 -3.13370 0.00002 0.00022 0.00012 0.00034 -3.13337 D178 0.00442 -0.00002 0.00317 -0.00101 0.00216 0.00658 D179 0.00150 0.00001 0.00092 -0.00110 -0.00018 0.00132 D180 -3.10961 -0.00001 0.00977 -0.00202 0.00773 -3.10188 D181 -3.12087 0.00003 0.00501 -0.00142 0.00360 -3.11727 D182 0.05120 0.00002 0.01386 -0.00234 0.01151 0.06272 D183 0.00135 -0.00005 0.00002 0.00028 0.00030 0.00165 D184 3.11293 -0.00005 -0.00874 0.00122 -0.00753 3.10539 D185 -3.13667 -0.00002 -0.00302 0.00143 -0.00158 -3.13825 D186 -0.02510 -0.00002 -0.01178 0.00238 -0.00941 -0.03451 D187 1.66227 -0.00030 -0.04508 -0.00090 -0.04596 1.61631 D188 -2.29043 0.00026 -0.05786 -0.00245 -0.06032 -2.35074 D189 -0.33682 0.00014 -0.04491 -0.00070 -0.04561 -0.38243 D190 -1.44303 -0.00031 -0.03451 -0.00202 -0.03651 -1.47954 D191 0.88746 0.00025 -0.04729 -0.00357 -0.05086 0.83659 D192 2.84107 0.00014 -0.03434 -0.00182 -0.03616 2.80491 D193 -2.25172 0.00001 0.02745 -0.00143 0.02603 -2.22569 D194 -0.12532 -0.00003 0.02712 -0.00139 0.02573 -0.09960 D195 1.99203 -0.00001 0.02791 -0.00137 0.02653 2.01857 D196 0.89352 0.00006 0.02480 -0.00078 0.02402 0.91754 D197 3.01992 0.00002 0.02446 -0.00074 0.02372 3.04364 D198 -1.14591 0.00004 0.02525 -0.00072 0.02452 -1.12139 D199 -2.14024 -0.00003 0.02209 -0.00123 0.02086 -2.11938 D200 -0.01853 -0.00002 0.02127 -0.00112 0.02016 0.00162 D201 2.10355 -0.00001 0.02150 -0.00094 0.02056 2.12411 D202 1.00367 0.00002 0.01993 -0.00045 0.01947 1.02315 D203 3.12538 0.00003 0.01911 -0.00034 0.01877 -3.13903 D204 -1.03572 0.00004 0.01934 -0.00016 0.01917 -1.01655 D205 -2.29908 0.00001 0.01455 -0.00006 0.01449 -2.28459 D206 -0.17159 -0.00003 0.01491 -0.00038 0.01452 -0.15706 D207 1.94269 -0.00005 0.01478 -0.00011 0.01467 1.95736 D208 0.84099 0.00006 0.01215 0.00082 0.01298 0.85396 D209 2.96848 0.00002 0.01251 0.00050 0.01301 2.98149 D210 -1.20042 0.00000 0.01238 0.00077 0.01315 -1.18727 D211 -1.83786 -0.00004 -0.00379 -0.00166 -0.00545 -1.84330 D212 0.27407 -0.00001 -0.00362 -0.00189 -0.00551 0.26857 D213 2.40632 -0.00002 -0.00427 -0.00149 -0.00576 2.40056 D214 1.27211 -0.00004 -0.00855 0.00424 -0.00431 1.26780 D215 -2.89915 -0.00001 -0.00838 0.00401 -0.00437 -2.90351 D216 -0.76690 -0.00001 -0.00904 0.00442 -0.00462 -0.77152 Item Value Threshold Converged? Maximum Force 0.002002 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.275954 0.001800 NO RMS Displacement 0.045793 0.001200 NO Predicted change in Energy=-3.225059D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:14:32 2025, MaxMem= 4026531840 cpu: 2.9 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.171343 5.002159 -0.695143 2 6 0 1.906560 5.020734 -1.421357 3 6 0 1.458185 6.483198 -1.509152 4 8 0 1.386864 7.176849 -0.477841 5 6 0 0.848359 4.144759 -0.715945 6 16 0 -0.710721 3.991223 -1.703921 7 1 0 3.261285 5.635352 0.088792 8 1 0 2.103547 4.613725 -2.415793 9 1 0 1.292041 3.155175 -0.574700 10 1 0 0.636796 4.562466 0.271952 11 7 0 -0.576553 9.061435 0.728922 12 6 0 -1.433568 8.099843 1.419572 13 6 0 -0.690044 7.435996 2.598414 14 8 0 -1.127943 7.509318 3.746992 15 6 0 -1.996968 7.102702 0.388183 16 16 0 -3.092413 5.791709 1.104050 17 1 0 0.160285 8.684535 0.136868 18 1 0 -2.242469 8.672823 1.873254 19 1 0 -2.564101 7.683386 -0.346464 20 1 0 -1.174555 6.620449 -0.143578 21 7 0 -2.876935 -3.627725 2.027094 22 6 0 -3.231109 -2.226828 1.858802 23 6 0 -4.037827 -1.966266 0.572343 24 8 0 -4.839676 -1.025440 0.530052 25 6 0 -1.931454 -1.376794 1.895294 26 6 0 -2.145546 0.099369 1.801523 27 7 0 -2.719545 0.865196 2.803678 28 6 0 -1.870238 0.989313 0.795172 29 6 0 -2.783945 2.147628 2.383061 30 7 0 -2.275340 2.258599 1.163856 31 1 0 -1.898660 -3.878957 2.086132 32 1 0 -3.894322 -1.923861 2.674606 33 1 0 -1.405477 -1.623428 2.826258 34 1 0 -1.280221 -1.679659 1.068939 35 1 0 -3.028636 0.534867 3.709544 36 1 0 -1.411814 0.801798 -0.164724 37 1 0 -3.187694 2.955721 2.974421 38 7 0 -7.374049 0.196153 -0.417611 39 6 0 -7.698321 0.435160 -1.812517 40 6 0 -8.547223 -0.673669 -2.471323 41 8 0 -8.814054 -0.620269 -3.672856 42 6 0 -6.425832 0.667207 -2.667093 43 6 0 -5.600566 1.831010 -2.223318 44 7 0 -5.842789 3.144691 -2.591388 45 6 0 -4.516443 1.896980 -1.385424 46 6 0 -4.926787 3.937032 -1.991171 47 7 0 -4.103858 3.209099 -1.247755 48 1 0 -6.530007 -0.335825 -0.201615 49 1 0 -8.321010 1.335512 -1.834231 50 1 0 -5.801108 -0.232078 -2.623478 51 1 0 -6.744218 0.782467 -3.706834 52 1 0 -6.573377 3.465760 -3.213942 53 1 0 -4.029502 1.087354 -0.864029 54 1 0 -4.888356 5.008769 -2.115151 55 30 0 -2.440864 3.930307 -0.135418 56 6 0 4.179117 4.136434 -0.998059 57 8 0 4.100125 3.328905 -1.926274 58 6 0 5.410797 4.227987 -0.114466 59 1 0 6.293592 4.342800 -0.750465 60 1 0 5.376068 5.052519 0.602338 61 1 0 5.521959 3.287339 0.435591 62 7 0 1.182835 6.969477 -2.725509 63 1 0 1.188784 6.382442 -3.547339 64 1 0 0.838786 7.917495 -2.819519 65 6 0 -0.738935 10.408434 0.826670 66 8 0 -1.614170 10.938314 1.517400 67 6 0 0.243624 11.238113 0.014874 68 1 0 0.792309 11.901198 0.691635 69 1 0 0.960489 10.635938 -0.549871 70 1 0 -0.315822 11.871261 -0.681480 71 7 0 0.457858 6.783962 2.287800 72 1 0 0.876014 6.816600 1.360668 73 1 0 1.006331 6.403043 3.047756 74 6 0 -3.827595 -4.549831 2.372476 75 8 0 -5.019284 -4.247250 2.423628 76 6 0 -3.322178 -5.946013 2.678450 77 1 0 -3.921999 -6.671022 2.121087 78 1 0 -2.266374 -6.089414 2.434890 79 1 0 -3.467628 -6.148086 3.745318 80 7 0 -3.764179 -2.759899 -0.477605 81 1 0 -3.169185 -3.570919 -0.378881 82 1 0 -4.273494 -2.636945 -1.342878 83 6 0 -7.962517 0.916291 0.588312 84 8 0 -8.883217 1.710794 0.386894 85 6 0 -7.428178 0.636719 1.981667 86 1 0 -8.163549 0.037195 2.530807 87 1 0 -6.475199 0.103378 1.969979 88 1 0 -7.316233 1.586010 2.513233 89 7 0 -8.969353 -1.661846 -1.654578 90 1 0 -8.733945 -1.664936 -0.672847 91 1 0 -9.553773 -2.398400 -2.025727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0685622 0.0268605 0.0233936 Leave Link 202 at Sun Jan 5 01:14:32 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7561.6748993546 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6792 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.36D-11 GePol: Maximum weight of points = 0.20589 GePol: Number of points with low weight = 436 GePol: Fraction of low-weight points (<1% of avg) = 6.42% GePol: Cavity surface area = 864.010 Ang**2 GePol: Cavity volume = 972.933 Ang**3 Leave Link 301 at Sun Jan 5 01:14:32 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 26899 LenP2D= 82480. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:14:33 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:14:33 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000899 0.004878 0.017638 Rot= 1.000000 0.000094 0.000234 0.000056 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39283685338 Leave Link 401 at Sun Jan 5 01:14:36 2025, MaxMem= 4026531840 cpu: 67.2 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138393792. Iteration 1 A*A^-1 deviation from unit magnitude is 1.53D-14 for 824. Iteration 1 A*A^-1 deviation from orthogonality is 7.38D-15 for 4704 1687. Iteration 1 A^-1*A deviation from unit magnitude is 1.55D-14 for 824. Iteration 1 A^-1*A deviation from orthogonality is 4.46D-15 for 4862 1403. E= -3298.68230039838 DIIS: error= 1.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68230039838 IErMin= 1 ErrMin= 1.54D-03 ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-03 BMatP= 3.73D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.762 Goal= None Shift= 0.000 GapD= 0.762 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.23D-04 MaxDP=8.48D-03 OVMax= 1.47D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-04 CP: 1.00D+00 E= -3298.68930175836 Delta-E= -0.007001359989 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68930175836 IErMin= 2 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-05 BMatP= 3.73D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: -0.717D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.716D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=1.08D-03 DE=-7.00D-03 OVMax= 2.30D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 1.09D+00 E= -3298.68936491696 Delta-E= -0.000063158597 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68936491696 IErMin= 3 ErrMin= 1.83D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-05 BMatP= 4.60D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: -0.434D-01 0.579D+00 0.464D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.433D-01 0.578D+00 0.465D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.28D-06 MaxDP=9.41D-04 DE=-6.32D-05 OVMax= 1.57D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.93D-06 CP: 1.00D+00 1.10D+00 6.18D-01 E= -3298.68939220173 Delta-E= -0.000027284774 Rises=F Damp=F DIIS: error= 9.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68939220173 IErMin= 4 ErrMin= 9.43D-05 ErrMax= 9.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-06 BMatP= 3.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.124D+00 0.292D+00 0.595D+00 Coeff: -0.105D-01 0.124D+00 0.292D+00 0.595D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=3.48D-04 DE=-2.73D-05 OVMax= 5.39D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.11D+00 7.07D-01 7.30D-01 E= -3298.68939701105 Delta-E= -0.000004809319 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68939701105 IErMin= 5 ErrMin= 2.22D-05 ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-07 BMatP= 6.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.154D-01 0.111D+00 0.298D+00 0.577D+00 Coeff: -0.191D-02 0.154D-01 0.111D+00 0.298D+00 0.577D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.58D-07 MaxDP=9.02D-05 DE=-4.81D-06 OVMax= 9.36D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.58D-07 CP: 1.00D+00 1.11D+00 7.22D-01 7.72D-01 7.16D-01 E= -3298.68939732562 Delta-E= -0.000000314571 Rises=F Damp=F DIIS: error= 8.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68939732562 IErMin= 6 ErrMin= 8.46D-06 ErrMax= 8.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-08 BMatP= 3.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-03-0.128D-01 0.118D-01 0.637D-01 0.316D+00 0.621D+00 Coeff: 0.657D-03-0.128D-01 0.118D-01 0.637D-01 0.316D+00 0.621D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=3.30D-05 DE=-3.15D-07 OVMax= 4.18D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 1.00D+00 1.11D+00 7.28D-01 7.80D-01 7.65D-01 CP: 6.81D-01 E= -3298.68939737755 Delta-E= -0.000000051925 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68939737755 IErMin= 7 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-09 BMatP= 6.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-03-0.770D-02 0.917D-03 0.200D-01 0.143D+00 0.338D+00 Coeff-Com: 0.505D+00 Coeff: 0.445D-03-0.770D-02 0.917D-03 0.200D-01 0.143D+00 0.338D+00 Coeff: 0.505D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=9.00D-06 DE=-5.19D-08 OVMax= 1.58D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.37D-08 CP: 1.00D+00 1.11D+00 7.27D-01 7.83D-01 7.75D-01 CP: 6.98D-01 7.05D-01 E= -3298.68939738193 Delta-E= -0.000000004380 Rises=F Damp=F DIIS: error= 6.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68939738193 IErMin= 8 ErrMin= 6.54D-07 ErrMax= 6.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-10 BMatP= 4.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-03-0.216D-02-0.151D-02 0.490D-03 0.277D-01 0.874D-01 Coeff-Com: 0.284D+00 0.604D+00 Coeff: 0.141D-03-0.216D-02-0.151D-02 0.490D-03 0.277D-01 0.874D-01 Coeff: 0.284D+00 0.604D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.77D-08 MaxDP=3.37D-06 DE=-4.38D-09 OVMax= 6.31D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.98D-08 CP: 1.00D+00 1.11D+00 7.28D-01 7.83D-01 7.79D-01 CP: 7.05D-01 7.88D-01 8.43D-01 E= -3298.68939738220 Delta-E= -0.000000000275 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68939738220 IErMin= 9 ErrMin= 2.24D-07 ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-11 BMatP= 5.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.799D-05 0.446D-04-0.105D-02-0.313D-02-0.787D-02-0.534D-02 Coeff-Com: 0.807D-01 0.349D+00 0.588D+00 Coeff: 0.799D-05 0.446D-04-0.105D-02-0.313D-02-0.787D-02-0.534D-02 Coeff: 0.807D-01 0.349D+00 0.588D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=1.70D-06 DE=-2.75D-10 OVMax= 1.97D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.01D-09 CP: 1.00D+00 1.11D+00 7.28D-01 7.83D-01 7.78D-01 CP: 7.11D-01 8.14D-01 8.95D-01 7.09D-01 E= -3298.68939738185 Delta-E= 0.000000000351 Rises=F Damp=F DIIS: error= 4.00D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3298.68939738220 IErMin=10 ErrMin= 4.00D-08 ErrMax= 4.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-12 BMatP= 9.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-05 0.221D-03-0.321D-03-0.144D-02-0.598D-02-0.103D-01 Coeff-Com: 0.956D-02 0.976D-01 0.259D+00 0.652D+00 Coeff: -0.930D-05 0.221D-03-0.321D-03-0.144D-02-0.598D-02-0.103D-01 Coeff: 0.956D-02 0.976D-01 0.259D+00 0.652D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.17D-09 MaxDP=3.39D-07 DE= 3.51D-10 OVMax= 6.11D-07 Error on total polarization charges = 0.01310 SCF Done: E(RB3LYP) = -3298.68939738 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0283 KE= 3.207787577599D+03 PE=-2.289206499686D+04 EE= 8.823913122523D+03 Leave Link 502 at Sun Jan 5 01:15:50 2025, MaxMem= 4026531840 cpu: 1676.2 elap: 74.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:15:50 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 26899 LenP2D= 82480. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 310 Leave Link 701 at Sun Jan 5 01:15:53 2025, MaxMem= 4026531840 cpu: 70.5 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:15:53 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:16:06 2025, MaxMem= 4026531840 cpu: 300.0 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.40236505D+00-9.29929179D+00-1.16231123D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000208905 0.000159219 -0.000306596 2 6 0.000513379 0.000227281 0.000061784 3 6 -0.000381048 -0.000417863 0.000117021 4 8 0.000446323 0.000225971 -0.000291668 5 6 -0.000513261 0.000052370 -0.000273960 6 16 0.000368659 -0.000341588 0.000252492 7 1 0.000111798 -0.000260024 -0.000004944 8 1 0.000070287 -0.000068363 0.000139360 9 1 -0.000017874 0.000001452 -0.000018898 10 1 -0.000000658 0.000157292 -0.000012317 11 7 0.000205801 -0.000067541 -0.000148092 12 6 0.000168281 -0.000028776 0.000047215 13 6 -0.000478612 0.000125237 -0.000204534 14 8 -0.000214778 -0.000419922 0.000525306 15 6 -0.000108476 -0.000175075 -0.000096002 16 16 0.000457117 0.000707336 0.000463240 17 1 -0.000184746 0.000070326 0.000023350 18 1 -0.000171186 0.000009012 0.000048311 19 1 -0.000077237 0.000015170 -0.000048706 20 1 0.000079673 0.000060444 -0.000074841 21 7 0.000174382 0.000145371 0.000090753 22 6 0.000058248 -0.000180843 -0.000208040 23 6 0.000449654 -0.000182763 -0.000015814 24 8 -0.000342797 0.000311611 -0.000112768 25 6 -0.000071927 0.000301651 0.000207745 26 6 0.000009068 -0.000023572 0.000425179 27 7 0.000003010 0.000085530 -0.000247262 28 6 0.000288785 0.000016541 -0.000097056 29 6 0.000320228 0.000046567 0.000241105 30 7 -0.000101195 -0.000175473 -0.000587886 31 1 -0.000036689 0.000035975 -0.000005479 32 1 -0.000093562 -0.000135404 0.000101078 33 1 -0.000081247 -0.000033307 0.000009306 34 1 0.000093869 0.000023791 -0.000111498 35 1 -0.000020738 0.000028654 -0.000176822 36 1 -0.000074978 -0.000079091 -0.000029424 37 1 -0.000090861 -0.000042162 0.000020065 38 7 -0.000001530 0.000076617 0.000042163 39 6 -0.000019179 -0.000014922 -0.000043984 40 6 -0.000076951 -0.000062723 0.000148651 41 8 0.000069883 0.000104123 -0.000142944 42 6 0.000078886 0.000066626 0.000170381 43 6 -0.000086354 0.000055045 0.000074352 44 7 0.000192015 -0.000156164 -0.000003652 45 6 -0.000105274 -0.000016901 -0.000257171 46 6 -0.000140448 0.000244503 0.000080037 47 7 -0.000203383 -0.000053946 0.000245173 48 1 -0.000119454 0.000048282 0.000154396 49 1 -0.000076040 0.000019697 0.000047616 50 1 -0.000028527 -0.000062834 -0.000027427 51 1 0.000053657 -0.000017277 -0.000049048 52 1 -0.000004489 -0.000049214 -0.000040067 53 1 0.000049931 -0.000015048 -0.000007794 54 1 0.000015129 -0.000024222 0.000005980 55 30 -0.000371443 -0.000186516 -0.000258441 56 6 0.000024390 0.000282035 -0.000110145 57 8 -0.000042834 -0.000103497 0.000123281 58 6 -0.000022380 -0.000198627 0.000095252 59 1 0.000023677 0.000038061 -0.000008598 60 1 -0.000030849 0.000060139 -0.000015537 61 1 0.000028217 0.000060904 -0.000040177 62 7 0.000219779 0.000129805 -0.000142267 63 1 0.000000871 -0.000053512 -0.000087313 64 1 0.000022657 0.000004426 0.000021671 65 6 0.000002745 0.000316427 0.000193818 66 8 0.000185047 -0.000115822 -0.000187067 67 6 -0.000110466 0.000008433 -0.000068232 68 1 -0.000018184 0.000003775 0.000009383 69 1 0.000064068 -0.000000302 -0.000037602 70 1 -0.000012991 -0.000005141 0.000034424 71 7 -0.000007469 -0.000304395 0.000268270 72 1 -0.000149815 0.000020623 0.000004455 73 1 0.000024727 0.000043270 0.000015070 74 6 -0.000231944 -0.000109697 -0.000145490 75 8 0.000081546 0.000015800 0.000119344 76 6 -0.000109682 -0.000055494 0.000246716 77 1 0.000019949 0.000037876 -0.000037302 78 1 0.000020563 0.000005727 -0.000018963 79 1 0.000054369 -0.000010578 -0.000037261 80 7 -0.000072352 0.000001012 -0.000087430 81 1 0.000058210 0.000026260 0.000046831 82 1 -0.000029064 -0.000045244 0.000042109 83 6 0.000014514 -0.000001947 -0.000154630 84 8 0.000221753 -0.000266746 -0.000032966 85 6 -0.000012103 0.000004353 0.000021973 86 1 -0.000053484 0.000021125 0.000038016 87 1 0.000022568 0.000008329 0.000033709 88 1 -0.000006127 0.000002032 -0.000027065 89 7 -0.000049893 -0.000008329 0.000013687 90 1 0.000057669 0.000061450 0.000080829 91 1 0.000038099 -0.000002692 -0.000009714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707336 RMS 0.000166087 Leave Link 716 at Sun Jan 5 01:16:06 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 0.003390598 RMS 0.000393774 Search for a local minimum. Step number 80 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39377D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 71 74 75 76 77 78 79 80 DE= 4.88D-05 DEPred=-3.23D-05 R=-1.51D+00 Trust test=-1.51D+00 RLast= 1.84D-01 DXMaxT set to 1.71D-01 ITU= -1 1 1 1 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 ITU= 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00005 0.00078 0.00170 0.00204 0.00297 Eigenvalues --- 0.00306 0.00366 0.00401 0.00445 0.00481 Eigenvalues --- 0.00502 0.00528 0.00579 0.00618 0.00660 Eigenvalues --- 0.00664 0.00729 0.00849 0.00919 0.00946 Eigenvalues --- 0.01020 0.01216 0.01330 0.01341 0.01380 Eigenvalues --- 0.01451 0.01466 0.01487 0.01502 0.01599 Eigenvalues --- 0.01765 0.01829 0.01971 0.02000 0.02088 Eigenvalues --- 0.02098 0.02149 0.02179 0.02189 0.02230 Eigenvalues --- 0.02283 0.02307 0.02367 0.02402 0.02408 Eigenvalues --- 0.02450 0.02474 0.02517 0.02525 0.02568 Eigenvalues --- 0.02589 0.02731 0.02957 0.03070 0.03238 Eigenvalues --- 0.03399 0.03523 0.03596 0.03756 0.04000 Eigenvalues --- 0.04115 0.04155 0.04261 0.04460 0.04756 Eigenvalues --- 0.04827 0.05013 0.05031 0.05236 0.05367 Eigenvalues --- 0.05435 0.05571 0.05849 0.05993 0.06032 Eigenvalues --- 0.06115 0.06328 0.06428 0.06505 0.06695 Eigenvalues --- 0.06804 0.06948 0.06955 0.06992 0.07189 Eigenvalues --- 0.07450 0.07584 0.07590 0.07614 0.07752 Eigenvalues --- 0.08049 0.09537 0.09669 0.09731 0.10502 Eigenvalues --- 0.11145 0.11508 0.11644 0.12235 0.12723 Eigenvalues --- 0.13028 0.13146 0.13777 0.14115 0.14717 Eigenvalues --- 0.14822 0.15069 0.15496 0.15713 0.15742 Eigenvalues --- 0.15865 0.15913 0.15926 0.15953 0.15961 Eigenvalues --- 0.15975 0.15989 0.15994 0.15996 0.15998 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16013 Eigenvalues --- 0.16023 0.16038 0.16044 0.16064 0.16076 Eigenvalues --- 0.16100 0.16124 0.16165 0.16216 0.16493 Eigenvalues --- 0.16808 0.17079 0.17499 0.17928 0.18257 Eigenvalues --- 0.18556 0.19231 0.19782 0.19927 0.20893 Eigenvalues --- 0.21146 0.21965 0.22072 0.22214 0.22459 Eigenvalues --- 0.22824 0.22934 0.23231 0.23371 0.23509 Eigenvalues --- 0.23716 0.23907 0.24044 0.24619 0.24887 Eigenvalues --- 0.24959 0.24979 0.25032 0.25052 0.25160 Eigenvalues --- 0.25286 0.25337 0.25473 0.25610 0.25802 Eigenvalues --- 0.25836 0.26205 0.27078 0.28676 0.28862 Eigenvalues --- 0.29121 0.29360 0.29436 0.29808 0.30116 Eigenvalues --- 0.30881 0.31282 0.31483 0.31544 0.31556 Eigenvalues --- 0.31593 0.32034 0.32884 0.33300 0.33434 Eigenvalues --- 0.33687 0.34664 0.34707 0.34777 0.34795 Eigenvalues --- 0.34809 0.34812 0.34813 0.34814 0.34815 Eigenvalues --- 0.34821 0.34829 0.34851 0.35205 0.35705 Eigenvalues --- 0.35713 0.35902 0.35977 0.35990 0.36026 Eigenvalues --- 0.36047 0.36058 0.36092 0.36106 0.36114 Eigenvalues --- 0.36118 0.36145 0.36212 0.36425 0.36589 Eigenvalues --- 0.36738 0.38554 0.40934 0.43584 0.43913 Eigenvalues --- 0.45018 0.45751 0.45967 0.45970 0.45976 Eigenvalues --- 0.45999 0.46018 0.46050 0.46308 0.47370 Eigenvalues --- 0.48139 0.48565 0.51217 0.51270 0.51346 Eigenvalues --- 0.51451 0.51492 0.52587 0.53501 0.54072 Eigenvalues --- 0.54335 0.54709 0.54885 0.55212 0.56117 Eigenvalues --- 0.56358 0.57602 0.57724 0.58398 0.61807 Eigenvalues --- 0.73363 0.91427 0.91494 0.91927 0.93497 Eigenvalues --- 0.95456 0.97377 0.97913 1.02791 1.36533 Eigenvalues --- 1.55634 2.71049 Eigenvalue 1 is 5.32D-05 Eigenvector: D207 D40 D206 D205 D210 1 0.22939 0.22632 0.22622 0.22571 0.22168 D41 D209 D208 D39 D195 1 0.22103 0.21850 0.21799 0.21405 0.18506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.95774469D-04. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-03 Rises=T DC= 4.88D-05 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2352159431D-01 NUsed= 9 OKEnD=T EnDIS=T InvSVX: RCond= 3.61D-05 Info= 0 Equed=N FErr= 2.95D-12 BErr= 6.49D-17 EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68926046 -3298.68917303 -3298.68930297 -3298.68933510 -3298.68934370 Energies = -3298.68941456 -3298.68943765 -3298.68944618 -3298.68939738 Point number 2 has energy -0.3298689173D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68926046 -3298.68930297 -3298.68933510 -3298.68934370 -3298.68941456 Energies = -3298.68943765 -3298.68944618 -3298.68939738 Point number 1 has energy -0.3298689260D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68930297 -3298.68933510 -3298.68934370 -3298.68941456 -3298.68943765 Energies = -3298.68944618 -3298.68939738 Point number 1 has energy -0.3298689303D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68933510 -3298.68934370 -3298.68941456 -3298.68943765 -3298.68944618 Energies = -3298.68939738 Point number 1 has energy -0.3298689335D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68934370 -3298.68941456 -3298.68943765 -3298.68944618 -3298.68939738 Point number 1 has energy -0.3298689344D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68941456 -3298.68943765 -3298.68944618 -3298.68939738 Point number 1 has energy -0.3298689415D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68943765 -3298.68944618 -3298.68939738 Point number 1 has energy -0.3298689438D+04 and has been removed IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.21785 0.78215 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.14482515 RMS(Int)= 0.00302079 Iteration 2 RMS(Cart)= 0.00841511 RMS(Int)= 0.00013203 Iteration 3 RMS(Cart)= 0.00002163 RMS(Int)= 0.00013169 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013169 ITry= 1 IFail=0 DXMaxC= 8.28D-01 DCOld= 1.00D+10 DXMaxT= 1.71D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75629 -0.00022 -0.00025 -0.00059 -0.00084 2.75545 R2 1.91187 -0.00016 -0.00009 -0.00011 -0.00020 1.91167 R3 2.57506 -0.00011 -0.00026 -0.00301 -0.00327 2.57179 R4 2.89538 -0.00018 -0.00017 -0.00024 -0.00040 2.89498 R5 2.91822 0.00077 0.00053 0.00330 0.00383 2.92205 R6 2.06436 -0.00009 0.00004 0.00101 0.00104 2.06540 R7 2.35257 -0.00014 0.00032 -0.00014 0.00017 2.35274 R8 2.52956 0.00016 -0.00004 0.00252 0.00248 2.53204 R9 3.50003 -0.00014 -0.00013 -0.00313 -0.00326 3.49676 R10 2.06671 -0.00001 0.00000 -0.00038 -0.00038 2.06632 R11 2.06593 0.00005 -0.00006 0.00062 0.00056 2.06649 R12 4.41457 0.00077 0.00261 -0.00617 -0.00356 4.41101 R13 2.76193 0.00029 -0.00041 0.00488 0.00448 2.76641 R14 1.92299 -0.00017 -0.00010 -0.00247 -0.00257 1.92042 R15 2.57053 0.00019 0.00019 0.00170 0.00189 2.57243 R16 2.91728 0.00031 0.00027 0.00239 0.00266 2.91994 R17 2.91255 -0.00010 0.00066 -0.00840 -0.00774 2.90481 R18 2.06011 0.00015 0.00012 0.00067 0.00079 2.06090 R19 2.32702 0.00054 0.00006 -0.00057 -0.00052 2.32650 R20 2.56287 -0.00006 0.00005 0.00242 0.00247 2.56534 R21 3.50042 -0.00093 -0.00063 -0.00661 -0.00724 3.49318 R22 2.06883 0.00008 0.00001 0.00030 0.00031 2.06914 R23 2.06292 0.00007 0.00017 -0.00001 0.00016 2.06309 R24 4.40173 0.00073 -0.00050 0.01656 0.01606 4.41778 R25 2.74906 -0.00005 0.00000 0.00073 0.00073 2.74979 R26 1.91192 -0.00005 -0.00002 0.00001 -0.00001 1.91190 R27 2.58646 0.00023 0.00014 -0.00039 -0.00025 2.58621 R28 2.91145 0.00010 0.00006 0.00012 0.00018 2.91162 R29 2.93546 0.00010 0.00019 -0.00057 -0.00038 2.93509 R30 2.06766 0.00009 0.00014 0.00003 0.00017 2.06782 R31 2.33739 0.00046 0.00024 -0.00051 -0.00027 2.33712 R32 2.54035 0.00000 -0.00013 0.00139 0.00126 2.54160 R33 2.82429 -0.00015 -0.00028 -0.00083 -0.00111 2.82318 R34 2.07369 -0.00003 0.00001 -0.00040 -0.00039 2.07329 R35 2.06896 0.00013 0.00016 -0.00020 -0.00004 2.06892 R36 2.61867 -0.00032 -0.00043 -0.00081 -0.00124 2.61743 R37 2.59143 0.00023 0.00022 0.00114 0.00135 2.59278 R38 2.55337 -0.00038 -0.00016 -0.00220 -0.00235 2.55101 R39 1.91343 -0.00016 -0.00009 -0.00036 -0.00045 1.91298 R40 2.61242 0.00018 -0.00004 0.00088 0.00084 2.61326 R41 2.04118 0.00001 -0.00002 0.00011 0.00009 2.04127 R42 2.50519 -0.00001 0.00007 -0.00012 -0.00006 2.50514 R43 2.04032 0.00001 -0.00001 0.00005 0.00004 2.04036 R44 4.01322 -0.00023 0.00132 -0.00958 -0.00826 4.00496 R45 2.74371 0.00009 -0.00004 -0.00127 -0.00131 2.74240 R46 1.92906 -0.00009 -0.00029 -0.00069 -0.00098 1.92808 R47 2.58884 -0.00030 -0.00004 -0.00205 -0.00209 2.58675 R48 2.91787 -0.00013 -0.00014 -0.00014 -0.00028 2.91760 R49 2.92961 0.00007 0.00011 0.00275 0.00286 2.93246 R50 2.06910 0.00006 0.00011 -0.00044 -0.00033 2.06877 R51 2.32807 0.00013 0.00004 -0.00007 -0.00003 2.32805 R52 2.55061 -0.00001 -0.00006 -0.00013 -0.00019 2.55042 R53 2.82351 -0.00013 0.00024 0.00014 0.00039 2.82389 R54 2.07086 0.00003 0.00014 -0.00024 -0.00010 2.07076 R55 2.06639 0.00003 -0.00008 0.00043 0.00035 2.06674 R56 2.61842 -0.00003 -0.00006 -0.00101 -0.00108 2.61734 R57 2.59226 -0.00037 0.00015 -0.00167 -0.00151 2.59075 R58 2.55436 0.00016 -0.00014 0.00107 0.00093 2.55529 R59 1.91266 0.00001 -0.00000 0.00008 0.00008 1.91274 R60 2.61222 -0.00009 -0.00014 0.00051 0.00038 2.61260 R61 2.03920 0.00003 0.00009 -0.00019 -0.00010 2.03910 R62 2.50684 0.00007 0.00020 0.00065 0.00085 2.50769 R63 2.04009 -0.00002 -0.00001 -0.00015 -0.00016 2.03993 R64 4.01894 -0.00003 -0.00210 -0.01772 -0.01982 3.99912 R65 2.32975 -0.00002 0.00002 0.00092 0.00094 2.33070 R66 2.86974 0.00002 0.00012 0.00063 0.00075 2.87050 R67 2.06751 0.00003 -0.00016 0.00033 0.00017 2.06768 R68 2.06566 0.00004 0.00010 -0.00002 0.00007 2.06573 R69 2.06987 -0.00007 0.00011 -0.00030 -0.00020 2.06967 R70 1.90858 0.00010 0.00007 0.00046 0.00053 1.90911 R71 1.91408 -0.00001 0.00002 -0.00010 -0.00007 1.91401 R72 2.33281 -0.00028 -0.00015 -0.00076 -0.00090 2.33191 R73 2.87388 -0.00002 -0.00011 -0.00023 -0.00035 2.87353 R74 2.06901 0.00000 -0.00015 -0.00017 -0.00032 2.06868 R75 2.06616 0.00006 0.00003 0.00036 0.00039 2.06655 R76 2.06903 -0.00002 0.00014 -0.00006 0.00008 2.06911 R77 1.92297 -0.00007 -0.00011 -0.00018 -0.00029 1.92268 R78 1.91176 0.00001 -0.00013 0.00044 0.00031 1.91207 R79 2.32543 -0.00007 -0.00003 0.00026 0.00023 2.32566 R80 2.86491 0.00004 0.00004 0.00038 0.00042 2.86533 R81 2.06670 -0.00001 -0.00007 0.00011 0.00004 2.06675 R82 2.06543 0.00002 0.00004 0.00005 0.00009 2.06552 R83 2.07026 -0.00004 0.00001 -0.00010 -0.00009 2.07017 R84 1.90995 0.00002 0.00001 -0.00013 -0.00012 1.90983 R85 1.91154 -0.00002 -0.00004 0.00013 0.00009 1.91162 R86 2.32942 -0.00033 -0.00011 0.00034 0.00023 2.32965 R87 2.86910 0.00003 0.00004 0.00105 0.00109 2.87019 R88 2.07160 0.00004 0.00008 0.00016 0.00023 2.07184 R89 2.06384 0.00001 0.00004 0.00025 0.00029 2.06413 R90 2.06685 -0.00001 -0.00006 -0.00011 -0.00017 2.06669 R91 1.90780 0.00009 0.00004 0.00019 0.00023 1.90804 R92 1.91022 -0.00002 0.00001 -0.00006 -0.00005 1.91018 A1 2.04307 0.00012 -0.00022 -0.00463 -0.00497 2.03810 A2 2.13971 0.00012 0.00074 -0.00220 -0.00158 2.13813 A3 2.09916 -0.00025 -0.00056 0.00554 0.00485 2.10401 A4 1.86967 -0.00039 -0.00087 0.00121 0.00030 1.86998 A5 1.93858 -0.00010 0.00040 -0.00562 -0.00523 1.93334 A6 1.86725 0.00012 0.00029 0.00542 0.00571 1.87296 A7 1.94667 0.00100 -0.00029 -0.00460 -0.00491 1.94176 A8 1.93503 -0.00027 0.00065 -0.00148 -0.00082 1.93421 A9 1.90504 -0.00040 -0.00014 0.00530 0.00516 1.91020 A10 2.09570 0.00034 -0.00069 0.00229 0.00159 2.09729 A11 2.04768 -0.00022 0.00028 -0.00302 -0.00276 2.04493 A12 2.13954 -0.00013 0.00039 0.00093 0.00131 2.14085 A13 1.96079 0.00026 0.00175 0.01527 0.01703 1.97781 A14 1.86948 -0.00084 -0.00040 -0.00187 -0.00231 1.86717 A15 1.90567 0.00062 -0.00048 -0.01221 -0.01268 1.89299 A16 1.91281 0.00003 -0.00075 -0.00104 -0.00182 1.91099 A17 1.92922 -0.00018 -0.00007 -0.00227 -0.00228 1.92694 A18 1.88339 0.00009 -0.00013 0.00167 0.00150 1.88489 A19 1.84153 0.00278 -0.00373 -0.01439 -0.01812 1.82341 A20 2.04411 -0.00005 0.00025 0.00477 0.00353 2.04764 A21 2.15023 0.00011 -0.00015 0.00181 0.00019 2.15042 A22 2.08865 -0.00006 -0.00024 -0.00462 -0.00633 2.08232 A23 1.94051 0.00081 0.00124 0.00719 0.00843 1.94894 A24 1.90052 0.00026 0.00022 0.00100 0.00125 1.90177 A25 1.86079 -0.00010 0.00009 0.00558 0.00566 1.86645 A26 1.99199 -0.00090 -0.00168 -0.01117 -0.01286 1.97914 A27 1.83962 -0.00014 0.00026 -0.00127 -0.00107 1.83855 A28 1.92548 0.00011 -0.00004 -0.00030 -0.00038 1.92510 A29 2.11225 0.00016 0.00120 0.00547 0.00662 2.11886 A30 2.02585 0.00023 -0.00125 -0.00338 -0.00468 2.02116 A31 2.14509 -0.00039 0.00005 -0.00202 -0.00202 2.14307 A32 1.99923 -0.00339 -0.00106 -0.02373 -0.02478 1.97445 A33 1.87053 0.00067 0.00073 0.00621 0.00696 1.87749 A34 1.91388 0.00100 -0.00063 0.00444 0.00379 1.91767 A35 1.90538 0.00136 0.00029 0.00832 0.00861 1.91400 A36 1.89771 0.00082 0.00074 0.00614 0.00684 1.90455 A37 1.87309 -0.00030 -0.00002 -0.00011 -0.00018 1.87291 A38 1.76656 0.00311 0.00341 0.01758 0.02100 1.78755 A39 2.07291 0.00006 -0.00012 -0.00057 -0.00070 2.07221 A40 2.10466 -0.00015 -0.00022 0.00016 -0.00008 2.10459 A41 2.08240 0.00008 0.00018 -0.00171 -0.00155 2.08086 A42 1.96811 0.00006 -0.00033 0.00877 0.00845 1.97656 A43 1.89710 0.00006 0.00002 0.00085 0.00088 1.89798 A44 1.90494 -0.00017 -0.00039 -0.00356 -0.00395 1.90099 A45 1.94460 -0.00007 0.00099 -0.00509 -0.00411 1.94049 A46 1.83212 0.00008 0.00008 -0.00047 -0.00040 1.83173 A47 1.91569 0.00004 -0.00041 -0.00077 -0.00119 1.91450 A48 2.09052 0.00019 0.00048 -0.00116 -0.00072 2.08980 A49 2.03279 -0.00012 -0.00030 0.00181 0.00148 2.03427 A50 2.15834 -0.00007 -0.00013 0.00012 -0.00005 2.15829 A51 2.00331 0.00021 -0.00042 -0.00272 -0.00314 2.00017 A52 1.87336 -0.00006 -0.00067 0.00220 0.00152 1.87488 A53 1.90557 -0.00007 0.00048 0.00206 0.00255 1.90811 A54 1.92184 -0.00011 0.00079 -0.00372 -0.00292 1.91892 A55 1.88712 -0.00002 -0.00010 0.00122 0.00112 1.88824 A56 1.86821 0.00005 -0.00007 0.00123 0.00116 1.86937 A57 2.16495 -0.00028 -0.00017 -0.00704 -0.00721 2.15775 A58 2.28931 0.00022 0.00008 0.00584 0.00593 2.29523 A59 1.82888 0.00006 0.00006 0.00121 0.00127 1.83015 A60 1.89562 0.00015 0.00018 -0.00025 -0.00007 1.89555 A61 2.20576 -0.00009 -0.00065 0.00103 0.00038 2.20614 A62 2.18167 -0.00007 0.00049 -0.00075 -0.00026 2.18142 A63 1.91910 -0.00025 -0.00020 -0.00202 -0.00225 1.91686 A64 2.24554 0.00006 -0.00015 0.00208 0.00193 2.24748 A65 2.11854 0.00019 0.00035 -0.00005 0.00030 2.11884 A66 1.92565 0.00004 -0.00013 0.00073 0.00058 1.92623 A67 2.16239 -0.00008 0.00020 0.00063 0.00082 2.16321 A68 2.19510 0.00004 -0.00006 -0.00146 -0.00154 2.19356 A69 1.85546 0.00000 0.00009 0.00039 0.00049 1.85595 A70 2.19250 0.00076 0.00354 0.01552 0.01907 2.21157 A71 2.21260 -0.00074 -0.00224 -0.01685 -0.01908 2.19353 A72 2.06432 0.00031 0.00015 0.00016 0.00014 2.06446 A73 2.12114 -0.00030 0.00006 0.00406 0.00396 2.12510 A74 2.06433 -0.00001 -0.00083 0.00445 0.00346 2.06779 A75 1.99818 -0.00006 -0.00022 -0.00415 -0.00437 1.99381 A76 1.95079 0.00016 0.00037 0.00233 0.00269 1.95348 A77 1.85608 -0.00007 -0.00043 0.00382 0.00338 1.85946 A78 1.90029 -0.00006 0.00022 -0.00076 -0.00054 1.89974 A79 1.84355 0.00003 0.00016 -0.00239 -0.00222 1.84133 A80 1.91006 0.00000 -0.00013 0.00121 0.00107 1.91112 A81 2.09911 -0.00009 0.00000 -0.00146 -0.00147 2.09764 A82 2.02586 -0.00014 -0.00006 -0.00076 -0.00084 2.02502 A83 2.15816 0.00023 0.00006 0.00230 0.00236 2.16052 A84 1.98912 -0.00006 -0.00010 0.00250 0.00239 1.99151 A85 1.89986 0.00000 -0.00049 -0.00071 -0.00120 1.89866 A86 1.87646 0.00004 -0.00009 0.00144 0.00135 1.87782 A87 1.88862 0.00003 0.00136 -0.00119 0.00017 1.88879 A88 1.94028 0.00002 -0.00014 -0.00323 -0.00338 1.93690 A89 1.86537 -0.00004 -0.00059 0.00117 0.00058 1.86595 A90 2.16884 0.00029 -0.00021 0.00468 0.00446 2.17330 A91 2.28550 -0.00029 0.00031 -0.00415 -0.00385 2.28165 A92 1.82846 -0.00001 -0.00011 -0.00033 -0.00045 1.82800 A93 1.89582 0.00006 0.00031 0.00120 0.00149 1.89731 A94 2.20226 -0.00008 -0.00005 -0.00211 -0.00216 2.20010 A95 2.18503 0.00002 -0.00025 0.00097 0.00072 2.18575 A96 1.92023 0.00012 -0.00009 0.00072 0.00064 1.92087 A97 2.23404 -0.00004 0.00038 -0.00130 -0.00092 2.23312 A98 2.12865 -0.00008 -0.00022 0.00057 0.00034 2.12899 A99 1.92578 -0.00021 -0.00033 -0.00155 -0.00188 1.92390 A100 2.15922 0.00012 0.00002 0.00054 0.00055 2.15977 A101 2.19818 0.00009 0.00031 0.00100 0.00130 2.19948 A102 1.85448 0.00004 0.00023 -0.00002 0.00019 1.85468 A103 2.22354 -0.00051 0.00047 -0.01423 -0.01381 2.20973 A104 2.20446 0.00047 -0.00050 0.01460 0.01407 2.21854 A105 2.14552 0.00177 0.00523 -0.03056 -0.02548 2.12004 A106 1.95366 -0.00063 0.00010 0.00510 0.00504 1.95870 A107 1.80986 -0.00035 0.00085 0.00470 0.00570 1.81556 A108 1.90212 -0.00086 -0.01197 0.00780 -0.00428 1.89784 A109 1.90772 -0.00046 0.00610 0.02896 0.03520 1.94292 A110 1.68504 0.00020 -0.00010 -0.00948 -0.00957 1.67546 A111 2.13663 0.00007 0.00017 -0.00210 -0.00194 2.13470 A112 2.01771 -0.00009 -0.00030 0.00295 0.00265 2.02036 A113 2.12884 0.00002 0.00013 -0.00084 -0.00071 2.12813 A114 1.89919 0.00001 0.00016 0.00047 0.00064 1.89983 A115 1.98368 -0.00009 -0.00034 0.00117 0.00083 1.98451 A116 1.89941 0.00007 0.00022 -0.00190 -0.00169 1.89773 A117 1.90464 -0.00000 0.00027 -0.00074 -0.00047 1.90416 A118 1.87566 -0.00001 0.00016 -0.00073 -0.00058 1.87508 A119 1.89832 0.00003 -0.00044 0.00162 0.00119 1.89951 A120 2.12592 0.00002 -0.00035 -0.00213 -0.00277 2.12315 A121 2.08774 -0.00004 -0.00008 -0.00298 -0.00335 2.08438 A122 2.06064 0.00001 0.00014 -0.00018 -0.00034 2.06030 A123 2.15303 -0.00006 -0.00004 -0.00266 -0.00273 2.15030 A124 2.00948 0.00013 0.00020 0.00047 0.00065 2.01014 A125 2.12067 -0.00007 -0.00016 0.00218 0.00200 2.12267 A126 1.90100 -0.00004 -0.00011 0.00173 0.00162 1.90261 A127 1.98107 0.00008 0.00025 0.00066 0.00090 1.98197 A128 1.90166 -0.00004 -0.00020 -0.00149 -0.00169 1.89997 A129 1.90101 -0.00001 0.00036 0.00025 0.00061 1.90163 A130 1.87441 0.00001 -0.00005 -0.00006 -0.00011 1.87430 A131 1.90180 0.00001 -0.00026 -0.00111 -0.00138 1.90042 A132 2.14249 -0.00015 0.00009 0.00060 0.00068 2.14317 A133 2.05766 0.00006 0.00151 -0.00306 -0.00155 2.05611 A134 2.06430 0.00008 0.00095 -0.00359 -0.00266 2.06164 A135 2.11468 -0.00004 -0.00007 0.00026 0.00019 2.11487 A136 2.02619 0.00008 0.00027 0.00093 0.00120 2.02739 A137 2.14231 -0.00004 -0.00020 -0.00119 -0.00139 2.14092 A138 1.90161 -0.00006 -0.00019 0.00166 0.00147 1.90308 A139 1.98002 -0.00003 0.00003 0.00130 0.00133 1.98135 A140 1.89880 0.00008 0.00012 -0.00272 -0.00260 1.89620 A141 1.90631 0.00000 0.00007 -0.00039 -0.00033 1.90599 A142 1.87675 0.00003 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-0.00223 D201 2.12411 -0.00000 -0.01608 0.00985 -0.00624 2.11787 D202 1.02315 0.00001 -0.01523 0.02090 0.00567 1.02882 D203 -3.13903 0.00002 -0.01468 0.02290 0.00823 -3.13081 D204 -1.01655 0.00005 -0.01500 0.02084 0.00585 -1.01070 D205 -2.28459 -0.00001 -0.01133 0.08992 0.07858 -2.20601 D206 -0.15706 -0.00007 -0.01136 0.09149 0.08014 -0.07693 D207 1.95736 -0.00006 -0.01147 0.09074 0.07927 2.03663 D208 0.85396 0.00008 -0.01015 0.08800 0.07785 0.93182 D209 2.98149 0.00002 -0.01018 0.08958 0.07941 3.06090 D210 -1.18727 0.00003 -0.01029 0.08882 0.07854 -1.10873 D211 -1.84330 -0.00004 0.00426 -0.03684 -0.03258 -1.87588 D212 0.26857 0.00001 0.00431 -0.03768 -0.03338 0.23519 D213 2.40056 0.00000 0.00450 -0.03567 -0.03117 2.36939 D214 1.26780 -0.00005 0.00337 -0.03565 -0.03228 1.23552 D215 -2.90351 0.00000 0.00342 -0.03650 -0.03308 -2.93659 D216 -0.77152 -0.00001 0.00361 -0.03448 -0.03087 -0.80239 Item Value Threshold Converged? Maximum Force 0.003391 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.827820 0.001800 NO RMS Displacement 0.147129 0.001200 NO Predicted change in Energy=-2.454258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:16:06 2025, MaxMem= 4026531840 cpu: 3.3 elap: 0.3 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.102946 4.967937 -0.738074 2 6 0 1.858800 5.057577 -1.493175 3 6 0 1.459538 6.536089 -1.531717 4 8 0 1.406420 7.197454 -0.478225 5 6 0 0.755457 4.195935 -0.836514 6 16 0 -0.792805 4.095448 -1.844877 7 1 0 3.193304 5.576113 0.065244 8 1 0 2.061670 4.683557 -2.499913 9 1 0 1.170177 3.192923 -0.703808 10 1 0 0.539442 4.605980 0.153957 11 7 0 -0.537835 9.074817 0.794840 12 6 0 -1.429214 8.097529 1.422065 13 6 0 -0.725423 7.336517 2.567959 14 8 0 -1.204442 7.297781 3.701418 15 6 0 -2.000074 7.172438 0.335240 16 16 0 -3.107478 5.855573 1.010899 17 1 0 0.180892 8.717806 0.171364 18 1 0 -2.231951 8.660336 1.899800 19 1 0 -2.557889 7.796587 -0.370576 20 1 0 -1.184621 6.704147 -0.219405 21 7 0 -2.834516 -3.546212 2.100955 22 6 0 -3.203949 -2.164058 1.835313 23 6 0 -4.012792 -1.989778 0.535562 24 8 0 -4.814964 -1.054064 0.433030 25 6 0 -1.914825 -1.297976 1.814495 26 6 0 -2.154523 0.171086 1.686717 27 7 0 -2.748204 0.940177 2.673886 28 6 0 -1.893751 1.049494 0.665493 29 6 0 -2.835023 2.213482 2.234011 30 7 0 -2.318686 2.317518 1.017479 31 1 0 -1.853125 -3.783364 2.166091 32 1 0 -3.869521 -1.815537 2.630873 33 1 0 -1.362919 -1.508115 2.739133 34 1 0 -1.279211 -1.614291 0.981079 35 1 0 -3.058564 0.617273 3.581727 36 1 0 -1.428167 0.856977 -0.290008 37 1 0 -3.251502 3.024207 2.812846 38 7 0 -7.355414 0.153857 -0.437717 39 6 0 -7.696736 0.365038 -1.832323 40 6 0 -8.515108 -0.781071 -2.465103 41 8 0 -8.797352 -0.752093 -3.663934 42 6 0 -6.439156 0.623601 -2.703932 43 6 0 -5.643121 1.817812 -2.287713 44 7 0 -5.925824 3.120043 -2.665333 45 6 0 -4.544817 1.921356 -1.473739 46 6 0 -5.022770 3.944687 -2.088352 47 7 0 -4.163439 3.245202 -1.358123 48 1 0 -6.507211 -0.370403 -0.221598 49 1 0 -8.349969 1.242967 -1.863801 50 1 0 -5.788169 -0.256455 -2.653988 51 1 0 -6.769967 0.716092 -3.742262 52 1 0 -6.677742 3.413315 -3.276162 53 1 0 -4.025294 1.129649 -0.956403 54 1 0 -5.016699 5.015694 -2.223223 55 30 0 -2.510481 3.991727 -0.267748 56 6 0 4.067011 4.050645 -1.023180 57 8 0 3.967812 3.261289 -1.965640 58 6 0 5.279925 4.061838 -0.108808 59 1 0 6.180043 4.192280 -0.717063 60 1 0 5.247626 4.843659 0.654518 61 1 0 5.356483 3.087691 0.385853 62 7 0 1.196551 7.067615 -2.733234 63 1 0 1.167681 6.500609 -3.568872 64 1 0 0.859586 8.020918 -2.792687 65 6 0 -0.572246 10.405593 1.079281 66 8 0 -1.377799 10.907428 1.867938 67 6 0 0.450466 11.252109 0.337852 68 1 0 1.079039 11.772441 1.067592 69 1 0 1.090753 10.674584 -0.334749 70 1 0 -0.076713 12.015698 -0.243417 71 7 0 0.431852 6.708747 2.237083 72 1 0 0.886300 6.830332 1.334932 73 1 0 0.956284 6.263714 2.979175 74 6 0 -3.769581 -4.445470 2.536785 75 8 0 -4.963769 -4.151397 2.581813 76 6 0 -3.246049 -5.807488 2.948961 77 1 0 -3.793493 -6.580515 2.402282 78 1 0 -2.174523 -5.934117 2.774305 79 1 0 -3.448098 -5.952151 4.015891 80 7 0 -3.754338 -2.862073 -0.455003 81 1 0 -3.162140 -3.666842 -0.303239 82 1 0 -4.270989 -2.801431 -1.322588 83 6 0 -7.959735 0.860433 0.566916 84 8 0 -8.901534 1.629683 0.364286 85 6 0 -7.416061 0.600637 1.961114 86 1 0 -8.149377 0.011999 2.524833 87 1 0 -6.465068 0.063376 1.953322 88 1 0 -7.298815 1.557645 2.477301 89 7 0 -8.884321 -1.775712 -1.630923 90 1 0 -8.615625 -1.771002 -0.657653 91 1 0 -9.429533 -2.548030 -1.988734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0689151 0.0268041 0.0235372 Leave Link 202 at Sun Jan 5 01:16:06 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7569.2260575408 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6789 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.11D-11 GePol: Maximum weight of points = 0.20650 GePol: Number of points with low weight = 459 GePol: Fraction of low-weight points (<1% of avg) = 6.76% GePol: Cavity surface area = 864.609 Ang**2 GePol: Cavity volume = 972.799 Ang**3 Leave Link 301 at Sun Jan 5 01:16:06 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26927 LenP2D= 82608. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 783 783 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:16:07 2025, MaxMem= 4026531840 cpu: 21.6 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:16:07 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.012364 0.012108 -0.057898 Rot= 0.999999 -0.000675 -0.001163 -0.000384 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39260661414 Leave Link 401 at Sun Jan 5 01:16:10 2025, MaxMem= 4026531840 cpu: 67.5 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138271563. Iteration 1 A*A^-1 deviation from unit magnitude is 1.80D-14 for 834. Iteration 1 A*A^-1 deviation from orthogonality is 7.32D-15 for 6217 559. Iteration 1 A^-1*A deviation from unit magnitude is 1.53D-14 for 834. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-14 for 3490 3460. E= -3298.62629249947 DIIS: error= 4.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.62629249947 IErMin= 1 ErrMin= 4.64D-03 ErrMax= 4.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-02 BMatP= 3.41D-02 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.64D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.760 Goal= None Shift= 0.000 GapD= 0.760 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.73D-04 MaxDP=3.25D-02 OVMax= 3.72D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.73D-04 CP: 9.99D-01 E= -3298.68805683805 Delta-E= -0.061764338570 Rises=F Damp=F DIIS: error= 7.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68805683805 IErMin= 2 ErrMin= 7.09D-04 ErrMax= 7.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-04 BMatP= 3.41D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03 Coeff-Com: -0.691D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.686D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.62D-05 MaxDP=3.31D-03 DE=-6.18D-02 OVMax= 9.33D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.48D-05 CP: 9.99D-01 1.09D+00 E= -3298.68865609989 Delta-E= -0.000599261844 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68865609989 IErMin= 3 ErrMin= 4.36D-04 ErrMax= 4.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 4.42D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03 Coeff-Com: -0.398D-01 0.529D+00 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.396D-01 0.527D+00 0.513D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=2.41D-03 DE=-5.99D-04 OVMax= 3.28D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.90D-05 CP: 9.99D-01 1.10D+00 6.67D-01 E= -3298.68886239200 Delta-E= -0.000206292107 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68886239200 IErMin= 4 ErrMin= 1.67D-04 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-05 BMatP= 2.84D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.111D-01 0.135D+00 0.306D+00 0.570D+00 Coeff-En: 0.000D+00 0.000D+00 0.137D+00 0.863D+00 Coeff: -0.111D-01 0.135D+00 0.306D+00 0.571D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.37D-06 MaxDP=9.34D-04 DE=-2.06D-04 OVMax= 1.42D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.16D-06 CP: 9.99D-01 1.10D+00 7.58D-01 7.02D-01 E= -3298.68890103902 Delta-E= -0.000038647022 Rises=F Damp=F DIIS: error= 6.82D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68890103902 IErMin= 5 ErrMin= 6.82D-05 ErrMax= 6.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-06 BMatP= 5.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-02 0.233D-01 0.125D+00 0.330D+00 0.524D+00 Coeff: -0.239D-02 0.233D-01 0.125D+00 0.330D+00 0.524D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=3.52D-04 DE=-3.86D-05 OVMax= 4.62D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 9.99D-01 1.10D+00 7.70D-01 7.70D-01 6.59D-01 E= -3298.68890562125 Delta-E= -0.000004582236 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68890562125 IErMin= 6 ErrMin= 2.47D-05 ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-07 BMatP= 5.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D-03-0.132D-01 0.873D-02 0.689D-01 0.274D+00 0.660D+00 Coeff: 0.685D-03-0.132D-01 0.873D-02 0.689D-01 0.274D+00 0.660D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=8.67D-05 DE=-4.58D-06 OVMax= 1.84D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.92D-07 CP: 9.99D-01 1.10D+00 7.79D-01 7.80D-01 7.22D-01 CP: 7.61D-01 E= -3298.68890610800 Delta-E= -0.000000486745 Rises=F Damp=F DIIS: error= 6.40D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68890610800 IErMin= 7 ErrMin= 6.40D-06 ErrMax= 6.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-08 BMatP= 5.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-03-0.825D-02-0.356D-02 0.147D-01 0.108D+00 0.340D+00 Coeff-Com: 0.548D+00 Coeff: 0.499D-03-0.825D-02-0.356D-02 0.147D-01 0.108D+00 0.340D+00 Coeff: 0.548D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=4.76D-05 DE=-4.87D-07 OVMax= 5.10D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 9.99D-01 1.10D+00 7.79D-01 7.85D-01 7.40D-01 CP: 7.98D-01 7.33D-01 E= -3298.68890615652 Delta-E= -0.000000048525 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68890615652 IErMin= 8 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 4.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.169D-02-0.272D-02-0.274D-02 0.984D-02 0.561D-01 Coeff-Com: 0.227D+00 0.714D+00 Coeff: 0.122D-03-0.169D-02-0.272D-02-0.274D-02 0.984D-02 0.561D-01 Coeff: 0.227D+00 0.714D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=1.29D-05 DE=-4.85D-08 OVMax= 2.37D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.51D-08 CP: 9.99D-01 1.10D+00 7.79D-01 7.86D-01 7.44D-01 CP: 8.14D-01 8.14D-01 8.71D-01 E= -3298.68890615860 Delta-E= -0.000000002074 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68890615860 IErMin= 9 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 3.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-04 0.547D-04-0.137D-02-0.407D-02-0.909D-02-0.112D-01 Coeff-Com: 0.749D-01 0.480D+00 0.471D+00 Coeff: 0.110D-04 0.547D-04-0.137D-02-0.407D-02-0.909D-02-0.112D-01 Coeff: 0.749D-01 0.480D+00 0.471D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.29D-08 MaxDP=5.14D-06 DE=-2.07D-09 OVMax= 8.31D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.97D-08 CP: 9.99D-01 1.10D+00 7.80D-01 7.86D-01 7.44D-01 CP: 8.17D-01 8.27D-01 9.33D-01 5.54D-01 E= -3298.68890616024 Delta-E= -0.000000001641 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68890616024 IErMin=10 ErrMin= 3.31D-07 ErrMax= 3.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-11 BMatP= 1.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-05 0.211D-03-0.335D-03-0.157D-02-0.515D-02-0.110D-01 Coeff-Com: 0.107D-01 0.145D+00 0.225D+00 0.637D+00 Coeff: -0.792D-05 0.211D-03-0.335D-03-0.157D-02-0.515D-02-0.110D-01 Coeff: 0.107D-01 0.145D+00 0.225D+00 0.637D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=1.45D-06 DE=-1.64D-09 OVMax= 2.17D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.55D-09 CP: 9.99D-01 1.10D+00 7.80D-01 7.86D-01 7.44D-01 CP: 8.18D-01 8.32D-01 9.50D-01 5.99D-01 6.91D-01 E= -3298.68890616016 Delta-E= 0.000000000080 Rises=F Damp=F DIIS: error= 7.50D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3298.68890616024 IErMin=11 ErrMin= 7.50D-08 ErrMax= 7.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-12 BMatP= 6.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-05 0.109D-03-0.819D-04-0.551D-03-0.210D-02-0.502D-02 Coeff-Com: 0.207D-03 0.424D-01 0.871D-01 0.351D+00 0.527D+00 Coeff: -0.502D-05 0.109D-03-0.819D-04-0.551D-03-0.210D-02-0.502D-02 Coeff: 0.207D-03 0.424D-01 0.871D-01 0.351D+00 0.527D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.40D-09 MaxDP=4.81D-07 DE= 8.00D-11 OVMax= 8.08D-07 Error on total polarization charges = 0.01311 SCF Done: E(RB3LYP) = -3298.68890616 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0283 KE= 3.207794451020D+03 PE=-2.290725150514D+04 EE= 8.831542090420D+03 Leave Link 502 at Sun Jan 5 01:17:31 2025, MaxMem= 4026531840 cpu: 1821.8 elap: 80.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:17:31 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= 42778 NPrTT= 267116 LenC2= 26927 LenP2D= 82608. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 306 Leave Link 701 at Sun Jan 5 01:17:34 2025, MaxMem= 4026531840 cpu: 70.5 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:17:34 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:17:47 2025, MaxMem= 4026531840 cpu: 302.1 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.34723381D+00-9.16413552D+00-1.13837670D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001219244 0.000892028 -0.000193879 2 6 -0.000398401 0.000322028 -0.000491440 3 6 -0.000932485 -0.000471394 -0.000544717 4 8 0.000912131 0.000628088 -0.001622507 5 6 0.000449667 0.000260505 0.000733807 6 16 0.001100624 -0.000083844 -0.000413727 7 1 0.000585470 -0.000276756 0.000095514 8 1 0.000159388 -0.000144521 0.000678424 9 1 0.000077991 -0.000041551 0.000008778 10 1 -0.000221481 -0.000454088 0.000140827 11 7 -0.000520578 0.000432712 0.001351332 12 6 0.002346579 0.002171855 0.000765253 13 6 0.000525230 -0.001392159 -0.000453263 14 8 -0.000007285 0.001062477 0.000343410 15 6 -0.000504200 -0.000873607 -0.000320169 16 16 -0.001908190 -0.001986306 -0.001518224 17 1 0.000112345 -0.000858883 -0.000557729 18 1 0.000152059 0.000297537 -0.000221268 19 1 -0.000290588 -0.000126085 0.000186088 20 1 0.000072962 -0.000283069 0.000161029 21 7 0.000013941 0.000320263 -0.000669750 22 6 0.000806986 0.000222956 0.000123259 23 6 -0.000994515 -0.002240871 0.000199917 24 8 0.000619176 0.000726384 -0.000022429 25 6 0.000038894 0.000406049 -0.000335597 26 6 -0.000463793 -0.000246129 -0.000306747 27 7 -0.000035535 -0.000016069 -0.000180212 28 6 0.000993015 0.000253262 0.001146114 29 6 0.001171524 0.001219549 0.000504121 30 7 -0.000828227 -0.000449919 -0.000555982 31 1 -0.000061266 0.000025535 -0.000093714 32 1 -0.000188353 -0.000338417 0.000017574 33 1 -0.000003324 -0.000124257 0.000254155 34 1 0.000209429 -0.000170086 0.000031469 35 1 0.000123355 -0.000048112 -0.000040877 36 1 -0.000033423 -0.000158235 0.000089506 37 1 -0.000223374 -0.000092630 -0.000001398 38 7 0.000417763 0.000213950 0.000155840 39 6 -0.000521420 -0.000001579 -0.000337105 40 6 0.001553764 -0.000192720 -0.000385883 41 8 -0.000704616 -0.000053207 0.000067481 42 6 -0.000466564 0.000365001 0.000142635 43 6 0.000339114 -0.000442326 0.000111348 44 7 -0.000785508 0.000350915 0.000150927 45 6 0.000373848 -0.000045986 0.000019550 46 6 0.000301429 -0.000856652 -0.000643229 47 7 -0.001602259 0.000483193 0.000782423 48 1 0.000277239 0.000103750 -0.000062358 49 1 0.000193419 0.000314701 0.000390776 50 1 0.000093292 0.000025988 0.000082180 51 1 -0.000210509 -0.000296260 0.000107155 52 1 0.000078036 0.000176236 0.000056696 53 1 -0.000022868 0.000018969 -0.000025055 54 1 0.000036390 0.000017282 -0.000031733 55 30 0.000277545 0.001354676 -0.000159033 56 6 0.000816136 -0.000685928 -0.000582551 57 8 0.000202744 0.000010095 0.000327276 58 6 -0.000395453 -0.000341666 0.000170206 59 1 0.000096559 0.000107811 -0.000081707 60 1 -0.000032762 0.000130746 -0.000097340 61 1 0.000059031 0.000163124 -0.000049675 62 7 0.000033120 -0.000187863 0.000979838 63 1 0.000088181 0.000082509 -0.000041427 64 1 0.000140938 0.000167696 -0.000217606 65 6 -0.000680858 -0.000822321 -0.000277671 66 8 0.000092275 0.000390042 0.000191066 67 6 -0.000087976 0.000040736 -0.000254578 68 1 0.000036779 0.000007077 0.000119726 69 1 0.000008480 0.000005645 0.000180994 70 1 0.000039847 0.000031110 0.000054178 71 7 0.000117321 0.000747100 0.001275449 72 1 -0.000488101 -0.000686891 -0.000202421 73 1 -0.000220229 0.000013290 0.000036229 74 6 -0.000728084 -0.000186695 0.000033855 75 8 0.000212089 -0.000031006 0.000031708 76 6 0.000192044 0.000302270 0.000502007 77 1 -0.000076545 -0.000108528 -0.000150352 78 1 -0.000044135 0.000012711 -0.000229238 79 1 -0.000015686 -0.000055007 -0.000249734 80 7 0.000094747 0.000533606 0.000257362 81 1 0.000281659 0.000149619 0.000279184 82 1 -0.000061692 0.000234596 0.000076863 83 6 -0.000484393 -0.000060164 -0.000323260 84 8 0.000244355 0.000031102 0.000301298 85 6 -0.000266424 -0.000381597 -0.000133888 86 1 -0.000082095 0.000169155 -0.000131468 87 1 0.000185001 0.000312427 -0.000211766 88 1 0.000198494 0.000070880 0.000047352 89 7 -0.000511158 -0.000413202 -0.000194759 90 1 -0.000209345 0.000371838 -0.000085002 91 1 -0.000019463 -0.000024490 -0.000059712 ------------------------------------------------------------------- Cartesian Forces: Max 0.002346579 RMS 0.000542488 Leave Link 716 at Sun Jan 5 01:17:47 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 0.007485651 RMS 0.000844758 Search for a local minimum. Step number 81 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .84476D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 81 DE= 4.91D-04 DEPred=-2.45D-04 R=-2.00D+00 Trust test=-2.00D+00 RLast= 4.63D-01 DXMaxT set to 8.57D-02 ITU= -1 -1 1 1 1 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 ITU= 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00026 0.00086 0.00183 0.00211 0.00248 Eigenvalues --- 0.00316 0.00363 0.00410 0.00448 0.00488 Eigenvalues --- 0.00512 0.00541 0.00573 0.00618 0.00661 Eigenvalues --- 0.00686 0.00720 0.00857 0.00916 0.00941 Eigenvalues --- 0.01022 0.01219 0.01330 0.01345 0.01364 Eigenvalues --- 0.01456 0.01465 0.01488 0.01511 0.01586 Eigenvalues --- 0.01765 0.01796 0.01969 0.02005 0.02084 Eigenvalues --- 0.02100 0.02160 0.02186 0.02189 0.02232 Eigenvalues --- 0.02273 0.02322 0.02368 0.02395 0.02422 Eigenvalues --- 0.02455 0.02479 0.02518 0.02550 0.02568 Eigenvalues --- 0.02635 0.02736 0.02986 0.03035 0.03257 Eigenvalues --- 0.03420 0.03541 0.03633 0.03769 0.03995 Eigenvalues --- 0.04175 0.04200 0.04293 0.04741 0.04762 Eigenvalues --- 0.04832 0.05014 0.05084 0.05324 0.05401 Eigenvalues --- 0.05441 0.05597 0.05891 0.05990 0.06065 Eigenvalues --- 0.06086 0.06287 0.06403 0.06488 0.06607 Eigenvalues --- 0.06747 0.06940 0.06946 0.06993 0.07118 Eigenvalues --- 0.07545 0.07577 0.07595 0.07619 0.07892 Eigenvalues --- 0.08084 0.09581 0.09668 0.09736 0.10401 Eigenvalues --- 0.11194 0.11405 0.11706 0.12210 0.12733 Eigenvalues --- 0.12959 0.13098 0.14043 0.14241 0.14721 Eigenvalues --- 0.14780 0.15083 0.15487 0.15712 0.15792 Eigenvalues --- 0.15871 0.15920 0.15922 0.15942 0.15957 Eigenvalues --- 0.15977 0.15986 0.15992 0.15996 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16013 Eigenvalues --- 0.16025 0.16035 0.16045 0.16059 0.16073 Eigenvalues --- 0.16106 0.16132 0.16170 0.16209 0.16481 Eigenvalues --- 0.16804 0.17196 0.17422 0.17961 0.18344 Eigenvalues --- 0.18656 0.19120 0.19811 0.20484 0.20996 Eigenvalues --- 0.21258 0.22064 0.22195 0.22370 0.22478 Eigenvalues --- 0.22830 0.22988 0.23237 0.23420 0.23664 Eigenvalues --- 0.23820 0.23917 0.24062 0.24760 0.24911 Eigenvalues --- 0.24945 0.24981 0.25032 0.25052 0.25173 Eigenvalues --- 0.25271 0.25365 0.25537 0.25603 0.25795 Eigenvalues --- 0.25851 0.26262 0.27060 0.28690 0.28869 Eigenvalues --- 0.29209 0.29358 0.29435 0.29890 0.30099 Eigenvalues --- 0.31005 0.31272 0.31512 0.31547 0.31566 Eigenvalues --- 0.31920 0.32037 0.33275 0.33353 0.33438 Eigenvalues --- 0.34204 0.34706 0.34716 0.34773 0.34801 Eigenvalues --- 0.34810 0.34812 0.34813 0.34813 0.34816 Eigenvalues --- 0.34820 0.34847 0.34873 0.35204 0.35712 Eigenvalues --- 0.35818 0.35955 0.35979 0.36002 0.36028 Eigenvalues --- 0.36044 0.36063 0.36098 0.36107 0.36117 Eigenvalues --- 0.36125 0.36147 0.36207 0.36424 0.36567 Eigenvalues --- 0.37588 0.38757 0.41177 0.43539 0.43886 Eigenvalues --- 0.45027 0.45669 0.45968 0.45970 0.45976 Eigenvalues --- 0.46000 0.46016 0.46036 0.46307 0.47367 Eigenvalues --- 0.48115 0.48535 0.51223 0.51289 0.51343 Eigenvalues --- 0.51455 0.51498 0.52518 0.53505 0.54078 Eigenvalues --- 0.54330 0.54714 0.54960 0.55222 0.56114 Eigenvalues --- 0.56348 0.57599 0.57649 0.58420 0.61786 Eigenvalues --- 0.73391 0.91416 0.91487 0.91920 0.93498 Eigenvalues --- 0.95316 0.97339 0.97784 1.02774 1.36769 Eigenvalues --- 1.58594 2.76777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.03399738D-03. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 4.91D-04 SmlDif= 1.00D-05 NRisDI= 2 DoIntr=T SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1464672224D-01 NUsed=10 OKEnD=T EnDIS=T InvSVX: RCond= 4.82D-06 Info= 0 Equed=N FErr= 3.62D-12 BErr= 5.43D-17 Old DIIS coefficients: -0.01429 1.98101 -2.25432 0.35619 0.84082 Old DIIS coefficients: -0.19789 0.14231 2.85992 -1.16054 -1.55321 EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68926046 -3298.68917303 -3298.68930297 -3298.68933510 -3298.68934370 Energies = -3298.68941456 -3298.68943765 -3298.68944618 -3298.68939738 -3298.68890616 Point number 2 has energy -0.3298689173D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68926046 -3298.68930297 -3298.68933510 -3298.68934370 -3298.68941456 Energies = -3298.68943765 -3298.68944618 -3298.68939738 -3298.68890616 Point number 1 has energy -0.3298689260D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68930297 -3298.68933510 -3298.68934370 -3298.68941456 -3298.68943765 Energies = -3298.68944618 -3298.68939738 -3298.68890616 Point number 1 has energy -0.3298689303D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68933510 -3298.68934370 -3298.68941456 -3298.68943765 -3298.68944618 Energies = -3298.68939738 -3298.68890616 Point number 1 has energy -0.3298689335D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68934370 -3298.68941456 -3298.68943765 -3298.68944618 -3298.68939738 Energies = -3298.68890616 Point number 1 has energy -0.3298689344D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -3298.68941456 -3298.68943765 -3298.68944618 -3298.68939738 -3298.68890616 Point number 4 has energy -0.3298689397D+04 and has been removed EnCoef did 21 forward-backward iterations IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.32354 0.00000 0.54423 0.09066 0.04157 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08808800 RMS(Int)= 0.00129378 Iteration 2 RMS(Cart)= 0.00289703 RMS(Int)= 0.00003279 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00003275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003275 ITry= 1 IFail=0 DXMaxC= 4.42D-01 DCOld= 1.00D+10 DXMaxT= 8.57D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75545 -0.00011 0.00032 0.00000 0.00032 2.75577 R2 1.91167 -0.00004 0.00005 0.00000 0.00005 1.91173 R3 2.57179 0.00100 0.00194 0.00000 0.00194 2.57373 R4 2.89498 0.00019 0.00012 0.00000 0.00012 2.89510 R5 2.92205 0.00101 -0.00206 0.00000 -0.00206 2.91999 R6 2.06540 -0.00055 -0.00066 0.00000 -0.00066 2.06474 R7 2.35274 -0.00108 0.00019 0.00000 0.00019 2.35294 R8 2.53204 -0.00068 -0.00171 0.00000 -0.00171 2.53033 R9 3.49676 -0.00005 0.00207 0.00000 0.00207 3.49884 R10 2.06632 0.00007 0.00026 0.00000 0.00026 2.06658 R11 2.06649 0.00000 -0.00044 0.00000 -0.00044 2.06605 R12 4.41101 0.00192 0.00502 0.00000 0.00502 4.41602 R13 2.76641 -0.00148 -0.00341 0.00000 -0.00341 2.76300 R14 1.92042 0.00072 0.00164 0.00000 0.00164 1.92205 R15 2.57243 -0.00032 -0.00109 0.00000 -0.00109 2.57134 R16 2.91994 0.00084 -0.00153 0.00000 -0.00153 2.91841 R17 2.90481 0.00308 0.00584 0.00000 0.00584 2.91065 R18 2.06090 -0.00005 -0.00042 0.00000 -0.00042 2.06049 R19 2.32650 0.00029 0.00039 0.00000 0.00039 2.32690 R20 2.56534 -0.00081 -0.00161 0.00000 -0.00161 2.56373 R21 3.49318 -0.00036 0.00426 0.00000 0.00426 3.49744 R22 2.06914 -0.00004 -0.00020 0.00000 -0.00020 2.06894 R23 2.06309 0.00009 0.00006 0.00000 0.00006 2.06314 R24 4.41778 -0.00066 -0.01133 0.00000 -0.01133 4.40646 R25 2.74979 -0.00054 -0.00048 0.00000 -0.00048 2.74931 R26 1.91190 -0.00007 -0.00001 0.00000 -0.00001 1.91190 R27 2.58621 0.00034 0.00029 0.00000 0.00029 2.58650 R28 2.91162 -0.00070 -0.00006 0.00000 -0.00006 2.91157 R29 2.93509 0.00020 0.00042 0.00000 0.00042 2.93551 R30 2.06782 0.00002 0.00002 0.00000 0.00002 2.06784 R31 2.33712 0.00015 0.00041 0.00000 0.00041 2.33753 R32 2.54160 -0.00098 -0.00096 0.00000 -0.00096 2.54064 R33 2.82318 0.00038 0.00047 0.00000 0.00047 2.82365 R34 2.07329 0.00024 0.00027 0.00000 0.00027 2.07356 R35 2.06892 0.00015 0.00018 0.00000 0.00018 2.06910 R36 2.61743 0.00019 0.00042 0.00000 0.00042 2.61786 R37 2.59278 -0.00055 -0.00071 0.00000 -0.00070 2.59208 R38 2.55101 0.00082 0.00144 0.00000 0.00144 2.55245 R39 1.91298 -0.00006 0.00021 0.00000 0.00021 1.91320 R40 2.61326 -0.00017 -0.00061 0.00000 -0.00061 2.61265 R41 2.04127 -0.00007 -0.00008 0.00000 -0.00008 2.04119 R42 2.50514 0.00013 0.00010 0.00000 0.00010 2.50524 R43 2.04036 0.00002 -0.00004 0.00000 -0.00004 2.04032 R44 4.00496 0.00040 0.00674 0.00000 0.00674 4.01170 R45 2.74240 -0.00031 0.00085 0.00000 0.00085 2.74325 R46 1.92808 0.00016 0.00037 0.00000 0.00037 1.92845 R47 2.58675 -0.00018 0.00137 0.00000 0.00137 2.58812 R48 2.91760 0.00045 0.00004 0.00000 0.00004 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0.00000 0.00397 -1.19983 D58 -1.12781 -0.00120 0.00163 0.00000 0.00163 -1.12618 D59 0.98876 -0.00049 0.00173 0.00000 0.00174 0.99050 D60 3.02224 -0.00057 -0.00201 0.00000 -0.00201 3.02023 D61 0.14599 -0.00086 -0.02056 0.00000 -0.02055 0.12544 D62 3.05795 -0.00011 0.00657 0.00000 0.00657 3.06452 D63 -3.01000 -0.00050 -0.00722 0.00000 -0.00722 -3.01722 D64 -0.09804 0.00024 0.01990 0.00000 0.01989 -0.07814 D65 -2.44210 -0.00113 -0.00163 0.00000 -0.00163 -2.44373 D66 1.74525 -0.00137 -0.00296 0.00000 -0.00296 1.74228 D67 -0.30165 -0.00088 0.00227 0.00000 0.00227 -0.29938 D68 0.05420 -0.00347 0.00494 0.00000 0.00497 0.05917 D69 2.36721 -0.00415 0.01285 0.00000 0.01287 2.38008 D70 -2.09164 -0.00190 0.00824 0.00000 0.00818 -2.08346 D71 2.09076 -0.00006 0.00939 0.00000 0.00939 2.10015 D72 -0.07575 0.00014 0.00924 0.00000 0.00924 -0.06651 D73 -2.16151 -0.00038 0.00775 0.00000 0.00775 -2.15375 D74 -1.29349 0.00012 0.01626 0.00000 0.01626 -1.27723 D75 2.82319 0.00033 0.01611 0.00000 0.01611 2.83930 D76 0.73743 -0.00020 0.01462 0.00000 0.01462 0.75205 D77 0.13365 -0.00022 -0.00706 0.00000 -0.00706 0.12658 D78 -3.01165 -0.00030 -0.00525 0.00000 -0.00525 -3.01690 D79 3.03139 -0.00004 -0.00028 0.00000 -0.00028 3.03111 D80 -0.11391 -0.00012 0.00154 0.00000 0.00154 -0.11237 D81 2.64824 0.00014 -0.00850 0.00000 -0.00851 2.63973 D82 -0.53547 -0.00046 -0.01802 0.00000 -0.01802 -0.55349 D83 -1.49181 0.00042 -0.01093 0.00000 -0.01093 -1.50274 D84 1.60767 -0.00017 -0.02045 0.00000 -0.02044 1.58723 D85 0.57683 0.00043 -0.00832 0.00000 -0.00832 0.56851 D86 -2.60687 -0.00016 -0.01783 0.00000 -0.01783 -2.62470 D87 -3.04027 -0.00095 -0.03825 0.00000 -0.03825 -3.07851 D88 -0.90269 -0.00049 -0.03484 0.00000 -0.03484 -0.93753 D89 1.12012 -0.00059 -0.03740 0.00000 -0.03740 1.08273 D90 1.05517 -0.00038 -0.03268 0.00000 -0.03268 1.02249 D91 -3.09044 0.00008 -0.02927 0.00000 -0.02927 -3.11971 D92 -1.06763 -0.00003 -0.03183 0.00000 -0.03183 -1.09946 D93 -0.96295 -0.00041 -0.03555 0.00000 -0.03555 -0.99850 D94 1.17463 0.00005 -0.03214 0.00000 -0.03214 1.14249 D95 -3.08575 -0.00005 -0.03470 0.00000 -0.03470 -3.12044 D96 0.15148 0.00016 0.00429 0.00000 0.00429 0.15577 D97 3.12137 0.00036 0.00508 0.00000 0.00508 3.12645 D98 -3.03405 -0.00048 -0.00560 0.00000 -0.00560 -3.03965 D99 -0.06415 -0.00029 -0.00481 0.00000 -0.00481 -0.06896 D100 1.18306 0.00025 0.02317 0.00000 0.02317 1.20622 D101 -1.94491 0.00018 0.02514 0.00000 0.02514 -1.91978 D102 -0.93048 0.00004 0.02208 0.00000 0.02208 -0.90840 D103 2.22473 -0.00003 0.02405 0.00000 0.02405 2.24878 D104 -2.96650 0.00001 0.02208 0.00000 0.02208 -2.94443 D105 0.18871 -0.00006 0.02405 0.00000 0.02405 0.21276 D106 -3.12385 0.00004 0.00315 0.00000 0.00315 -3.12070 D107 0.03059 0.00008 0.00433 0.00000 0.00432 0.03491 D108 0.00719 0.00008 0.00158 0.00000 0.00159 0.00877 D109 -3.12156 0.00012 0.00276 0.00000 0.00276 -3.11880 D110 3.12746 -0.00026 -0.00705 0.00000 -0.00705 3.12041 D111 -0.01970 0.00000 -0.00073 0.00000 -0.00073 -0.02043 D112 -0.00239 -0.00032 -0.00540 0.00000 -0.00540 -0.00780 D113 3.13363 -0.00007 0.00092 0.00000 0.00092 3.13455 D114 -0.00971 0.00021 0.00295 0.00000 0.00295 -0.00676 D115 -3.13169 -0.00007 -0.00517 0.00000 -0.00518 -3.13687 D116 3.11926 0.00017 0.00178 0.00000 0.00178 3.12104 D117 -0.00272 -0.00011 -0.00635 0.00000 -0.00635 -0.00907 D118 -0.00331 0.00045 0.00725 0.00000 0.00725 0.00394 D119 -2.92910 -0.00010 0.00069 0.00000 0.00067 -2.92843 D120 -3.13981 0.00022 0.00147 0.00000 0.00147 -3.13834 D121 0.21758 -0.00033 -0.00510 0.00000 -0.00511 0.21247 D122 0.00797 -0.00041 -0.00619 0.00000 -0.00619 0.00177 D123 2.93663 0.00003 -0.00283 0.00000 -0.00284 2.93379 D124 3.12953 -0.00013 0.00210 0.00000 0.00211 3.13163 D125 -0.22499 0.00032 0.00547 0.00000 0.00545 -0.21954 D126 -0.66604 0.00123 -0.00936 0.00000 -0.00935 -0.67539 D127 -3.06120 -0.00085 -0.02992 0.00000 -0.02992 -3.09112 D128 1.21588 0.00066 -0.01066 0.00000 -0.01066 1.20522 D129 2.73129 0.00067 -0.01519 0.00000 -0.01519 2.71611 D130 0.33614 -0.00141 -0.03575 0.00000 -0.03576 0.30038 D131 -1.66996 0.00010 -0.01650 0.00000 -0.01650 -1.68646 D132 1.51038 -0.00006 0.01338 0.00000 0.01338 1.52375 D133 -0.65857 0.00009 0.01165 0.00000 0.01165 -0.64692 D134 -2.74707 0.00035 0.01513 0.00000 0.01513 -2.73194 D135 -1.87725 -0.00024 -0.01158 0.00000 -0.01158 -1.88883 D136 2.23699 -0.00009 -0.01331 0.00000 -0.01331 2.22368 D137 0.14849 0.00017 -0.00983 0.00000 -0.00983 0.13866 D138 0.11010 0.00012 0.00999 0.00000 0.01000 0.12010 D139 -3.06186 0.00027 0.00863 0.00000 0.00864 -3.05322 D140 3.00521 -0.00009 -0.01451 0.00000 -0.01452 2.99068 D141 -0.16675 0.00006 -0.01587 0.00000 -0.01588 -0.18263 D142 -3.06775 0.00017 0.00818 0.00000 0.00818 -3.05957 D143 0.07660 0.00062 0.01361 0.00000 0.01361 0.09021 D144 -0.87038 -0.00037 0.00877 0.00000 0.00877 -0.86161 D145 2.27397 0.00007 0.01420 0.00000 0.01420 2.28817 D146 1.17918 -0.00019 0.00894 0.00000 0.00894 1.18812 D147 -1.95965 0.00026 0.01437 0.00000 0.01437 -1.94528 D148 -1.03929 0.00029 -0.00084 0.00000 -0.00084 -1.04013 D149 1.07133 0.00031 -0.00018 0.00000 -0.00018 1.07115 D150 3.08680 0.00026 -0.00168 0.00000 -0.00168 3.08513 D151 3.02334 -0.00024 -0.00374 0.00000 -0.00374 3.01960 D152 -1.14921 -0.00022 -0.00309 0.00000 -0.00309 -1.15230 D153 0.86626 -0.00027 -0.00458 0.00000 -0.00458 0.86167 D154 1.01862 -0.00022 -0.00553 0.00000 -0.00554 1.01308 D155 3.12925 -0.00021 -0.00488 0.00000 -0.00488 3.12437 D156 -1.13847 -0.00025 -0.00637 0.00000 -0.00637 -1.14484 D157 -0.02557 0.00004 0.01628 0.00000 0.01628 -0.00929 D158 3.13134 -0.00022 -0.01664 0.00000 -0.01664 3.11471 D159 3.11889 0.00051 0.02191 0.00000 0.02191 3.14080 D160 -0.00738 0.00024 -0.01101 0.00000 -0.01101 -0.01839 D161 -1.45477 0.00031 -0.02852 0.00000 -0.02852 -1.48328 D162 1.66033 0.00028 -0.03469 0.00000 -0.03469 1.62564 D163 2.71231 0.00015 -0.02870 0.00000 -0.02870 2.68361 D164 -0.45578 0.00012 -0.03487 0.00000 -0.03487 -0.49065 D165 0.67008 -0.00003 -0.02945 0.00000 -0.02945 0.64063 D166 -2.49802 -0.00006 -0.03562 0.00000 -0.03562 -2.53364 D167 3.12005 0.00018 -0.00135 0.00000 -0.00136 3.11869 D168 -0.02805 0.00000 -0.00473 0.00000 -0.00474 -0.03279 D169 -0.00078 0.00018 0.00341 0.00000 0.00342 0.00264 D170 3.13431 0.00001 0.00003 0.00000 0.00003 3.13434 D171 -3.12153 -0.00004 0.00460 0.00000 0.00459 -3.11694 D172 -0.00168 0.00005 0.00562 0.00000 0.00562 0.00394 D173 -0.00252 -0.00010 -0.00072 0.00000 -0.00072 -0.00324 D174 3.11734 -0.00000 0.00030 0.00000 0.00030 3.11764 D175 0.00395 -0.00021 -0.00504 0.00000 -0.00505 -0.00110 D176 3.13784 -0.00015 -0.00237 0.00000 -0.00238 3.13546 D177 -3.13120 -0.00004 -0.00172 0.00000 -0.00172 -3.13292 D178 0.00269 0.00002 0.00096 0.00000 0.00095 0.00364 D179 0.00490 -0.00003 -0.00225 0.00000 -0.00225 0.00265 D180 -3.11444 0.00025 0.00256 0.00000 0.00255 -3.11189 D181 -3.11648 -0.00011 -0.00322 0.00000 -0.00322 -3.11970 D182 0.04736 0.00016 0.00159 0.00000 0.00158 0.04894 D183 -0.00537 0.00014 0.00445 0.00000 0.00445 -0.00093 D184 3.11382 -0.00007 0.00004 0.00000 0.00002 3.11384 D185 -3.13905 0.00008 0.00170 0.00000 0.00171 -3.13734 D186 -0.01985 -0.00013 -0.00271 0.00000 -0.00272 -0.02258 D187 1.62801 -0.00097 0.02641 0.00000 0.02642 1.65443 D188 -2.34328 0.00084 0.04018 0.00000 0.04017 -2.30311 D189 -0.37431 -0.00016 0.02859 0.00000 0.02859 -0.34572 D190 -1.48680 -0.00068 0.03194 0.00000 0.03195 -1.45484 D191 0.82509 0.00114 0.04572 0.00000 0.04570 0.87079 D192 2.79407 0.00014 0.03412 0.00000 0.03412 2.82819 D193 -2.16679 0.00008 -0.06015 0.00000 -0.06015 -2.22694 D194 -0.04028 -0.00010 -0.06018 0.00000 -0.06018 -0.10046 D195 2.07874 -0.00001 -0.06140 0.00000 -0.06140 2.01734 D196 0.97117 0.00009 -0.05488 0.00000 -0.05488 0.91629 D197 3.09768 -0.00009 -0.05491 0.00000 -0.05491 3.04277 D198 -1.06648 -0.00000 -0.05614 0.00000 -0.05614 -1.12262 D199 -2.12580 0.00009 -0.01146 0.00000 -0.01146 -2.13725 D200 -0.00223 -0.00003 -0.01265 0.00000 -0.01264 -0.01488 D201 2.11787 0.00011 -0.01135 0.00000 -0.01135 2.10652 D202 1.02882 -0.00005 -0.01848 0.00000 -0.01848 1.01033 D203 -3.13081 -0.00018 -0.01967 0.00000 -0.01967 3.13271 D204 -1.01070 -0.00004 -0.01838 0.00000 -0.01838 -1.02908 D205 -2.20601 0.00009 -0.06543 0.00000 -0.06543 -2.27144 D206 -0.07693 -0.00011 -0.06646 0.00000 -0.06647 -0.14339 D207 2.03663 0.00007 -0.06605 0.00000 -0.06605 1.97057 D208 0.93182 0.00001 -0.06359 0.00000 -0.06359 0.86823 D209 3.06090 -0.00019 -0.06462 0.00000 -0.06462 2.99628 D210 -1.10873 -0.00001 -0.06421 0.00000 -0.06421 -1.17294 D211 -1.87588 -0.00010 0.02650 0.00000 0.02650 -1.84939 D212 0.23519 0.00008 0.02705 0.00000 0.02705 0.26224 D213 2.36939 -0.00018 0.02577 0.00000 0.02577 2.39516 D214 1.23552 0.00007 0.02516 0.00000 0.02516 1.26068 D215 -2.93659 0.00025 0.02572 0.00000 0.02572 -2.91088 D216 -0.80239 -0.00002 0.02444 0.00000 0.02444 -0.77796 Item Value Threshold Converged? Maximum Force 0.007486 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.442080 0.001800 NO RMS Displacement 0.088287 0.001200 NO Predicted change in Energy=-5.166232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:17:47 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.144583 4.993508 -0.711074 2 6 0 1.892090 5.039254 -1.456578 3 6 0 1.459442 6.507549 -1.519914 4 8 0 1.391377 7.183367 -0.476380 5 6 0 0.813915 4.161676 -0.782030 6 16 0 -0.732857 4.025529 -1.790511 7 1 0 3.229861 5.617130 0.080914 8 1 0 2.098843 4.650527 -2.456550 9 1 0 1.249221 3.167906 -0.644665 10 1 0 0.591170 4.571221 0.206896 11 7 0 -0.569812 9.052170 0.779561 12 6 0 -1.445163 8.077465 1.428783 13 6 0 -0.724860 7.358772 2.590544 14 8 0 -1.183826 7.374321 3.733045 15 6 0 -2.007910 7.121576 0.360154 16 16 0 -3.109814 5.798203 1.038254 17 1 0 0.160365 8.689350 0.171522 18 1 0 -2.253136 8.642491 1.894417 19 1 0 -2.569318 7.728520 -0.357552 20 1 0 -1.185586 6.652753 -0.183855 21 7 0 -2.852781 -3.591615 2.055884 22 6 0 -3.213695 -2.197383 1.849711 23 6 0 -4.025751 -1.972668 0.559777 24 8 0 -4.831771 -1.036517 0.496176 25 6 0 -1.918091 -1.340430 1.860253 26 6 0 -2.142570 0.132184 1.743248 27 7 0 -2.722326 0.906569 2.734861 28 6 0 -1.877418 1.009795 0.722970 29 6 0 -2.798698 2.181945 2.296719 30 7 0 -2.291865 2.280730 1.075702 31 1 0 -1.873058 -3.836976 2.115402 32 1 0 -3.875384 -1.876126 2.659868 33 1 0 -1.383552 -1.567656 2.791201 34 1 0 -1.271427 -1.653404 1.033981 35 1 0 -3.029447 0.585328 3.644519 36 1 0 -1.419667 0.812704 -0.235331 37 1 0 -3.207520 2.995144 2.877500 38 7 0 -7.364159 0.195223 -0.412730 39 6 0 -7.705706 0.409435 -1.807286 40 6 0 -8.559668 -0.713638 -2.434364 41 8 0 -8.838212 -0.684968 -3.634099 42 6 0 -6.444821 0.629490 -2.682989 43 6 0 -5.617432 1.804419 -2.273125 44 7 0 -5.851489 3.106540 -2.684229 45 6 0 -4.536440 1.892322 -1.433496 46 6 0 -4.935733 3.914490 -2.104592 47 7 0 -4.118186 3.206244 -1.336195 48 1 0 -6.523751 -0.342219 -0.197617 49 1 0 -8.331891 1.307108 -1.837578 50 1 0 -5.817637 -0.267699 -2.631002 51 1 0 -6.776810 0.724583 -3.720533 52 1 0 -6.578491 3.410358 -3.319528 53 1 0 -4.053128 1.097125 -0.887055 54 1 0 -4.891915 4.981415 -2.263155 55 30 0 -2.467845 3.947698 -0.226967 56 6 0 4.138895 4.108795 -1.000134 57 8 0 4.059357 3.307663 -1.934057 58 6 0 5.356544 4.169663 -0.094390 59 1 0 6.252989 4.267572 -0.713805 60 1 0 5.326936 4.991710 0.625588 61 1 0 5.436954 3.224437 0.453223 62 7 0 1.192316 7.017225 -2.728953 63 1 0 1.188387 6.441795 -3.559119 64 1 0 0.850413 7.967537 -2.806114 65 6 0 -0.687555 10.395786 0.959343 66 8 0 -1.540897 10.909859 1.687954 67 6 0 0.311587 11.241571 0.185522 68 1 0 0.876470 11.858981 0.891331 69 1 0 1.013135 10.652069 -0.411087 70 1 0 -0.235726 11.919802 -0.477355 71 7 0 0.427739 6.719639 2.268721 72 1 0 0.861243 6.794236 1.351236 73 1 0 0.960389 6.296560 3.017532 74 6 0 -3.796582 -4.505762 2.439238 75 8 0 -4.989073 -4.206353 2.490895 76 6 0 -3.283397 -5.889227 2.787572 77 1 0 -3.875795 -6.634203 2.248993 78 1 0 -2.225469 -6.032864 2.553380 79 1 0 -3.432640 -6.060697 3.859260 80 7 0 -3.757198 -2.795839 -0.468723 81 1 0 -3.158187 -3.601365 -0.351240 82 1 0 -4.271772 -2.699085 -1.334203 83 6 0 -7.935603 0.935097 0.588154 84 8 0 -8.853892 1.731836 0.384677 85 6 0 -7.387400 0.674653 1.980053 86 1 0 -8.123240 0.094586 2.549258 87 1 0 -6.441291 0.129092 1.967619 88 1 0 -7.258045 1.632260 2.492280 89 7 0 -8.969439 -1.686537 -1.593445 90 1 0 -8.718280 -1.673186 -0.615644 91 1 0 -9.551115 -2.435027 -1.944469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0686288 0.0269124 0.0235110 Leave Link 202 at Sun Jan 5 01:17:47 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7567.7532056023 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6771 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.12D-11 GePol: Maximum weight of points = 0.20642 GePol: Number of points with low weight = 437 GePol: Fraction of low-weight points (<1% of avg) = 6.45% GePol: Cavity surface area = 863.873 Ang**2 GePol: Cavity volume = 970.973 Ang**3 Leave Link 301 at Sun Jan 5 01:17:47 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26939 LenP2D= 82580. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:17:48 2025, MaxMem= 4026531840 cpu: 21.7 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:17:48 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.007185 -0.011595 0.025331 Rot= 1.000000 0.000408 0.000614 0.000207 Ang= 0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39282849238 Leave Link 401 at Sun Jan 5 01:17:51 2025, MaxMem= 4026531840 cpu: 67.9 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137539323. Iteration 1 A*A^-1 deviation from unit magnitude is 1.99D-14 for 817. Iteration 1 A*A^-1 deviation from orthogonality is 6.90D-15 for 6060 808. Iteration 1 A^-1*A deviation from unit magnitude is 1.79D-14 for 817. Iteration 1 A^-1*A deviation from orthogonality is 7.57D-15 for 5262 845. E= -3298.66360380649 DIIS: error= 3.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.66360380649 IErMin= 1 ErrMin= 3.08D-03 ErrMax= 3.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-02 BMatP= 1.38D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.760 Goal= None Shift= 0.000 GapD= 0.760 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.40D-04 MaxDP=1.85D-02 OVMax= 2.41D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.40D-04 CP: 1.00D+00 E= -3298.68908456944 Delta-E= -0.025480762943 Rises=F Damp=F DIIS: error= 5.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68908456944 IErMin= 2 ErrMin= 5.72D-04 ErrMax= 5.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 1.38D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.72D-03 Coeff-Com: -0.708D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.704D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.72D-05 MaxDP=2.13D-03 DE=-2.55D-02 OVMax= 4.70D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.02D-05 CP: 1.00D+00 1.09D+00 E= -3298.68931247062 Delta-E= -0.000227901181 Rises=F Damp=F DIIS: error= 4.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68931247062 IErMin= 3 ErrMin= 4.44D-04 ErrMax= 4.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.44D-03 Coeff-Com: -0.434D-01 0.574D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.432D-01 0.571D+00 0.472D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=2.26D-03 DE=-2.28D-04 OVMax= 2.92D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 1.10D+00 6.18D-01 E= -3298.68942212758 Delta-E= -0.000109656959 Rises=F Damp=F DIIS: error= 2.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68942212758 IErMin= 4 ErrMin= 2.00D-04 ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-05 BMatP= 1.55D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: -0.113D-01 0.134D+00 0.288D+00 0.589D+00 Coeff-En: 0.000D+00 0.000D+00 0.134D+00 0.866D+00 Coeff: -0.112D-01 0.134D+00 0.288D+00 0.589D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.05D-06 MaxDP=7.09D-04 DE=-1.10D-04 OVMax= 1.06D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.70D-06 CP: 1.00D+00 1.10D+00 7.19D-01 7.26D-01 E= -3298.68944026100 Delta-E= -0.000018133424 Rises=F Damp=F DIIS: error= 4.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68944026100 IErMin= 5 ErrMin= 4.11D-05 ErrMax= 4.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 2.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-02 0.237D-01 0.115D+00 0.312D+00 0.552D+00 Coeff: -0.249D-02 0.237D-01 0.115D+00 0.312D+00 0.552D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=1.76D-04 DE=-1.81D-05 OVMax= 2.05D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 1.10D+00 7.28D-01 7.79D-01 7.07D-01 E= -3298.68944168554 Delta-E= -0.000001424542 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68944168554 IErMin= 6 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 1.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.772D-03-0.141D-01 0.481D-02 0.511D-01 0.296D+00 0.661D+00 Coeff: 0.772D-03-0.141D-01 0.481D-02 0.511D-01 0.296D+00 0.661D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.68D-07 MaxDP=6.86D-05 DE=-1.42D-06 OVMax= 1.08D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.97D-07 CP: 1.00D+00 1.10D+00 7.37D-01 7.90D-01 7.81D-01 CP: 7.26D-01 E= -3298.68944190039 Delta-E= -0.000000214844 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68944190039 IErMin= 7 ErrMin= 2.74D-06 ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 2.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-03-0.821D-02-0.246D-02 0.130D-01 0.129D+00 0.340D+00 Coeff-Com: 0.528D+00 Coeff: 0.498D-03-0.821D-02-0.246D-02 0.130D-01 0.129D+00 0.340D+00 Coeff: 0.528D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=1.82D-05 DE=-2.15D-07 OVMax= 2.93D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.10D+00 7.37D-01 7.93D-01 7.92D-01 CP: 7.63D-01 7.74D-01 E= -3298.68944191214 Delta-E= -0.000000011758 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68944191214 IErMin= 8 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03-0.203D-02-0.245D-02-0.251D-02 0.177D-01 0.706D-01 Coeff-Com: 0.305D+00 0.614D+00 Coeff: 0.143D-03-0.203D-02-0.245D-02-0.251D-02 0.177D-01 0.706D-01 Coeff: 0.305D+00 0.614D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.38D-08 MaxDP=7.67D-06 DE=-1.18D-08 OVMax= 1.45D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.03D-08 CP: 1.00D+00 1.10D+00 7.37D-01 7.93D-01 7.97D-01 CP: 7.73D-01 8.70D-01 7.80D-01 E= -3298.68944191420 Delta-E= -0.000000002057 Rises=F Damp=F DIIS: error= 5.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68944191420 IErMin= 9 ErrMin= 5.48D-07 ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-10 BMatP= 2.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-05 0.161D-03-0.112D-02-0.383D-02-0.111D-01-0.141D-01 Coeff-Com: 0.983D-01 0.383D+00 0.549D+00 Coeff: 0.378D-05 0.161D-03-0.112D-02-0.383D-02-0.111D-01-0.141D-01 Coeff: 0.983D-01 0.383D+00 0.549D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=2.41D-06 DE=-2.06D-09 OVMax= 4.68D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 1.10D+00 7.37D-01 7.94D-01 7.97D-01 CP: 7.78D-01 8.92D-01 8.55D-01 6.50D-01 E= -3298.68944191465 Delta-E= -0.000000000449 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68944191465 IErMin=10 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 5.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.928D-05 0.230D-03-0.297D-03-0.147D-02-0.612D-02-0.114D-01 Coeff-Com: 0.192D-01 0.119D+00 0.239D+00 0.641D+00 Coeff: -0.928D-05 0.230D-03-0.297D-03-0.147D-02-0.612D-02-0.114D-01 Coeff: 0.192D-01 0.119D+00 0.239D+00 0.641D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.50D-09 MaxDP=7.31D-07 DE=-4.49D-10 OVMax= 9.07D-07 Error on total polarization charges = 0.01310 SCF Done: E(RB3LYP) = -3298.68944191 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0283 KE= 3.207787368060D+03 PE=-2.290426904366D+04 EE= 8.830039028079D+03 Leave Link 502 at Sun Jan 5 01:19:06 2025, MaxMem= 4026531840 cpu: 1689.6 elap: 75.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:19:06 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= 42778 NPrTT= 267116 LenC2= 26939 LenP2D= 82580. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 307 Leave Link 701 at Sun Jan 5 01:19:09 2025, MaxMem= 4026531840 cpu: 70.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:19:09 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:19:22 2025, MaxMem= 4026531840 cpu: 301.8 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.39267630D+00-9.18952901D+00-1.18210282D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000500009 0.000390072 -0.000161193 2 6 0.000076149 0.000175139 -0.000218703 3 6 -0.000399607 -0.000278496 0.000074016 4 8 0.000369581 0.000259632 -0.000704840 5 6 -0.000016734 0.000067014 0.000104447 6 16 0.000531750 -0.000071243 0.000202735 7 1 0.000213302 -0.000182161 0.000037174 8 1 0.000066004 -0.000052140 0.000283291 9 1 0.000023166 -0.000004295 -0.000003965 10 1 -0.000068724 -0.000085721 0.000065359 11 7 -0.000054245 0.000163417 0.000251560 12 6 0.000709297 0.000571705 0.000294554 13 6 0.000140041 -0.000280930 -0.000270006 14 8 -0.000200124 0.000190879 0.000243644 15 6 -0.000166883 -0.000350554 -0.000137233 16 16 -0.000485726 -0.000280641 -0.000331239 17 1 -0.000027818 -0.000238519 -0.000121848 18 1 -0.000046470 0.000079540 -0.000053768 19 1 -0.000120377 -0.000015838 0.000053808 20 1 0.000068164 -0.000091206 0.000030163 21 7 0.000087850 0.000146222 -0.000186407 22 6 0.000273970 -0.000034555 -0.000012857 23 6 -0.000103163 -0.000775182 -0.000024934 24 8 0.000106362 0.000358968 0.000001652 25 6 -0.000045579 0.000239886 -0.000020424 26 6 -0.000139466 -0.000077582 0.000021521 27 7 -0.000032809 0.000002350 -0.000107626 28 6 0.000407348 0.000072147 0.000363031 29 6 0.000501990 0.000414338 0.000225359 30 7 -0.000240822 -0.000299711 -0.000527492 31 1 -0.000028825 0.000027087 -0.000061977 32 1 -0.000113769 -0.000165003 0.000026946 33 1 -0.000020442 -0.000029187 0.000083007 34 1 0.000068237 -0.000027659 -0.000039248 35 1 0.000047524 0.000015299 -0.000067561 36 1 -0.000038567 -0.000087456 0.000013074 37 1 -0.000094044 -0.000025811 -0.000001865 38 7 0.000095418 0.000127013 0.000108656 39 6 -0.000208185 0.000072837 -0.000118123 40 6 0.000539160 -0.000147181 -0.000071990 41 8 -0.000217611 0.000028588 -0.000052514 42 6 -0.000084918 0.000081331 0.000078995 43 6 0.000057809 -0.000107389 0.000106445 44 7 -0.000238014 0.000070416 0.000037959 45 6 0.000158221 -0.000078713 -0.000163441 46 6 0.000040266 -0.000231120 -0.000186267 47 7 -0.000708633 0.000318272 0.000424447 48 1 0.000088120 0.000003526 -0.000005922 49 1 0.000079965 0.000108671 0.000145156 50 1 0.000036126 0.000001083 0.000083540 51 1 -0.000026662 -0.000096153 -0.000010303 52 1 -0.000000057 0.000027812 0.000020678 53 1 -0.000030506 -0.000004039 0.000005117 54 1 -0.000000470 0.000003585 0.000015765 55 30 0.000086773 0.000215696 -0.000156679 56 6 0.000308440 -0.000121656 -0.000268237 57 8 0.000019144 -0.000049958 0.000152913 58 6 -0.000139787 -0.000175690 0.000111687 59 1 0.000032307 0.000050155 -0.000041410 60 1 -0.000009587 0.000050880 -0.000036773 61 1 0.000037520 0.000073038 -0.000037788 62 7 0.000076914 -0.000020146 0.000232904 63 1 0.000024928 0.000011987 -0.000071696 64 1 0.000046317 0.000042445 -0.000060582 65 6 -0.000156963 -0.000149374 0.000026393 66 8 0.000102596 0.000075365 -0.000031669 67 6 -0.000057124 -0.000002878 -0.000120900 68 1 -0.000000050 0.000006079 0.000040473 69 1 0.000009588 0.000009027 0.000030640 70 1 0.000013744 0.000007548 0.000029657 71 7 -0.000092379 0.000006670 0.000455770 72 1 -0.000166575 -0.000200119 -0.000052265 73 1 -0.000017187 0.000082749 0.000047159 74 6 -0.000350521 -0.000123845 -0.000033406 75 8 0.000096331 0.000018086 0.000047629 76 6 0.000017403 0.000043773 0.000270919 77 1 -0.000011168 -0.000010037 -0.000061589 78 1 0.000006111 0.000023574 -0.000067096 79 1 0.000024400 -0.000021452 -0.000081953 80 7 0.000011461 0.000182431 0.000079878 81 1 0.000096780 0.000044873 0.000106146 82 1 -0.000047399 0.000076635 0.000031504 83 6 -0.000242856 -0.000054919 -0.000152868 84 8 0.000179757 -0.000072354 0.000075532 85 6 -0.000083495 -0.000113653 -0.000044455 86 1 -0.000047279 0.000070627 -0.000036783 87 1 0.000063415 0.000105388 -0.000054815 88 1 0.000085706 0.000017240 0.000012717 89 7 -0.000229708 -0.000147706 -0.000039394 90 1 -0.000019527 0.000147425 -0.000018682 91 1 0.000005405 0.000003752 -0.000023235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775182 RMS 0.000184503 Leave Link 716 at Sun Jan 5 01:19:22 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 0.003519771 RMS 0.000337569 Search for a local minimum. Step number 82 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33757D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 56 68 66 71 69 72 73 74 75 76 77 78 79 80 81 82 DE= -5.36D-04 DEPred=-5.17D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 1.4421D-01 1.0965D+00 Trust test= 1.04D+00 RLast= 3.65D-01 DXMaxT set to 1.44D-01 ITU= 1 -1 -1 1 1 1 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 ITU= 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00022 0.00078 0.00158 0.00213 0.00252 Eigenvalues --- 0.00306 0.00368 0.00420 0.00448 0.00489 Eigenvalues --- 0.00505 0.00544 0.00565 0.00622 0.00661 Eigenvalues --- 0.00682 0.00714 0.00863 0.00925 0.00945 Eigenvalues --- 0.01035 0.01211 0.01311 0.01342 0.01363 Eigenvalues --- 0.01453 0.01466 0.01489 0.01512 0.01597 Eigenvalues --- 0.01773 0.01779 0.01970 0.02005 0.02091 Eigenvalues --- 0.02098 0.02154 0.02177 0.02190 0.02228 Eigenvalues --- 0.02271 0.02312 0.02367 0.02397 0.02418 Eigenvalues --- 0.02455 0.02478 0.02513 0.02545 0.02574 Eigenvalues --- 0.02654 0.02710 0.03004 0.03019 0.03252 Eigenvalues --- 0.03429 0.03554 0.03571 0.03774 0.03983 Eigenvalues --- 0.04169 0.04188 0.04338 0.04712 0.04769 Eigenvalues --- 0.04825 0.05006 0.05063 0.05330 0.05391 Eigenvalues --- 0.05444 0.05611 0.05899 0.05968 0.06069 Eigenvalues --- 0.06089 0.06331 0.06416 0.06525 0.06633 Eigenvalues --- 0.06759 0.06948 0.06950 0.07009 0.07121 Eigenvalues --- 0.07537 0.07578 0.07596 0.07620 0.07911 Eigenvalues --- 0.08088 0.09561 0.09676 0.09737 0.10371 Eigenvalues --- 0.11151 0.11493 0.11744 0.12185 0.12727 Eigenvalues --- 0.13013 0.13132 0.14088 0.14171 0.14757 Eigenvalues --- 0.14792 0.15076 0.15488 0.15727 0.15819 Eigenvalues --- 0.15888 0.15921 0.15924 0.15942 0.15958 Eigenvalues --- 0.15976 0.15987 0.15993 0.15997 0.15998 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16013 Eigenvalues --- 0.16023 0.16044 0.16048 0.16064 0.16068 Eigenvalues --- 0.16085 0.16147 0.16166 0.16216 0.16503 Eigenvalues --- 0.16816 0.17213 0.17495 0.17974 0.18447 Eigenvalues --- 0.18675 0.19025 0.19971 0.20425 0.21050 Eigenvalues --- 0.21242 0.22057 0.22180 0.22375 0.22515 Eigenvalues --- 0.22833 0.22995 0.23226 0.23435 0.23634 Eigenvalues --- 0.23804 0.23911 0.24043 0.24736 0.24893 Eigenvalues --- 0.24946 0.24976 0.25040 0.25055 0.25192 Eigenvalues --- 0.25271 0.25369 0.25507 0.25570 0.25835 Eigenvalues --- 0.25869 0.26265 0.27035 0.28737 0.28900 Eigenvalues --- 0.29216 0.29391 0.29432 0.29904 0.30144 Eigenvalues --- 0.31040 0.31263 0.31514 0.31548 0.31566 Eigenvalues --- 0.31951 0.32053 0.33274 0.33410 0.33481 Eigenvalues --- 0.34433 0.34704 0.34728 0.34786 0.34802 Eigenvalues --- 0.34810 0.34812 0.34813 0.34813 0.34816 Eigenvalues --- 0.34820 0.34860 0.34929 0.35229 0.35717 Eigenvalues --- 0.35811 0.35955 0.35986 0.36002 0.36029 Eigenvalues --- 0.36043 0.36065 0.36077 0.36097 0.36116 Eigenvalues --- 0.36125 0.36148 0.36203 0.36429 0.36526 Eigenvalues --- 0.37431 0.38782 0.41123 0.43487 0.43827 Eigenvalues --- 0.45031 0.45710 0.45968 0.45970 0.45976 Eigenvalues --- 0.46005 0.46021 0.46033 0.46329 0.47488 Eigenvalues --- 0.48165 0.48439 0.51212 0.51276 0.51337 Eigenvalues --- 0.51457 0.51495 0.52460 0.53508 0.54081 Eigenvalues --- 0.54342 0.54721 0.54940 0.55223 0.56109 Eigenvalues --- 0.56320 0.57365 0.57638 0.58433 0.61899 Eigenvalues --- 0.73825 0.91372 0.91483 0.91997 0.93714 Eigenvalues --- 0.95231 0.97293 0.97695 1.03555 1.34636 Eigenvalues --- 1.58390 2.78113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.77960979D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -5.36D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2581323238D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.12D-05 Info= 0 Equed=N FErr= 1.01D-11 BErr= 2.36D-17 Old DIIS coefficients: 0.08820 0.02666 1.55666 -2.34180 0.70070 Old DIIS coefficients: 0.93366 -0.59680 0.18859 0.34313 0.10100 DidBck=T Rises=F RFO-DIIS coefs: 0.07918 0.02393 1.39744 -2.00000 0.62903 RFO-DIIS coefs: 0.83817 -0.53576 0.16930 0.30804 0.09067 Iteration 1 RMS(Cart)= 0.03176254 RMS(Int)= 0.00030859 Iteration 2 RMS(Cart)= 0.00054397 RMS(Int)= 0.00005129 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00005129 ITry= 1 IFail=0 DXMaxC= 1.65D-01 DCOld= 1.00D+10 DXMaxT= 1.44D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75577 -0.00015 -0.00078 0.00010 -0.00069 2.75508 R2 1.91173 -0.00006 -0.00015 0.00004 -0.00011 1.91162 R3 2.57373 0.00032 0.00101 0.00022 0.00122 2.57495 R4 2.89510 0.00000 -0.00052 0.00020 -0.00032 2.89477 R5 2.91999 0.00055 0.00063 -0.00098 -0.00035 2.91964 R6 2.06474 -0.00023 -0.00056 -0.00018 -0.00074 2.06400 R7 2.35294 -0.00047 -0.00065 0.00021 -0.00044 2.35250 R8 2.53033 -0.00011 0.00004 -0.00008 -0.00004 2.53029 R9 3.49884 -0.00013 -0.00002 0.00023 0.00021 3.49905 R10 2.06658 0.00001 0.00024 -0.00008 0.00017 2.06675 R11 2.06605 0.00004 0.00005 0.00001 0.00006 2.06610 R12 4.41602 0.00073 0.00196 -0.00011 0.00185 4.41788 R13 2.76300 -0.00025 0.00092 -0.00085 0.00007 2.76307 R14 1.92205 0.00014 0.00030 0.00019 0.00050 1.92255 R15 2.57134 -0.00005 0.00041 -0.00065 -0.00025 2.57109 R16 2.91841 0.00027 -0.00045 -0.00052 -0.00096 2.91745 R17 2.91065 0.00082 0.00144 0.00073 0.00217 2.91283 R18 2.06049 0.00005 -0.00006 0.00024 0.00018 2.06067 R19 2.32690 0.00031 -0.00005 0.00036 0.00031 2.32720 R20 2.56373 -0.00029 -0.00075 0.00104 0.00030 2.56403 R21 3.49744 -0.00042 0.00071 0.00055 0.00126 3.49869 R22 2.06894 0.00002 -0.00007 0.00001 -0.00006 2.06888 R23 2.06314 0.00007 0.00031 0.00007 0.00038 2.06352 R24 4.40646 0.00005 -0.00331 0.00161 -0.00170 4.40476 R25 2.74931 -0.00016 0.00019 -0.00039 -0.00020 2.74911 R26 1.91190 -0.00004 -0.00008 0.00011 0.00003 1.91193 R27 2.58650 0.00022 0.00047 0.00021 0.00068 2.58718 R28 2.91157 -0.00020 0.00055 -0.00056 -0.00002 2.91155 R29 2.93551 0.00008 0.00049 0.00003 0.00052 2.93603 R30 2.06784 0.00004 -0.00015 0.00024 0.00008 2.06792 R31 2.33753 0.00020 0.00023 0.00012 0.00036 2.33789 R32 2.54064 -0.00034 -0.00028 -0.00009 -0.00037 2.54027 R33 2.82365 0.00004 -0.00001 -0.00020 -0.00021 2.82344 R34 2.07356 0.00006 -0.00008 0.00013 0.00004 2.07360 R35 2.06910 0.00008 0.00025 0.00009 0.00033 2.06944 R36 2.61786 -0.00001 0.00022 -0.00037 -0.00013 2.61772 R37 2.59208 -0.00015 0.00002 0.00002 0.00005 2.59212 R38 2.55245 0.00017 0.00038 -0.00016 0.00022 2.55267 R39 1.91320 -0.00008 -0.00018 -0.00004 -0.00022 1.91298 R40 2.61265 -0.00004 -0.00021 0.00024 0.00002 2.61267 R41 2.04119 -0.00001 0.00006 -0.00005 0.00001 2.04119 R42 2.50524 0.00002 0.00005 -0.00010 -0.00007 2.50517 R43 2.04032 0.00001 -0.00003 0.00005 0.00002 2.04034 R44 4.01170 0.00001 0.00363 0.00030 0.00393 4.01563 R45 2.74325 -0.00008 0.00047 0.00027 0.00074 2.74399 R46 1.92845 0.00007 0.00005 0.00038 0.00043 1.92888 R47 2.58812 -0.00016 0.00065 -0.00021 0.00044 2.58856 R48 2.91764 0.00012 0.00048 -0.00042 0.00006 2.91770 R49 2.93067 -0.00026 -0.00037 -0.00043 -0.00079 2.92987 R50 2.06909 0.00004 0.00006 0.00026 0.00032 2.06941 R51 2.32810 0.00010 0.00008 -0.00000 0.00008 2.32818 R52 2.55049 0.00001 -0.00000 0.00021 0.00021 2.55070 R53 2.82387 -0.00009 -0.00019 -0.00024 -0.00042 2.82345 R54 2.07096 0.00002 -0.00011 0.00025 0.00014 2.07111 R55 2.06643 0.00001 -0.00031 0.00013 -0.00018 2.06625 R56 2.61801 -0.00005 0.00034 -0.00004 0.00031 2.61832 R57 2.59192 0.00017 -0.00015 -0.00022 -0.00036 2.59156 R58 2.55454 -0.00015 -0.00016 0.00024 0.00008 2.55462 R59 1.91268 -0.00000 -0.00003 0.00005 0.00002 1.91270 R60 2.61220 0.00014 0.00010 -0.00004 0.00005 2.61225 R61 2.03926 -0.00001 -0.00002 -0.00002 -0.00004 2.03922 R62 2.50731 0.00002 0.00000 -0.00008 -0.00009 2.50722 R63 2.04002 0.00000 0.00008 -0.00007 0.00001 2.04003 R64 4.01039 0.00044 -0.00112 0.00531 0.00420 4.01459 R65 2.33008 -0.00009 -0.00025 -0.00005 -0.00030 2.32978 R66 2.87011 -0.00006 0.00014 -0.00032 -0.00018 2.86993 R67 2.06739 0.00005 -0.00035 0.00017 -0.00019 2.06721 R68 2.06578 0.00001 0.00007 0.00003 0.00010 2.06588 R69 2.06992 -0.00008 0.00019 -0.00015 0.00003 2.06995 R70 1.90882 0.00005 0.00000 0.00009 0.00009 1.90891 R71 1.91408 0.00003 -0.00005 0.00006 0.00000 1.91408 R72 2.33237 -0.00006 -0.00015 0.00015 -0.00001 2.33236 R73 2.87365 -0.00001 0.00009 0.00007 0.00016 2.87381 R74 2.06876 0.00003 -0.00015 0.00007 -0.00008 2.06867 R75 2.06631 -0.00002 -0.00007 0.00010 0.00003 2.06635 R76 2.06919 -0.00002 0.00019 -0.00012 0.00007 2.06926 R77 1.92276 -0.00004 -0.00045 0.00065 0.00020 1.92296 R78 1.91174 -0.00001 -0.00001 0.00004 0.00003 1.91176 R79 2.32548 -0.00009 -0.00016 -0.00000 -0.00016 2.32531 R80 2.86508 -0.00001 0.00013 -0.00008 0.00005 2.86513 R81 2.06663 0.00005 -0.00026 0.00001 -0.00025 2.06638 R82 2.06551 0.00002 0.00003 0.00011 0.00014 2.06565 R83 2.07026 -0.00008 0.00016 -0.00010 0.00006 2.07032 R84 1.90992 0.00003 0.00004 0.00003 0.00007 1.90999 R85 1.91152 0.00001 -0.00012 0.00008 -0.00005 1.91148 R86 2.32939 -0.00019 -0.00018 -0.00019 -0.00037 2.32902 R87 2.86949 -0.00013 -0.00004 -0.00019 -0.00023 2.86926 R88 2.07176 -0.00003 0.00003 -0.00004 -0.00001 2.07174 R89 2.06397 0.00000 -0.00006 0.00022 0.00016 2.06413 R90 2.06674 0.00003 -0.00012 0.00005 -0.00006 2.06668 R91 1.90792 -0.00002 -0.00002 0.00005 0.00003 1.90796 R92 1.91022 0.00000 0.00003 -0.00003 -0.00000 1.91022 A1 2.04124 0.00024 0.00256 0.00077 0.00333 2.04457 A2 2.13994 0.00003 0.00015 -0.00039 -0.00023 2.13971 A3 2.10024 -0.00028 -0.00240 -0.00045 -0.00285 2.09739 A4 1.86894 -0.00023 0.00147 -0.00129 0.00018 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D84 1.58723 -0.00002 0.00619 0.00030 0.00649 1.59372 D85 0.56851 0.00014 0.01245 -0.00348 0.00897 0.57748 D86 -2.62470 -0.00004 0.00741 0.00034 0.00775 -2.61695 D87 -3.07851 -0.00027 -0.01112 -0.00200 -0.01312 -3.09163 D88 -0.93753 -0.00011 -0.00909 -0.00253 -0.01163 -0.94915 D89 1.08273 -0.00012 -0.01044 -0.00194 -0.01238 1.07035 D90 1.02249 -0.00018 -0.01046 -0.00251 -0.01297 1.00952 D91 -3.11971 -0.00001 -0.00843 -0.00305 -0.01148 -3.13119 D92 -1.09946 -0.00002 -0.00978 -0.00246 -0.01223 -1.11169 D93 -0.99850 -0.00014 -0.01101 -0.00241 -0.01343 -1.01192 D94 1.14249 0.00002 -0.00898 -0.00295 -0.01193 1.13055 D95 -3.12044 0.00001 -0.01033 -0.00236 -0.01269 -3.13313 D96 0.15577 0.00005 0.00383 -0.00185 0.00198 0.15775 D97 3.12645 0.00009 0.00099 -0.00231 -0.00132 3.12513 D98 -3.03965 -0.00015 -0.00143 0.00213 0.00069 -3.03895 D99 -0.06896 -0.00010 -0.00428 0.00167 -0.00261 -0.07157 D100 1.20622 0.00012 0.01247 -0.00059 0.01187 1.21810 D101 -1.91978 0.00012 0.01041 0.00187 0.01229 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-2.93208 D120 -3.13834 0.00006 0.00141 -0.00125 0.00012 -3.13822 D121 0.21247 -0.00010 -0.00910 0.00131 -0.00763 0.20484 D122 0.00177 -0.00018 -0.00295 -0.00171 -0.00466 -0.00289 D123 2.93379 0.00001 0.00789 -0.00409 0.00400 2.93779 D124 3.13163 -0.00005 0.00040 0.00067 0.00101 3.13264 D125 -0.21954 0.00014 0.01124 -0.00172 0.00967 -0.20987 D126 -0.67539 0.00045 -0.01512 -0.00547 -0.02080 -0.69619 D127 -3.09112 -0.00044 -0.01252 -0.00881 -0.02119 -3.11231 D128 1.20522 0.00032 -0.00927 -0.00339 -0.01262 1.19260 D129 2.71611 0.00025 -0.02769 -0.00258 -0.03046 2.68565 D130 0.30038 -0.00064 -0.02509 -0.00592 -0.03085 0.26953 D131 -1.68646 0.00013 -0.02184 -0.00049 -0.02228 -1.70874 D132 1.52375 -0.00004 0.00400 -0.00162 0.00238 1.52614 D133 -0.64692 0.00003 0.00260 -0.00149 0.00111 -0.64581 D134 -2.73194 0.00010 0.00452 -0.00154 0.00298 -2.72896 D135 -1.88883 -0.00009 -0.00701 -0.00505 -0.01205 -1.90089 D136 2.22368 -0.00002 -0.00841 -0.00492 -0.01333 2.21036 D137 0.13866 0.00005 -0.00649 -0.00497 -0.01146 0.12720 D138 0.12010 0.00002 0.00535 -0.00328 0.00207 0.12217 D139 -3.05322 0.00009 0.00299 0.00648 0.00947 -3.04375 D140 2.99068 -0.00004 -0.00550 -0.00658 -0.01208 2.97860 D141 -0.18263 0.00003 -0.00786 0.00318 -0.00468 -0.18731 D142 -3.05957 0.00002 0.00519 0.00188 0.00706 -3.05251 D143 0.09021 0.00017 0.00699 0.00418 0.01117 0.10138 D144 -0.86161 -0.00008 0.00601 0.00166 0.00766 -0.85395 D145 2.28817 0.00007 0.00781 0.00396 0.01177 2.29994 D146 1.18812 -0.00006 0.00662 0.00181 0.00843 1.19656 D147 -1.94528 0.00009 0.00843 0.00412 0.01254 -1.93274 D148 -1.04013 0.00006 0.00288 -0.00331 -0.00043 -1.04056 D149 1.07115 0.00008 0.00206 -0.00319 -0.00113 1.07003 D150 3.08513 0.00008 0.00189 -0.00330 -0.00141 3.08372 D151 3.01960 -0.00009 0.00144 -0.00326 -0.00182 3.01778 D152 -1.15230 -0.00007 0.00061 -0.00313 -0.00252 -1.15482 D153 0.86167 -0.00007 0.00045 -0.00325 -0.00280 0.85887 D154 1.01308 -0.00009 -0.00020 -0.00335 -0.00355 1.00954 D155 3.12437 -0.00006 -0.00102 -0.00322 -0.00424 3.12013 D156 -1.14484 -0.00007 -0.00119 -0.00333 -0.00452 -1.14936 D157 -0.00929 -0.00000 0.00606 -0.00124 0.00482 -0.00447 D158 3.11471 -0.00007 -0.00728 -0.00129 -0.00857 3.10613 D159 3.14080 0.00015 0.00793 0.00116 0.00908 -3.13330 D160 -0.01839 0.00008 -0.00541 0.00110 -0.00431 -0.02270 D161 -1.48328 0.00018 -0.01534 0.01423 -0.00112 -1.48440 D162 1.62564 0.00018 -0.01637 0.01422 -0.00215 1.62349 D163 2.68361 0.00009 -0.01404 0.01357 -0.00047 2.68314 D164 -0.49065 0.00010 -0.01506 0.01356 -0.00151 -0.49216 D165 0.64063 0.00005 -0.01456 0.01411 -0.00046 0.64017 D166 -2.53364 0.00006 -0.01559 0.01410 -0.00149 -2.53513 D167 3.11869 0.00005 -0.00142 -0.00019 -0.00161 3.11708 D168 -0.03279 0.00002 -0.00186 -0.00176 -0.00362 -0.03641 D169 0.00264 0.00004 -0.00062 -0.00018 -0.00080 0.00184 D170 3.13434 0.00001 -0.00106 -0.00174 -0.00281 3.13153 D171 -3.11694 -0.00003 0.00180 0.00130 0.00311 -3.11383 D172 0.00394 0.00000 0.00090 -0.00103 -0.00013 0.00381 D173 -0.00324 -0.00003 0.00092 0.00131 0.00222 -0.00102 D174 3.11764 0.00000 0.00001 -0.00103 -0.00101 3.11663 D175 -0.00110 -0.00004 0.00010 -0.00106 -0.00096 -0.00206 D176 3.13546 -0.00003 0.00055 0.00022 0.00078 3.13624 D177 -3.13292 -0.00001 0.00052 0.00049 0.00101 -3.13191 D178 0.00364 0.00000 0.00098 0.00178 0.00275 0.00639 D179 0.00265 0.00001 -0.00087 -0.00196 -0.00284 -0.00018 D180 -3.11189 0.00010 -0.00673 0.00251 -0.00421 -3.11611 D181 -3.11970 -0.00002 -0.00002 0.00020 0.00017 -3.11953 D182 0.04894 0.00007 -0.00588 0.00467 -0.00121 0.04773 D183 -0.00093 0.00002 0.00047 0.00183 0.00230 0.00137 D184 3.11384 -0.00006 0.00630 -0.00265 0.00366 3.11750 D185 -3.13734 0.00001 -0.00000 0.00051 0.00051 -3.13683 D186 -0.02258 -0.00006 0.00584 -0.00397 0.00187 -0.02071 D187 1.65443 -0.00051 0.01131 -0.01061 0.00080 1.65523 D188 -2.30311 0.00031 0.03013 -0.01638 0.01364 -2.28947 D189 -0.34572 0.00005 0.02096 -0.00904 0.01194 -0.33378 D190 -1.45484 -0.00041 0.00430 -0.00523 -0.00084 -1.45568 D191 0.87079 0.00041 0.02312 -0.01101 0.01200 0.88280 D192 2.82819 0.00016 0.01395 -0.00367 0.01030 2.83849 D193 -2.22694 0.00003 -0.03557 -0.00027 -0.03583 -2.26277 D194 -0.10046 -0.00005 -0.03597 -0.00037 -0.03634 -0.13680 D195 2.01734 -0.00000 -0.03721 -0.00005 -0.03726 1.98008 D196 0.91629 0.00006 -0.02954 -0.00505 -0.03459 0.88170 D197 3.04277 -0.00002 -0.02994 -0.00516 -0.03510 3.00767 D198 -1.12262 0.00003 -0.03118 -0.00483 -0.03601 -1.15863 D199 -2.13725 0.00002 -0.01926 0.00294 -0.01632 -2.15357 D200 -0.01488 -0.00001 -0.01916 0.00274 -0.01643 -0.03130 D201 2.10652 0.00004 -0.01960 0.00323 -0.01636 2.09016 D202 1.01033 -0.00001 -0.01876 -0.00137 -0.02014 0.99020 D203 3.13271 -0.00004 -0.01867 -0.00158 -0.02024 3.11246 D204 -1.02908 0.00001 -0.01910 -0.00108 -0.02018 -1.04926 D205 -2.27144 0.00003 -0.03050 -0.00952 -0.04003 -2.31147 D206 -0.14339 -0.00005 -0.03151 -0.00925 -0.04076 -0.18416 D207 1.97057 -0.00001 -0.03227 -0.00972 -0.04198 1.92859 D208 0.86823 0.00005 -0.02403 -0.01556 -0.03959 0.82864 D209 2.99628 -0.00004 -0.02504 -0.01529 -0.04033 2.95595 D210 -1.17294 0.00001 -0.02579 -0.01576 -0.04155 -1.21449 D211 -1.84939 -0.00006 0.01592 -0.00598 0.00994 -1.83944 D212 0.26224 0.00001 0.01567 -0.00570 0.00997 0.27221 D213 2.39516 -0.00008 0.01509 -0.00589 0.00919 2.40436 D214 1.26068 0.00001 0.01356 0.00372 0.01729 1.27796 D215 -2.91088 0.00009 0.01331 0.00401 0.01732 -2.89356 D216 -0.77796 -0.00001 0.01273 0.00381 0.01654 -0.76142 Item Value Threshold Converged? Maximum Force 0.003520 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.165313 0.001800 NO RMS Displacement 0.031860 0.001200 NO Predicted change in Energy=-7.301712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:19:22 2025, MaxMem= 4026531840 cpu: 2.9 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.148169 4.978383 -0.696593 2 6 0 1.898742 5.028600 -1.446235 3 6 0 1.473228 6.498592 -1.514213 4 8 0 1.377004 7.169273 -0.469861 5 6 0 0.813237 4.155640 -0.777903 6 16 0 -0.725454 4.029273 -1.800132 7 1 0 3.231332 5.591777 0.103495 8 1 0 2.110115 4.636435 -2.443468 9 1 0 1.242572 3.159406 -0.638895 10 1 0 0.584298 4.564351 0.209986 11 7 0 -0.580119 9.036476 0.802064 12 6 0 -1.470090 8.064538 1.435450 13 6 0 -0.768251 7.331675 2.598981 14 8 0 -1.238512 7.346828 3.737060 15 6 0 -2.030994 7.121452 0.352908 16 16 0 -3.150221 5.798215 1.004187 17 1 0 0.144662 8.671331 0.188547 18 1 0 -2.278088 8.633084 1.896966 19 1 0 -2.581907 7.739849 -0.363106 20 1 0 -1.206597 6.652017 -0.187827 21 7 0 -2.839341 -3.580943 2.038947 22 6 0 -3.202325 -2.185268 1.847418 23 6 0 -4.028708 -1.952024 0.568150 24 8 0 -4.830608 -1.011312 0.517412 25 6 0 -1.907393 -1.326740 1.850308 26 6 0 -2.131325 0.145520 1.729313 27 7 0 -2.694464 0.927336 2.724565 28 6 0 -1.880189 1.016203 0.699563 29 6 0 -2.774106 2.200334 2.279775 30 7 0 -2.289133 2.289772 1.049236 31 1 0 -1.859041 -3.828161 2.078065 32 1 0 -3.856174 -1.871985 2.667065 33 1 0 -1.368854 -1.551833 2.779494 34 1 0 -1.264591 -1.642256 1.021757 35 1 0 -2.987164 0.613061 3.641254 36 1 0 -1.439170 0.810668 -0.264796 37 1 0 -3.173966 3.017672 2.861005 38 7 0 -7.365941 0.199360 -0.402600 39 6 0 -7.712761 0.399247 -1.798387 40 6 0 -8.570880 -0.728474 -2.411367 41 8 0 -8.847826 -0.715913 -3.611792 42 6 0 -6.455006 0.609702 -2.680186 43 6 0 -5.626715 1.788788 -2.285172 44 7 0 -5.861346 3.086509 -2.710189 45 6 0 -4.544782 1.885795 -1.448075 46 6 0 -4.945298 3.900627 -2.139615 47 7 0 -4.127935 3.201057 -1.363198 48 1 0 -6.524193 -0.335314 -0.184777 49 1 0 -8.337125 1.298217 -1.833522 50 1 0 -5.827467 -0.286815 -2.619932 51 1 0 -6.789929 0.692749 -3.717721 52 1 0 -6.587574 3.383639 -3.349540 53 1 0 -4.061474 1.096571 -0.893083 54 1 0 -4.902058 4.965919 -2.308983 55 30 0 -2.479316 3.955751 -0.256090 56 6 0 4.149085 4.103549 -0.995798 57 8 0 4.077000 3.314378 -1.940243 58 6 0 5.363205 4.160020 -0.085209 59 1 0 6.263688 4.235587 -0.701715 60 1 0 5.341294 4.993772 0.621545 61 1 0 5.427387 3.222942 0.478352 62 7 0 1.250083 7.017634 -2.728152 63 1 0 1.275866 6.449700 -3.563132 64 1 0 0.923696 7.972871 -2.811445 65 6 0 -0.702090 10.380855 0.972068 66 8 0 -1.560440 10.898574 1.692161 67 6 0 0.302887 11.223474 0.202191 68 1 0 0.848087 11.858447 0.907827 69 1 0 1.021180 10.630767 -0.370886 70 1 0 -0.238359 11.884724 -0.482523 71 7 0 0.380381 6.681272 2.284989 72 1 0 0.823744 6.758650 1.372340 73 1 0 0.906054 6.257439 3.038310 74 6 0 -3.777223 -4.495553 2.436735 75 8 0 -4.967860 -4.194488 2.513422 76 6 0 -3.258249 -5.880935 2.768593 77 1 0 -3.887003 -6.624570 2.271221 78 1 0 -2.216666 -6.035478 2.475212 79 1 0 -3.346001 -6.042142 3.848673 80 7 0 -3.775745 -2.772236 -0.466393 81 1 0 -3.179974 -3.581438 -0.357705 82 1 0 -4.301001 -2.670563 -1.324835 83 6 0 -7.923578 0.961713 0.589485 84 8 0 -8.833706 1.765383 0.377961 85 6 0 -7.363712 0.724321 1.980735 86 1 0 -8.093455 0.150830 2.564257 87 1 0 -6.415955 0.181455 1.968613 88 1 0 -7.232500 1.689887 2.477232 89 7 0 -8.990454 -1.685011 -1.556449 90 1 0 -8.746255 -1.653754 -0.577277 91 1 0 -9.581354 -2.431613 -1.895899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0684505 0.0270101 0.0235674 Leave Link 202 at Sun Jan 5 01:19:22 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7570.1026689565 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6804 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.17D-10 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 475 GePol: Fraction of low-weight points (<1% of avg) = 6.98% GePol: Cavity surface area = 863.289 Ang**2 GePol: Cavity volume = 970.437 Ang**3 Leave Link 301 at Sun Jan 5 01:19:22 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26950 LenP2D= 82673. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:19:23 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:19:23 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.002491 0.002667 -0.000541 Rot= 1.000000 0.000271 0.000215 -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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39278920538 Leave Link 401 at Sun Jan 5 01:19:26 2025, MaxMem= 4026531840 cpu: 67.3 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138883248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 6795. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 4229 2171. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 6795. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 5419 4196. E= -3298.68460870917 DIIS: error= 1.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68460870917 IErMin= 1 ErrMin= 1.41D-03 ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-03 BMatP= 2.64D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.760 Goal= None Shift= 0.000 GapD= 0.760 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.03D-04 MaxDP=7.70D-03 OVMax= 8.36D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-04 CP: 1.00D+00 E= -3298.68943292533 Delta-E= -0.004824216163 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68943292533 IErMin= 2 ErrMin= 2.08D-04 ErrMax= 2.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-05 BMatP= 2.64D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 Coeff-Com: -0.698D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.697D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=1.04D-03 DE=-4.82D-03 OVMax= 2.29D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 1.09D+00 E= -3298.68948051640 Delta-E= -0.000047591069 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68948051640 IErMin= 3 ErrMin= 1.78D-04 ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 3.53D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: -0.402D-01 0.537D+00 0.503D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.402D-01 0.536D+00 0.504D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=1.28D-03 DE=-4.76D-05 OVMax= 1.54D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.83D-06 CP: 1.00D+00 1.10D+00 6.35D-01 E= -3298.68949532659 Delta-E= -0.000014810192 Rises=F Damp=F DIIS: error= 9.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68949532659 IErMin= 4 ErrMin= 9.81D-05 ErrMax= 9.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-06 BMatP= 2.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.148D+00 0.333D+00 0.532D+00 Coeff: -0.124D-01 0.148D+00 0.333D+00 0.532D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=4.68D-04 DE=-1.48D-05 OVMax= 7.08D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 1.00D+00 1.10D+00 7.26D-01 6.71D-01 E= -3298.68949979725 Delta-E= -0.000004470658 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68949979725 IErMin= 5 ErrMin= 1.80D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 5.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-02 0.238D-01 0.110D+00 0.239D+00 0.629D+00 Coeff: -0.254D-02 0.238D-01 0.110D+00 0.239D+00 0.629D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.93D-07 MaxDP=1.10D-04 DE=-4.47D-06 OVMax= 1.49D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.57D-07 CP: 1.00D+00 1.10D+00 7.42D-01 7.17D-01 7.41D-01 E= -3298.68949997192 Delta-E= -0.000000174676 Rises=F Damp=F DIIS: error= 8.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68949997192 IErMin= 6 ErrMin= 8.46D-06 ErrMax= 8.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-08 BMatP= 2.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-03-0.121D-01 0.596D-02 0.451D-01 0.366D+00 0.594D+00 Coeff: 0.624D-03-0.121D-01 0.596D-02 0.451D-01 0.366D+00 0.594D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=3.82D-05 DE=-1.75D-07 OVMax= 6.24D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.10D+00 7.48D-01 7.23D-01 8.07D-01 CP: 6.88D-01 E= -3298.68950001745 Delta-E= -0.000000045522 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68950001745 IErMin= 7 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-09 BMatP= 5.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-03-0.798D-02-0.306D-02 0.108D-01 0.165D+00 0.325D+00 Coeff-Com: 0.510D+00 Coeff: 0.479D-03-0.798D-02-0.306D-02 0.108D-01 0.165D+00 0.325D+00 Coeff: 0.510D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.52D-08 MaxDP=8.02D-06 DE=-4.55D-08 OVMax= 9.17D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.37D-08 CP: 1.00D+00 1.10D+00 7.47D-01 7.27D-01 8.23D-01 CP: 6.94D-01 7.63D-01 E= -3298.68950002046 Delta-E= -0.000000003010 Rises=F Damp=F DIIS: error= 5.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68950002046 IErMin= 8 ErrMin= 5.00D-07 ErrMax= 5.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-10 BMatP= 3.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-03-0.231D-02-0.236D-02-0.894D-03 0.327D-01 0.825D-01 Coeff-Com: 0.257D+00 0.634D+00 Coeff: 0.155D-03-0.231D-02-0.236D-02-0.894D-03 0.327D-01 0.825D-01 Coeff: 0.257D+00 0.634D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=2.11D-06 DE=-3.01D-09 OVMax= 4.10D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 1.10D+00 7.48D-01 7.27D-01 8.28D-01 CP: 7.10D-01 8.19D-01 8.66D-01 E= -3298.68950002066 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68950002066 IErMin= 9 ErrMin= 3.10D-07 ErrMax= 3.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-11 BMatP= 3.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.177D-04-0.940D-03-0.252D-02-0.878D-02-0.567D-02 Coeff-Com: 0.691D-01 0.387D+00 0.561D+00 Coeff: 0.120D-04-0.177D-04-0.940D-03-0.252D-02-0.878D-02-0.567D-02 Coeff: 0.691D-01 0.387D+00 0.561D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.22D-06 DE=-2.06D-10 OVMax= 1.53D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.23D-09 CP: 1.00D+00 1.10D+00 7.48D-01 7.27D-01 8.28D-01 CP: 7.16D-01 8.43D-01 9.28D-01 6.67D-01 E= -3298.68950002059 Delta-E= 0.000000000071 Rises=F Damp=F DIIS: error= 8.54D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3298.68950002066 IErMin=10 ErrMin= 8.54D-08 ErrMax= 8.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-12 BMatP= 8.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.844D-05 0.217D-03-0.272D-03-0.125D-02-0.784D-02-0.111D-01 Coeff-Com: 0.107D-01 0.140D+00 0.293D+00 0.577D+00 Coeff: -0.844D-05 0.217D-03-0.272D-03-0.125D-02-0.784D-02-0.111D-01 Coeff: 0.107D-01 0.140D+00 0.293D+00 0.577D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.12D-09 MaxDP=3.02D-07 DE= 7.09D-11 OVMax= 4.71D-07 Error on total polarization charges = 0.01312 SCF Done: E(RB3LYP) = -3298.68950002 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0283 KE= 3.207781675406D+03 PE=-2.290901583581D+04 EE= 8.832441991426D+03 Leave Link 502 at Sun Jan 5 01:20:40 2025, MaxMem= 4026531840 cpu: 1666.5 elap: 74.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:20:40 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 26950 LenP2D= 82673. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 310 Leave Link 701 at Sun Jan 5 01:20:43 2025, MaxMem= 4026531840 cpu: 70.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:20:43 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:20:56 2025, MaxMem= 4026531840 cpu: 302.4 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.48655113D+00-9.16300982D+00-1.16503234D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000075991 0.000079988 -0.000058273 2 6 -0.000339877 -0.000138988 0.000033255 3 6 -0.000147225 0.000084905 0.000315478 4 8 0.000021933 0.000041360 -0.000055538 5 6 0.000033064 0.000064261 0.000036177 6 16 0.000267243 0.000110832 -0.000098837 7 1 -0.000001410 -0.000096169 0.000039511 8 1 0.000022984 0.000021197 0.000006293 9 1 0.000000978 0.000010177 0.000020705 10 1 -0.000001500 -0.000004326 -0.000037653 11 7 -0.000208767 -0.000321017 -0.000176316 12 6 0.000269673 0.000299314 -0.000007525 13 6 -0.000207977 -0.000043757 0.000031139 14 8 0.000151084 0.000039296 0.000020458 15 6 -0.000031555 -0.000134081 0.000120070 16 16 -0.000012909 0.000121780 -0.000270700 17 1 0.000033156 -0.000019269 0.000085661 18 1 0.000007962 0.000041122 -0.000040290 19 1 -0.000019215 -0.000040069 -0.000040647 20 1 0.000007149 0.000027697 -0.000021396 21 7 0.000064564 0.000147605 -0.000020224 22 6 -0.000032025 0.000085299 -0.000038219 23 6 0.000108854 -0.000526566 0.000001198 24 8 0.000096512 0.000088639 -0.000014534 25 6 0.000032819 -0.000051485 0.000033907 26 6 -0.000101750 0.000043599 0.000009154 27 7 0.000189089 0.000067074 -0.000029502 28 6 0.000069682 0.000036476 0.000174028 29 6 -0.000127723 0.000165118 0.000036266 30 7 0.000106775 -0.000191970 -0.000249686 31 1 -0.000001041 0.000039305 -0.000020694 32 1 0.000036413 0.000016712 0.000010587 33 1 -0.000004002 -0.000036623 -0.000008648 34 1 0.000040493 -0.000011240 0.000017700 35 1 0.000002097 -0.000060046 0.000018358 36 1 0.000030130 0.000026803 0.000021519 37 1 -0.000041417 0.000002784 -0.000018729 38 7 -0.000255405 -0.000058595 0.000023222 39 6 -0.000030781 0.000093380 0.000045433 40 6 -0.000013885 0.000009652 0.000097051 41 8 0.000043210 0.000010216 -0.000052870 42 6 0.000052469 -0.000097680 -0.000021592 43 6 0.000044463 0.000059543 -0.000164298 44 7 -0.000110755 0.000060293 0.000072603 45 6 0.000092726 -0.000066991 0.000212177 46 6 -0.000075556 -0.000106200 -0.000044181 47 7 -0.000215444 0.000274049 0.000109738 48 1 -0.000035334 -0.000048959 -0.000066719 49 1 0.000004308 -0.000038843 -0.000032524 50 1 -0.000013846 0.000062205 0.000022275 51 1 -0.000027002 -0.000059102 -0.000069112 52 1 -0.000020824 0.000003809 0.000060434 53 1 -0.000042388 0.000027467 0.000008460 54 1 -0.000010834 0.000001665 -0.000000845 55 30 0.000054991 -0.000416222 0.000065033 56 6 0.000227901 0.000146102 -0.000246085 57 8 -0.000055578 -0.000081353 0.000150769 58 6 -0.000088405 -0.000047138 0.000102486 59 1 -0.000017682 0.000011757 -0.000014157 60 1 0.000015196 -0.000012284 0.000003598 61 1 0.000042293 -0.000007300 -0.000013562 62 7 -0.000091785 -0.000066995 -0.000157768 63 1 0.000012214 0.000030408 0.000008866 64 1 0.000061365 0.000015010 -0.000003843 65 6 0.000221088 0.000110575 0.000308217 66 8 -0.000021822 -0.000093435 -0.000124962 67 6 -0.000045501 -0.000072116 -0.000111396 68 1 -0.000018335 -0.000011191 0.000011865 69 1 -0.000009302 0.000029872 -0.000003913 70 1 -0.000000038 0.000018535 -0.000002345 71 7 0.000081748 0.000133907 0.000009501 72 1 -0.000149245 -0.000034586 -0.000004507 73 1 -0.000009006 -0.000056657 -0.000029066 74 6 -0.000241519 -0.000160318 -0.000221595 75 8 0.000100422 0.000023266 0.000097782 76 6 0.000048655 0.000038452 0.000115580 77 1 -0.000004653 0.000025613 -0.000004236 78 1 0.000002053 -0.000012126 0.000002384 79 1 -0.000001619 -0.000013077 -0.000005604 80 7 -0.000074735 0.000110367 0.000073089 81 1 0.000079561 0.000051280 0.000050638 82 1 0.000011055 -0.000017729 0.000000648 83 6 0.000788904 0.000683588 -0.000333344 84 8 -0.000392689 -0.000207314 0.000193365 85 6 -0.000203201 -0.000322007 0.000036018 86 1 0.000016020 0.000032053 0.000104099 87 1 -0.000107399 0.000005093 -0.000014287 88 1 -0.000024539 0.000034151 -0.000049562 89 7 -0.000027695 0.000011241 0.000001741 90 1 0.000023086 0.000001730 -0.000006342 91 1 0.000022820 0.000007202 -0.000012414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788904 RMS 0.000127635 Leave Link 716 at Sun Jan 5 01:20:56 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 0.001414783 RMS 0.000195541 Search for a local minimum. Step number 83 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19554D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 62 63 56 68 66 69 72 73 74 75 76 77 78 79 80 81 82 83 DE= -5.81D-05 DEPred=-7.30D-05 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 2.4253D-01 6.2399D-01 Trust test= 7.96D-01 RLast= 2.08D-01 DXMaxT set to 2.43D-01 ITU= 1 1 -1 -1 1 1 1 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 ITU= 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00026 0.00061 0.00137 0.00216 0.00262 Eigenvalues --- 0.00310 0.00383 0.00427 0.00449 0.00497 Eigenvalues --- 0.00527 0.00538 0.00561 0.00625 0.00661 Eigenvalues --- 0.00709 0.00734 0.00877 0.00941 0.00965 Eigenvalues --- 0.01027 0.01258 0.01327 0.01339 0.01361 Eigenvalues --- 0.01453 0.01459 0.01494 0.01514 0.01596 Eigenvalues --- 0.01760 0.01795 0.01980 0.02074 0.02090 Eigenvalues --- 0.02104 0.02176 0.02190 0.02212 0.02267 Eigenvalues --- 0.02278 0.02338 0.02379 0.02410 0.02416 Eigenvalues --- 0.02456 0.02478 0.02533 0.02538 0.02581 Eigenvalues --- 0.02631 0.02907 0.03003 0.03099 0.03296 Eigenvalues --- 0.03401 0.03561 0.03708 0.03760 0.03990 Eigenvalues --- 0.04164 0.04180 0.04356 0.04694 0.04746 Eigenvalues --- 0.04804 0.05004 0.05038 0.05316 0.05391 Eigenvalues --- 0.05441 0.05659 0.05910 0.05969 0.06085 Eigenvalues --- 0.06118 0.06322 0.06455 0.06556 0.06681 Eigenvalues --- 0.06755 0.06954 0.06958 0.07018 0.07113 Eigenvalues --- 0.07531 0.07577 0.07594 0.07604 0.07908 Eigenvalues --- 0.08058 0.09553 0.09675 0.09737 0.10335 Eigenvalues --- 0.11119 0.11505 0.11735 0.12342 0.12724 Eigenvalues --- 0.12840 0.13073 0.14060 0.14289 0.14681 Eigenvalues --- 0.14820 0.15049 0.15448 0.15720 0.15830 Eigenvalues --- 0.15870 0.15916 0.15923 0.15951 0.15962 Eigenvalues --- 0.15975 0.15989 0.15992 0.15997 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16018 Eigenvalues --- 0.16020 0.16033 0.16043 0.16062 0.16080 Eigenvalues --- 0.16127 0.16145 0.16179 0.16308 0.16486 Eigenvalues --- 0.16848 0.17192 0.17509 0.17989 0.18349 Eigenvalues --- 0.18744 0.19161 0.19957 0.20679 0.21023 Eigenvalues --- 0.21287 0.22067 0.22161 0.22417 0.22573 Eigenvalues --- 0.22832 0.22985 0.23059 0.23430 0.23610 Eigenvalues --- 0.23791 0.23914 0.24083 0.24709 0.24847 Eigenvalues --- 0.24967 0.25014 0.25045 0.25062 0.25159 Eigenvalues --- 0.25259 0.25395 0.25502 0.25566 0.25850 Eigenvalues --- 0.25970 0.26295 0.27171 0.28761 0.28968 Eigenvalues --- 0.29294 0.29348 0.29519 0.29868 0.30144 Eigenvalues --- 0.31223 0.31258 0.31515 0.31552 0.31567 Eigenvalues --- 0.31939 0.32219 0.32970 0.33323 0.33483 Eigenvalues --- 0.33945 0.34643 0.34720 0.34800 0.34806 Eigenvalues --- 0.34809 0.34812 0.34813 0.34814 0.34816 Eigenvalues --- 0.34821 0.34840 0.34910 0.35374 0.35752 Eigenvalues --- 0.35812 0.35949 0.35974 0.36000 0.36028 Eigenvalues --- 0.36041 0.36063 0.36073 0.36101 0.36114 Eigenvalues --- 0.36127 0.36144 0.36266 0.36440 0.36527 Eigenvalues --- 0.37688 0.38921 0.41024 0.43242 0.43978 Eigenvalues --- 0.45063 0.45653 0.45967 0.45971 0.45975 Eigenvalues --- 0.46009 0.46015 0.46041 0.46306 0.47500 Eigenvalues --- 0.48141 0.48368 0.51210 0.51269 0.51337 Eigenvalues --- 0.51479 0.51505 0.52375 0.53539 0.54074 Eigenvalues --- 0.54328 0.54722 0.54860 0.55199 0.56141 Eigenvalues --- 0.56321 0.57213 0.57650 0.58421 0.61582 Eigenvalues --- 0.73955 0.91308 0.91476 0.91798 0.93694 Eigenvalues --- 0.95249 0.97224 0.97609 1.03014 1.30723 Eigenvalues --- 1.63171 2.67445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.63167885D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -5.81D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2568927609D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.14D-05 Info= 0 Equed=N FErr= 1.80D-11 BErr= 4.48D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.03249 -0.86193 0.32038 1.03520 -1.50249 RFO-DIIS coefs: 0.92606 0.28530 -0.27452 -0.13231 0.17183 Iteration 1 RMS(Cart)= 0.04174112 RMS(Int)= 0.00020465 Iteration 2 RMS(Cart)= 0.00065929 RMS(Int)= 0.00004006 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00004006 ITry= 1 IFail=0 DXMaxC= 1.70D-01 DCOld= 1.00D+10 DXMaxT= 2.43D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75508 0.00016 -0.00017 0.00037 0.00020 2.75528 R2 1.91162 -0.00003 0.00005 -0.00007 -0.00002 1.91160 R3 2.57495 0.00009 0.00009 0.00011 0.00021 2.57516 R4 2.89477 0.00014 0.00005 -0.00014 -0.00009 2.89468 R5 2.91964 -0.00025 0.00075 -0.00081 -0.00006 2.91958 R6 2.06400 -0.00001 -0.00008 -0.00008 -0.00016 2.06384 R7 2.35250 -0.00002 -0.00061 0.00015 -0.00046 2.35204 R8 2.53029 0.00013 0.00037 -0.00005 0.00031 2.53060 R9 3.49905 -0.00010 -0.00048 0.00003 -0.00045 3.49860 R10 2.06675 -0.00001 0.00005 -0.00006 -0.00001 2.06675 R11 2.06610 -0.00003 0.00017 -0.00015 0.00002 2.06612 R12 4.41788 -0.00000 -0.00123 0.00105 -0.00018 4.41769 R13 2.76307 -0.00027 0.00147 -0.00138 0.00008 2.76315 R14 1.92255 -0.00002 -0.00026 0.00017 -0.00009 1.92246 R15 2.57109 -0.00002 0.00042 -0.00049 -0.00007 2.57102 R16 2.91745 -0.00005 0.00005 0.00013 0.00018 2.91763 R17 2.91283 0.00005 -0.00147 0.00130 -0.00017 2.91266 R18 2.06067 -0.00000 -0.00007 0.00014 0.00007 2.06074 R19 2.32720 -0.00004 -0.00035 0.00027 -0.00008 2.32713 R20 2.56403 -0.00008 0.00014 0.00019 0.00033 2.56435 R21 3.49869 -0.00009 -0.00073 0.00036 -0.00037 3.49832 R22 2.06888 0.00001 -0.00002 -0.00000 -0.00002 2.06886 R23 2.06352 0.00000 -0.00013 0.00025 0.00012 2.06364 R24 4.40476 -0.00013 0.00052 0.00077 0.00129 4.40605 R25 2.74911 -0.00010 0.00030 -0.00045 -0.00016 2.74896 R26 1.91193 -0.00001 -0.00000 0.00008 0.00008 1.91201 R27 2.58718 0.00013 -0.00007 0.00025 0.00018 2.58736 R28 2.91155 -0.00024 0.00022 -0.00019 0.00003 2.91158 R29 2.93603 -0.00009 -0.00029 0.00038 0.00009 2.93612 R30 2.06792 -0.00001 -0.00020 0.00021 0.00001 2.06793 R31 2.33789 0.00001 -0.00032 0.00014 -0.00018 2.33771 R32 2.54027 -0.00018 0.00037 -0.00039 -0.00002 2.54026 R33 2.82344 0.00025 0.00018 -0.00016 0.00003 2.82347 R34 2.07360 -0.00000 -0.00012 0.00017 0.00005 2.07365 R35 2.06944 0.00001 -0.00020 0.00020 0.00001 2.06944 R36 2.61772 0.00001 0.00045 -0.00051 -0.00006 2.61766 R37 2.59212 -0.00002 -0.00010 0.00006 -0.00004 2.59208 R38 2.55267 0.00013 -0.00001 -0.00014 -0.00014 2.55253 R39 1.91298 0.00003 -0.00004 0.00001 -0.00002 1.91296 R40 2.61267 0.00004 0.00008 0.00015 0.00022 2.61289 R41 2.04119 -0.00001 0.00006 -0.00009 -0.00003 2.04116 R42 2.50517 0.00006 -0.00009 -0.00002 -0.00012 2.50505 R43 2.04034 0.00001 -0.00002 0.00003 0.00002 2.04036 R44 4.01563 0.00012 -0.00369 -0.00039 -0.00408 4.01154 R45 2.74399 -0.00018 -0.00005 0.00015 0.00010 2.74409 R46 1.92888 -0.00002 0.00009 0.00006 0.00015 1.92903 R47 2.58856 0.00004 0.00004 -0.00009 -0.00005 2.58851 R48 2.91770 -0.00007 0.00029 -0.00010 0.00019 2.91788 R49 2.92987 0.00008 0.00046 -0.00065 -0.00019 2.92969 R50 2.06941 -0.00003 -0.00021 0.00019 -0.00002 2.06939 R51 2.32818 0.00004 -0.00004 0.00002 -0.00002 2.32816 R52 2.55070 -0.00004 -0.00002 -0.00001 -0.00003 2.55067 R53 2.82345 0.00004 -0.00015 0.00001 -0.00014 2.82331 R54 2.07111 -0.00006 -0.00022 0.00016 -0.00006 2.07105 R55 2.06625 0.00007 -0.00003 0.00017 0.00014 2.06639 R56 2.61832 -0.00018 0.00012 -0.00003 0.00009 2.61842 R57 2.59156 0.00048 -0.00036 0.00012 -0.00023 2.59133 R58 2.55462 -0.00029 0.00022 -0.00005 0.00017 2.55479 R59 1.91270 -0.00002 0.00002 -0.00004 -0.00001 1.91269 R60 2.61225 0.00017 0.00019 -0.00006 0.00013 2.61238 R61 2.03922 -0.00004 -0.00010 0.00006 -0.00005 2.03918 R62 2.50722 0.00006 -0.00012 -0.00008 -0.00020 2.50702 R63 2.04003 0.00000 0.00002 -0.00003 -0.00002 2.04001 R64 4.01459 0.00022 -0.00248 0.00307 0.00059 4.01518 R65 2.32978 -0.00006 0.00007 -0.00006 0.00001 2.32979 R66 2.86993 0.00001 0.00012 -0.00022 -0.00010 2.86982 R67 2.06721 -0.00001 -0.00007 0.00017 0.00010 2.06731 R68 2.06588 -0.00001 -0.00009 0.00007 -0.00002 2.06586 R69 2.06995 0.00000 0.00006 -0.00019 -0.00013 2.06982 R70 1.90891 -0.00003 -0.00003 0.00007 0.00004 1.90895 R71 1.91408 -0.00000 -0.00005 0.00007 0.00002 1.91411 R72 2.33236 -0.00010 -0.00008 0.00016 0.00008 2.33244 R73 2.87381 -0.00002 0.00009 -0.00003 0.00006 2.87387 R74 2.06867 -0.00001 0.00005 0.00008 0.00014 2.06881 R75 2.06635 -0.00002 -0.00002 0.00002 0.00000 2.06635 R76 2.06926 0.00001 -0.00006 -0.00008 -0.00014 2.06912 R77 1.92296 -0.00007 0.00000 0.00017 0.00017 1.92313 R78 1.91176 -0.00000 0.00022 -0.00010 0.00012 1.91188 R79 2.32531 -0.00009 0.00002 -0.00006 -0.00004 2.32528 R80 2.86513 0.00000 0.00009 -0.00013 -0.00004 2.86509 R81 2.06638 -0.00001 -0.00026 0.00012 -0.00014 2.06624 R82 2.06565 0.00000 -0.00002 0.00005 0.00003 2.06567 R83 2.07032 -0.00001 0.00027 -0.00021 0.00006 2.07038 R84 1.90999 0.00001 -0.00000 0.00003 0.00002 1.91002 R85 1.91148 -0.00001 0.00002 -0.00001 0.00001 1.91149 R86 2.32902 0.00012 0.00020 -0.00010 0.00009 2.32911 R87 2.86926 -0.00001 0.00024 -0.00025 -0.00001 2.86925 R88 2.07174 0.00003 -0.00001 -0.00003 -0.00004 2.07170 R89 2.06413 -0.00010 -0.00006 0.00001 -0.00005 2.06408 R90 2.06668 0.00000 -0.00005 0.00009 0.00004 2.06671 R91 1.90796 -0.00000 -0.00002 0.00000 -0.00002 1.90794 R92 1.91022 -0.00001 0.00001 -0.00001 0.00001 1.91022 A1 2.04457 -0.00001 0.00007 0.00086 0.00096 2.04553 A2 2.13971 0.00011 -0.00123 0.00067 -0.00053 2.13918 A3 2.09739 -0.00009 0.00106 -0.00157 -0.00049 2.09690 A4 1.86913 0.00002 0.00235 -0.00138 0.00097 1.87010 A5 1.93931 0.00014 -0.00065 0.00069 0.00004 1.93935 A6 1.86633 -0.00007 -0.00007 -0.00066 -0.00073 1.86560 A7 1.94576 -0.00015 -0.00038 0.00083 0.00044 1.94620 A8 1.93670 0.00004 -0.00104 0.00021 -0.00083 1.93587 A9 1.90504 0.00002 -0.00018 0.00024 0.00006 1.90510 A10 2.09582 0.00014 0.00116 -0.00005 0.00112 2.09694 A11 2.04712 -0.00014 -0.00045 -0.00052 -0.00096 2.04616 A12 2.13987 0.00001 -0.00068 0.00048 -0.00019 2.13968 A13 1.96449 -0.00033 -0.00073 0.00014 -0.00059 1.96389 A14 1.86905 0.00022 -0.00040 0.00014 -0.00025 1.86880 A15 1.90367 -0.00005 -0.00031 0.00027 -0.00003 1.90364 A16 1.91157 0.00009 0.00059 -0.00023 0.00037 1.91194 A17 1.92872 0.00011 0.00057 -0.00040 0.00017 1.92889 A18 1.88375 -0.00003 0.00027 0.00009 0.00037 1.88412 A19 1.83480 -0.00064 0.00341 -0.00187 0.00154 1.83634 A20 2.04460 -0.00002 -0.00044 0.00008 0.00004 2.04464 A21 2.15092 -0.00001 -0.00012 -0.00035 -0.00006 2.15087 A22 2.08732 0.00003 -0.00047 0.00028 0.00022 2.08753 A23 1.94477 -0.00001 -0.00107 0.00073 -0.00034 1.94443 A24 1.90071 -0.00019 -0.00026 -0.00057 -0.00084 1.89988 A25 1.86269 0.00008 0.00063 -0.00059 0.00004 1.86273 A26 1.98700 0.00004 0.00192 -0.00113 0.00079 1.98779 A27 1.83939 -0.00002 -0.00095 0.00108 0.00014 1.83953 A28 1.92475 0.00010 -0.00037 0.00057 0.00021 1.92496 A29 2.11419 0.00027 -0.00096 0.00142 0.00047 2.11466 A30 2.02416 -0.00030 0.00129 -0.00154 -0.00025 2.02391 A31 2.14483 0.00003 -0.00035 0.00013 -0.00021 2.14462 A32 1.99348 0.00058 -0.00154 0.00174 0.00021 1.99369 A33 1.87218 0.00001 -0.00053 0.00010 -0.00044 1.87174 A34 1.91355 -0.00027 0.00155 -0.00070 0.00086 1.91440 A35 1.90664 -0.00013 0.00062 -0.00129 -0.00068 1.90596 A36 1.90005 -0.00026 -0.00015 0.00041 0.00026 1.90031 A37 1.87430 0.00003 0.00013 -0.00039 -0.00026 1.87404 A38 1.77292 -0.00141 0.00274 -0.00064 0.00210 1.77502 A39 2.07290 -0.00004 -0.00029 0.00032 0.00003 2.07293 A40 2.10393 0.00001 0.00066 -0.00102 -0.00036 2.10357 A41 2.08207 0.00003 -0.00056 0.00041 -0.00015 2.08191 A42 1.96967 -0.00019 0.00080 -0.00058 0.00022 1.96989 A43 1.89856 -0.00001 -0.00057 0.00083 0.00026 1.89882 A44 1.90195 0.00003 0.00071 -0.00124 -0.00052 1.90142 A45 1.94435 0.00009 -0.00150 0.00087 -0.00063 1.94372 A46 1.83184 0.00010 0.00003 0.00032 0.00035 1.83219 A47 1.91602 -0.00003 0.00061 -0.00030 0.00032 1.91634 A48 2.09073 0.00002 -0.00063 0.00050 -0.00013 2.09060 A49 2.03275 -0.00010 0.00041 -0.00046 -0.00004 2.03271 A50 2.15840 0.00008 0.00015 -0.00010 0.00006 2.15846 A51 2.00362 0.00059 0.00063 -0.00057 0.00007 2.00368 A52 1.87263 -0.00013 0.00098 -0.00075 0.00023 1.87286 A53 1.90563 -0.00022 -0.00100 0.00092 -0.00007 1.90556 A54 1.92225 -0.00024 -0.00073 -0.00022 -0.00096 1.92130 A55 1.88663 -0.00009 0.00000 0.00078 0.00079 1.88742 A56 1.86868 0.00006 0.00007 -0.00014 -0.00007 1.86861 A57 2.16384 0.00008 0.00014 -0.00094 -0.00080 2.16304 A58 2.29005 0.00003 -0.00002 0.00080 0.00078 2.29083 A59 1.82921 -0.00011 -0.00009 0.00014 0.00005 1.82926 A60 1.89576 0.00008 -0.00019 0.00031 0.00012 1.89588 A61 2.20549 -0.00009 0.00092 -0.00092 0.00000 2.20550 A62 2.18181 0.00001 -0.00075 0.00064 -0.00012 2.18169 A63 1.91844 0.00015 0.00019 -0.00041 -0.00023 1.91821 A64 2.24491 -0.00005 0.00023 0.00017 0.00040 2.24532 A65 2.11982 -0.00009 -0.00041 0.00023 -0.00017 2.11965 A66 1.92586 -0.00005 0.00026 -0.00038 -0.00013 1.92573 A67 2.16273 0.00003 0.00017 -0.00005 0.00013 2.16287 A68 2.19457 0.00002 -0.00045 0.00043 -0.00001 2.19456 A69 1.85545 -0.00007 -0.00017 0.00032 0.00017 1.85562 A70 2.20595 0.00030 -0.00095 0.00020 -0.00072 2.20523 A71 2.20228 -0.00018 0.00031 0.00009 0.00047 2.20275 A72 2.06486 -0.00006 -0.00020 0.00073 0.00058 2.06545 A73 2.12039 -0.00001 0.00043 -0.00044 0.00003 2.12042 A74 2.06313 0.00008 0.00112 -0.00045 0.00071 2.06384 A75 1.99746 -0.00005 -0.00025 0.00062 0.00036 1.99782 A76 1.95156 0.00032 -0.00018 0.00003 -0.00015 1.95142 A77 1.85462 -0.00009 0.00075 -0.00007 0.00068 1.85530 A78 1.90098 -0.00021 -0.00019 -0.00035 -0.00054 1.90044 A79 1.84416 0.00007 -0.00051 0.00008 -0.00043 1.84373 A80 1.91012 -0.00005 0.00042 -0.00032 0.00010 1.91022 A81 2.09939 -0.00006 -0.00015 -0.00012 -0.00027 2.09912 A82 2.02518 0.00003 0.00003 0.00018 0.00021 2.02540 A83 2.15854 0.00003 0.00013 -0.00008 0.00005 2.15859 A84 1.98940 0.00013 -0.00019 0.00040 0.00021 1.98960 A85 1.89884 0.00021 0.00006 0.00035 0.00041 1.89925 A86 1.87707 -0.00029 0.00054 -0.00075 -0.00020 1.87686 A87 1.88975 -0.00011 -0.00117 0.00010 -0.00107 1.88868 A88 1.93986 0.00005 -0.00006 0.00046 0.00041 1.94027 A89 1.86469 0.00001 0.00090 -0.00062 0.00028 1.86498 A90 2.17021 -0.00053 0.00083 -0.00033 0.00050 2.17071 A91 2.28440 0.00045 -0.00092 0.00042 -0.00050 2.28390 A92 1.82821 0.00009 0.00009 -0.00009 0.00000 1.82822 A93 1.89635 -0.00001 -0.00028 0.00016 -0.00012 1.89623 A94 2.20212 0.00001 0.00043 -0.00029 0.00014 2.20227 A95 2.18465 0.00000 -0.00014 0.00011 -0.00003 2.18462 A96 1.92057 -0.00023 0.00020 -0.00008 0.00011 1.92068 A97 2.23387 0.00011 -0.00066 0.00052 -0.00015 2.23372 A98 2.12850 0.00012 0.00039 -0.00040 -0.00001 2.12849 A99 1.92507 0.00023 0.00026 -0.00016 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3.10805 D159 -3.13330 -0.00003 -0.00252 0.00180 -0.00071 -3.13401 D160 -0.02270 0.00000 0.00053 0.00224 0.00277 -0.01993 D161 -1.48440 0.00043 0.02138 0.00099 0.02237 -1.46203 D162 1.62349 0.00041 0.02163 0.00125 0.02288 1.64637 D163 2.68314 0.00016 0.02227 0.00022 0.02249 2.70563 D164 -0.49216 0.00014 0.02252 0.00048 0.02300 -0.46916 D165 0.64017 0.00018 0.02191 0.00065 0.02256 0.66273 D166 -2.53513 0.00016 0.02217 0.00091 0.02308 -2.51205 D167 3.11708 0.00001 -0.00066 0.00118 0.00052 3.11760 D168 -0.03641 0.00004 0.00057 -0.00059 -0.00003 -0.03643 D169 0.00184 0.00001 -0.00084 0.00097 0.00013 0.00197 D170 3.13153 0.00005 0.00039 -0.00081 -0.00042 3.13112 D171 -3.11383 -0.00006 0.00013 -0.00067 -0.00054 -3.11437 D172 0.00381 0.00003 -0.00380 0.00113 -0.00268 0.00113 D173 -0.00102 -0.00009 0.00036 -0.00045 -0.00009 -0.00111 D174 3.11663 0.00001 -0.00357 0.00135 -0.00223 3.11440 D175 -0.00206 0.00008 0.00105 -0.00117 -0.00013 -0.00219 D176 3.13624 -0.00001 0.00231 -0.00197 0.00033 3.13657 D177 -3.13191 0.00004 -0.00017 0.00058 0.00041 -3.13149 D178 0.00639 -0.00005 0.00109 -0.00022 0.00087 0.00726 D179 -0.00018 0.00014 0.00025 -0.00024 0.00002 -0.00017 D180 -3.11611 0.00016 0.00141 0.00247 0.00385 -3.11226 D181 -3.11953 0.00004 0.00392 -0.00192 0.00201 -3.11752 D182 0.04773 0.00007 0.00508 0.00078 0.00584 0.05357 D183 0.00137 -0.00013 -0.00079 0.00086 0.00007 0.00144 D184 3.11750 -0.00012 -0.00198 -0.00186 -0.00386 3.11363 D185 -3.13683 -0.00004 -0.00209 0.00168 -0.00041 -3.13724 D186 -0.02071 -0.00003 -0.00328 -0.00104 -0.00434 -0.02505 D187 1.65523 0.00039 -0.03496 -0.00002 -0.03493 1.62030 D188 -2.28947 -0.00029 -0.04050 -0.00083 -0.04139 -2.33087 D189 -0.33378 0.00035 -0.03226 -0.00271 -0.03496 -0.36875 D190 -1.45568 0.00041 -0.03355 0.00323 -0.03027 -1.48595 D191 0.88280 -0.00028 -0.03909 0.00242 -0.03673 0.84607 D192 2.83849 0.00037 -0.03085 0.00054 -0.03030 2.80819 D193 -2.26277 -0.00003 0.00786 0.00146 0.00932 -2.25345 D194 -0.13680 -0.00005 0.00771 0.00100 0.00871 -0.12809 D195 1.98008 -0.00001 0.00749 0.00163 0.00912 1.98920 D196 0.88170 0.00006 0.00873 0.00119 0.00992 0.89162 D197 3.00767 0.00005 0.00858 0.00073 0.00931 3.01698 D198 -1.15863 0.00008 0.00836 0.00136 0.00972 -1.14891 D199 -2.15357 -0.00004 0.01200 0.00090 0.01290 -2.14067 D200 -0.03130 -0.00004 0.01179 0.00063 0.01242 -0.01888 D201 2.09016 -0.00002 0.01148 0.00142 0.01290 2.10306 D202 0.99020 0.00004 0.01285 0.00133 0.01419 1.00439 D203 3.11246 0.00004 0.01265 0.00107 0.01371 3.12618 D204 -1.04926 0.00006 0.01234 0.00186 0.01419 -1.03506 D205 -2.31147 -0.00004 -0.01119 -0.00127 -0.01246 -2.32392 D206 -0.18416 -0.00005 -0.01073 -0.00179 -0.01253 -0.19668 D207 1.92859 -0.00003 -0.01205 -0.00132 -0.01337 1.91522 D208 0.82864 0.00005 -0.00782 -0.00331 -0.01113 0.81751 D209 2.95595 0.00003 -0.00736 -0.00384 -0.01120 2.94475 D210 -1.21449 0.00005 -0.00868 -0.00336 -0.01204 -1.22653 D211 -1.83944 0.00011 0.00030 -0.00306 -0.00275 -1.84220 D212 0.27221 0.00015 -0.00046 -0.00239 -0.00285 0.26936 D213 2.40436 0.00012 -0.00026 -0.00255 -0.00282 2.40154 D214 1.27796 -0.00021 -0.00114 -0.00558 -0.00673 1.27124 D215 -2.89356 -0.00017 -0.00191 -0.00492 -0.00683 -2.90039 D216 -0.76142 -0.00019 -0.00171 -0.00507 -0.00679 -0.76821 Item Value Threshold Converged? Maximum Force 0.001415 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.170413 0.001800 NO RMS Displacement 0.041814 0.001200 NO Predicted change in Energy=-3.770757D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:20:56 2025, MaxMem= 4026531840 cpu: 3.0 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.133176 4.953148 -0.714620 2 6 0 1.880448 5.018869 -1.457732 3 6 0 1.467889 6.492833 -1.518059 4 8 0 1.377382 7.159936 -0.471197 5 6 0 0.790264 4.152422 -0.788619 6 16 0 -0.754050 4.046651 -1.804255 7 1 0 3.223909 5.555552 0.092945 8 1 0 2.083867 4.629666 -2.457684 9 1 0 1.211180 3.151553 -0.657407 10 1 0 0.570031 4.557982 0.202552 11 7 0 -0.556488 9.037131 0.814161 12 6 0 -1.459857 8.072578 1.439926 13 6 0 -0.768000 7.321663 2.598037 14 8 0 -1.239051 7.332226 3.735797 15 6 0 -2.032580 7.146277 0.349239 16 16 0 -3.173023 5.835302 0.987829 17 1 0 0.160945 8.667218 0.194972 18 1 0 -2.260282 8.648519 1.905533 19 1 0 -2.573322 7.778545 -0.362382 20 1 0 -1.214767 6.668894 -0.194652 21 7 0 -2.820736 -3.551406 2.065765 22 6 0 -3.193075 -2.160147 1.861145 23 6 0 -4.011831 -1.942538 0.574224 24 8 0 -4.817720 -1.006218 0.509617 25 6 0 -1.905014 -1.291271 1.866326 26 6 0 -2.140087 0.178763 1.739349 27 7 0 -2.715035 0.958279 2.729597 28 6 0 -1.887587 1.049545 0.710047 29 6 0 -2.802264 2.229595 2.281656 30 7 0 -2.309333 2.320496 1.054461 31 1 0 -1.838843 -3.790606 2.114637 32 1 0 -3.855122 -1.846337 2.673988 33 1 0 -1.368836 -1.507938 2.798903 34 1 0 -1.255925 -1.605223 1.042088 35 1 0 -3.010853 0.643643 3.645148 36 1 0 -1.437309 0.846198 -0.250470 37 1 0 -3.212348 3.044940 2.858561 38 7 0 -7.369563 0.174731 -0.427752 39 6 0 -7.711898 0.382305 -1.823581 40 6 0 -8.551026 -0.751514 -2.451669 41 8 0 -8.827477 -0.727722 -3.652025 42 6 0 -6.452532 0.617341 -2.696655 43 6 0 -5.642017 1.803684 -2.287038 44 7 0 -5.906254 3.105486 -2.681243 45 6 0 -4.551379 1.903358 -1.461837 46 6 0 -4.997932 3.924412 -2.105011 47 7 0 -4.157789 3.224170 -1.354119 48 1 0 -6.518605 -0.345192 -0.209637 49 1 0 -8.348538 1.272754 -1.854779 50 1 0 -5.812641 -0.270628 -2.640454 51 1 0 -6.783253 0.704603 -3.735267 52 1 0 -6.645878 3.402405 -3.305140 53 1 0 -4.047568 1.112017 -0.928565 54 1 0 -4.976749 4.993704 -2.251798 55 30 0 -2.503674 3.979779 -0.255259 56 6 0 4.127617 4.076226 -1.029396 57 8 0 4.045753 3.298240 -1.982294 58 6 0 5.346797 4.115093 -0.124757 59 1 0 6.243742 4.202460 -0.744943 60 1 0 5.328998 4.935538 0.597502 61 1 0 5.414105 3.167570 0.420544 62 7 0 1.251074 7.019458 -2.730060 63 1 0 1.272560 6.455207 -3.567680 64 1 0 0.933362 7.977970 -2.809335 65 6 0 -0.650198 10.380611 1.007320 66 8 0 -1.494963 10.903183 1.739932 67 6 0 0.367493 11.215709 0.245933 68 1 0 0.938266 11.817791 0.960239 69 1 0 1.062835 10.619071 -0.350880 70 1 0 -0.164114 11.908367 -0.414743 71 7 0 0.373728 6.661006 2.279556 72 1 0 0.820716 6.744703 1.369136 73 1 0 0.895977 6.229705 3.031103 74 6 0 -3.754444 -4.469682 2.465250 75 8 0 -4.947696 -4.176747 2.531780 76 6 0 -3.226718 -5.847668 2.813590 77 1 0 -3.853370 -6.601386 2.329070 78 1 0 -2.185526 -5.999906 2.517572 79 1 0 -3.308137 -5.994696 3.896218 80 7 0 -3.746014 -2.769204 -0.451915 81 1 0 -3.147209 -3.574579 -0.331945 82 1 0 -4.266571 -2.678346 -1.314428 83 6 0 -7.953064 0.910873 0.569208 84 8 0 -8.881407 1.694245 0.360426 85 6 0 -7.401203 0.666621 1.962461 86 1 0 -8.124719 0.071710 2.532088 87 1 0 -6.443041 0.142342 1.952427 88 1 0 -7.293228 1.628138 2.472276 89 7 0 -8.956018 -1.725454 -1.609489 90 1 0 -8.712368 -1.703409 -0.629939 91 1 0 -9.532987 -2.478076 -1.959451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0683320 0.0269861 0.0235853 Leave Link 202 at Sun Jan 5 01:20:57 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7568.5897213964 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6794 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.14D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 459 GePol: Fraction of low-weight points (<1% of avg) = 6.76% GePol: Cavity surface area = 864.239 Ang**2 GePol: Cavity volume = 971.227 Ang**3 Leave Link 301 at Sun Jan 5 01:20:57 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 26961 LenP2D= 82676. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:20:58 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:20:58 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.006035 0.007460 -0.004305 Rot= 1.000000 -0.000066 -0.000104 -0.000127 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39294267778 Leave Link 401 at Sun Jan 5 01:21:01 2025, MaxMem= 4026531840 cpu: 67.3 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138475308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 6788. Iteration 1 A*A^-1 deviation from orthogonality is 4.79D-15 for 3151 645. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 6777. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 6792 6791. E= -3298.68457376722 DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68457376722 IErMin= 1 ErrMin= 1.11D-03 ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-03 BMatP= 2.60D-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= 0.760 Goal= None Shift= 0.000 GapD= 0.760 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.02D-04 MaxDP=6.57D-03 OVMax= 1.18D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.02D-04 CP: 1.00D+00 E= -3298.68946573613 Delta-E= -0.004891968918 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68946573613 IErMin= 2 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-05 BMatP= 2.60D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.727D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.726D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=9.03D-04 DE=-4.89D-03 OVMax= 1.77D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 1.09D+00 E= -3298.68951240591 Delta-E= -0.000046669780 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68951240591 IErMin= 2 ErrMin= 1.32D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-05 BMatP= 3.29D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.425D-01 0.562D+00 0.481D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.424D-01 0.561D+00 0.481D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=8.77D-04 DE=-4.67D-05 OVMax= 1.67D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.03D-06 CP: 1.00D+00 1.10D+00 6.16D-01 E= -3298.68952835007 Delta-E= -0.000015944157 Rises=F Damp=F DIIS: error= 7.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68952835007 IErMin= 4 ErrMin= 7.52D-05 ErrMax= 7.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-06 BMatP= 2.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.131D+00 0.319D+00 0.561D+00 Coeff: -0.110D-01 0.131D+00 0.319D+00 0.561D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=3.18D-04 DE=-1.59D-05 OVMax= 6.05D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 1.00D+00 1.11D+00 7.13D-01 6.88D-01 E= -3298.68953256669 Delta-E= -0.000004216623 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68953256669 IErMin= 5 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 5.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-02 0.145D-01 0.107D+00 0.249D+00 0.632D+00 Coeff: -0.180D-02 0.145D-01 0.107D+00 0.249D+00 0.632D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.32D-07 MaxDP=6.33D-05 DE=-4.22D-06 OVMax= 7.38D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.27D-07 CP: 1.00D+00 1.11D+00 7.29D-01 7.31D-01 7.80D-01 E= -3298.68953271621 Delta-E= -0.000000149515 Rises=F Damp=F DIIS: error= 8.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68953271621 IErMin= 6 ErrMin= 8.00D-06 ErrMax= 8.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-08 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.693D-03-0.131D-01 0.953D-02 0.524D-01 0.363D+00 0.587D+00 Coeff: 0.693D-03-0.131D-01 0.953D-02 0.524D-01 0.363D+00 0.587D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=2.47D-05 DE=-1.50D-07 OVMax= 3.24D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 1.11D+00 7.35D-01 7.39D-01 8.26D-01 CP: 6.47D-01 E= -3298.68953275725 Delta-E= -0.000000041042 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68953275725 IErMin= 7 ErrMin= 1.89D-06 ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 4.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-03-0.759D-02-0.451D-03 0.147D-01 0.158D+00 0.309D+00 Coeff-Com: 0.525D+00 Coeff: 0.451D-03-0.759D-02-0.451D-03 0.147D-01 0.158D+00 0.309D+00 Coeff: 0.525D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.33D-08 MaxDP=7.54D-06 DE=-4.10D-08 OVMax= 1.27D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.76D-08 CP: 1.00D+00 1.11D+00 7.34D-01 7.41D-01 8.38D-01 CP: 6.77D-01 7.65D-01 E= -3298.68953275928 Delta-E= -0.000000002025 Rises=F Damp=F DIIS: error= 9.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68953275928 IErMin= 8 ErrMin= 9.12D-07 ErrMax= 9.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-10 BMatP= 2.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.202D-02-0.197D-02-0.847D-03 0.270D-01 0.754D-01 Coeff-Com: 0.300D+00 0.602D+00 Coeff: 0.137D-03-0.202D-02-0.197D-02-0.847D-03 0.270D-01 0.754D-01 Coeff: 0.300D+00 0.602D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.27D-08 MaxDP=3.75D-06 DE=-2.02D-09 OVMax= 5.02D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 1.11D+00 7.35D-01 7.41D-01 8.43D-01 CP: 6.86D-01 8.46D-01 8.07D-01 E= -3298.68953275984 Delta-E= -0.000000000562 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68953275984 IErMin= 9 ErrMin= 3.29D-07 ErrMax= 3.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-11 BMatP= 4.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.869D-05 0.411D-04-0.109D-02-0.286D-02-0.947D-02-0.505D-02 Coeff-Com: 0.910D-01 0.347D+00 0.580D+00 Coeff: 0.869D-05 0.411D-04-0.109D-02-0.286D-02-0.947D-02-0.505D-02 Coeff: 0.910D-01 0.347D+00 0.580D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.09D-06 DE=-5.62D-10 OVMax= 1.42D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.24D-09 CP: 1.00D+00 1.11D+00 7.35D-01 7.41D-01 8.43D-01 CP: 6.92D-01 8.69D-01 8.69D-01 7.54D-01 E= -3298.68953275974 Delta-E= 0.000000000096 Rises=F Damp=F DIIS: error= 8.23D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3298.68953275984 IErMin=10 ErrMin= 8.23D-08 ErrMax= 8.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-12 BMatP= 6.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-04 0.235D-03-0.307D-03-0.127D-02-0.730D-02-0.103D-01 Coeff-Com: 0.110D-01 0.985D-01 0.269D+00 0.641D+00 Coeff: -0.102D-04 0.235D-03-0.307D-03-0.127D-02-0.730D-02-0.103D-01 Coeff: 0.110D-01 0.985D-01 0.269D+00 0.641D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.55D-09 MaxDP=3.37D-07 DE= 9.64D-11 OVMax= 4.05D-07 Error on total polarization charges = 0.01316 SCF Done: E(RB3LYP) = -3298.68953276 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0283 KE= 3.207780969250D+03 PE=-2.290596483930D+04 EE= 8.830904615893D+03 Leave Link 502 at Sun Jan 5 01:22:15 2025, MaxMem= 4026531840 cpu: 1667.8 elap: 74.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:22:15 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= 42778 NPrTT= 267116 LenC2= 26961 LenP2D= 82676. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 314 Leave Link 701 at Sun Jan 5 01:22:18 2025, MaxMem= 4026531840 cpu: 70.6 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:22:18 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:22:31 2025, MaxMem= 4026531840 cpu: 302.6 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.51694531D+00-9.15401480D+00-1.08900246D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000058258 0.000086494 -0.000139445 2 6 -0.000363833 -0.000176482 0.000140207 3 6 -0.000005971 0.000061637 -0.000018893 4 8 -0.000008865 0.000066092 0.000194958 5 6 0.000133870 0.000137471 0.000019152 6 16 0.000243651 0.000094787 -0.000158433 7 1 -0.000027921 -0.000067004 0.000002442 8 1 0.000047775 -0.000012887 0.000031931 9 1 -0.000026947 -0.000011563 0.000056218 10 1 -0.000013496 -0.000013374 -0.000032565 11 7 -0.000196431 -0.000226774 -0.000083639 12 6 0.000383877 0.000362022 -0.000036971 13 6 -0.000235718 -0.000022836 0.000013654 14 8 0.000122484 0.000006192 0.000005039 15 6 -0.000107567 -0.000175341 0.000113296 16 16 -0.000040603 -0.000020930 -0.000188700 17 1 0.000073677 -0.000015220 0.000059495 18 1 -0.000034048 -0.000011397 -0.000037912 19 1 -0.000022774 -0.000027258 -0.000047482 20 1 0.000020547 0.000009707 0.000032386 21 7 0.000087710 0.000050585 -0.000041570 22 6 -0.000056882 0.000111262 -0.000021399 23 6 0.000248370 -0.000251094 0.000016256 24 8 -0.000147330 0.000127835 -0.000030295 25 6 0.000034941 -0.000058785 0.000075022 26 6 0.000123773 0.000044626 0.000092195 27 7 0.000012954 0.000046554 -0.000057599 28 6 -0.000115223 0.000052106 0.000145422 29 6 -0.000022804 0.000222839 0.000098630 30 7 0.000202455 -0.000291892 -0.000317676 31 1 -0.000038281 0.000035793 -0.000057643 32 1 0.000025617 0.000048744 -0.000006901 33 1 -0.000012119 -0.000079288 0.000002550 34 1 0.000028784 0.000029149 0.000013602 35 1 -0.000018625 -0.000084480 0.000004822 36 1 -0.000022328 0.000002005 -0.000000764 37 1 -0.000039147 -0.000003931 -0.000021724 38 7 -0.000013179 0.000009811 -0.000017503 39 6 0.000042696 0.000021488 -0.000006816 40 6 -0.000198643 0.000098334 0.000151486 41 8 0.000117606 -0.000013965 -0.000067710 42 6 0.000045376 -0.000011046 0.000020141 43 6 0.000019448 0.000058218 -0.000175752 44 7 -0.000038838 0.000033058 0.000065366 45 6 0.000058633 -0.000038328 0.000231862 46 6 -0.000106723 -0.000092372 -0.000048546 47 7 -0.000201674 0.000211465 0.000171326 48 1 -0.000098219 -0.000030015 -0.000011066 49 1 -0.000048384 -0.000062693 0.000010518 50 1 0.000006571 -0.000008089 0.000008119 51 1 -0.000018118 -0.000024549 -0.000047930 52 1 0.000010454 -0.000023861 0.000045853 53 1 0.000022687 0.000006956 0.000008029 54 1 -0.000002343 -0.000000452 -0.000002257 55 30 0.000023995 -0.000173170 -0.000057361 56 6 0.000097161 -0.000018917 -0.000161006 57 8 0.000019744 -0.000023910 0.000125942 58 6 -0.000079552 0.000047659 0.000060548 59 1 -0.000001917 -0.000001541 0.000006677 60 1 0.000045401 -0.000014141 0.000010876 61 1 0.000030158 -0.000020858 -0.000028564 62 7 -0.000145586 -0.000042606 -0.000123183 63 1 0.000001625 0.000037937 0.000023610 64 1 0.000084289 0.000014513 -0.000012846 65 6 0.000038289 0.000080479 0.000127564 66 8 0.000091108 -0.000061172 -0.000074670 67 6 -0.000006403 -0.000075215 -0.000046010 68 1 -0.000017436 0.000003643 0.000010893 69 1 -0.000007754 0.000016666 0.000013683 70 1 -0.000013802 0.000008297 0.000006781 71 7 0.000148370 0.000166202 0.000034647 72 1 -0.000193218 -0.000068170 0.000032696 73 1 -0.000029370 -0.000097097 -0.000078752 74 6 -0.000177694 -0.000106442 -0.000144126 75 8 0.000073044 -0.000009826 0.000061297 76 6 0.000078912 0.000046420 0.000063002 77 1 -0.000012591 0.000018361 0.000012374 78 1 0.000006487 -0.000035919 0.000007719 79 1 -0.000026892 -0.000014658 -0.000000631 80 7 -0.000098580 -0.000045350 0.000011849 81 1 0.000065583 0.000058867 0.000051366 82 1 0.000003669 0.000049006 -0.000028401 83 6 0.000316804 0.000242398 -0.000170277 84 8 -0.000143180 -0.000118115 0.000117614 85 6 -0.000043417 -0.000188668 0.000005155 86 1 -0.000031810 0.000049252 0.000050940 87 1 -0.000049583 0.000037592 -0.000037586 88 1 -0.000014690 0.000031748 -0.000019466 89 7 0.000030875 0.000003021 0.000000316 90 1 0.000029945 0.000006828 0.000003263 91 1 0.000018833 0.000017564 -0.000008720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383877 RMS 0.000097985 Leave Link 716 at Sun Jan 5 01:22:31 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 0.001311940 RMS 0.000115164 Search for a local minimum. Step number 84 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11516D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 DE= -3.27D-05 DEPred=-3.77D-05 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 4.0789D-01 4.2479D-01 Trust test= 8.68D-01 RLast= 1.42D-01 DXMaxT set to 4.08D-01 ITU= 1 1 1 -1 -1 1 1 1 0 0 1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 ITU= 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00053 0.00072 0.00127 0.00213 0.00243 Eigenvalues --- 0.00297 0.00381 0.00440 0.00451 0.00503 Eigenvalues --- 0.00509 0.00544 0.00560 0.00620 0.00662 Eigenvalues --- 0.00722 0.00726 0.00877 0.00925 0.00944 Eigenvalues --- 0.01029 0.01245 0.01314 0.01341 0.01355 Eigenvalues --- 0.01455 0.01477 0.01490 0.01533 0.01583 Eigenvalues --- 0.01730 0.01794 0.01974 0.02055 0.02093 Eigenvalues --- 0.02101 0.02174 0.02187 0.02246 0.02253 Eigenvalues --- 0.02274 0.02343 0.02373 0.02415 0.02435 Eigenvalues --- 0.02458 0.02478 0.02536 0.02540 0.02585 Eigenvalues --- 0.02653 0.02827 0.02987 0.03130 0.03220 Eigenvalues --- 0.03454 0.03499 0.03684 0.03753 0.03927 Eigenvalues --- 0.04166 0.04188 0.04329 0.04741 0.04755 Eigenvalues --- 0.04804 0.04967 0.05044 0.05325 0.05393 Eigenvalues --- 0.05453 0.05653 0.05913 0.05951 0.06104 Eigenvalues --- 0.06108 0.06321 0.06456 0.06551 0.06698 Eigenvalues --- 0.06773 0.06951 0.06965 0.07020 0.07145 Eigenvalues --- 0.07512 0.07577 0.07591 0.07602 0.07864 Eigenvalues --- 0.08071 0.09556 0.09691 0.09820 0.10310 Eigenvalues --- 0.11125 0.11506 0.11693 0.12479 0.12631 Eigenvalues --- 0.12812 0.13076 0.14014 0.14065 0.14576 Eigenvalues --- 0.14795 0.15064 0.15445 0.15708 0.15842 Eigenvalues --- 0.15879 0.15906 0.15924 0.15954 0.15958 Eigenvalues --- 0.15968 0.15988 0.15990 0.15997 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16017 Eigenvalues --- 0.16026 0.16029 0.16046 0.16055 0.16086 Eigenvalues --- 0.16115 0.16146 0.16215 0.16304 0.16647 Eigenvalues --- 0.16841 0.17231 0.17504 0.17997 0.18272 Eigenvalues --- 0.18626 0.19120 0.19756 0.20646 0.21026 Eigenvalues --- 0.21238 0.22028 0.22243 0.22382 0.22700 Eigenvalues --- 0.22806 0.22935 0.23065 0.23499 0.23661 Eigenvalues --- 0.23875 0.23939 0.24172 0.24725 0.24827 Eigenvalues --- 0.24949 0.25032 0.25054 0.25073 0.25158 Eigenvalues --- 0.25291 0.25391 0.25509 0.25613 0.25844 Eigenvalues --- 0.26172 0.26327 0.26963 0.28761 0.29032 Eigenvalues --- 0.29275 0.29389 0.29484 0.29871 0.30154 Eigenvalues --- 0.31153 0.31255 0.31511 0.31563 0.31571 Eigenvalues --- 0.31946 0.32191 0.32828 0.33393 0.33501 Eigenvalues --- 0.33837 0.34615 0.34724 0.34799 0.34809 Eigenvalues --- 0.34810 0.34812 0.34813 0.34814 0.34815 Eigenvalues --- 0.34825 0.34840 0.34903 0.35399 0.35753 Eigenvalues --- 0.35805 0.35948 0.35961 0.36002 0.36028 Eigenvalues --- 0.36040 0.36062 0.36069 0.36102 0.36113 Eigenvalues --- 0.36130 0.36144 0.36297 0.36448 0.36491 Eigenvalues --- 0.37755 0.38914 0.40898 0.43190 0.43911 Eigenvalues --- 0.45071 0.45693 0.45967 0.45971 0.45976 Eigenvalues --- 0.46007 0.46020 0.46048 0.46308 0.47531 Eigenvalues --- 0.48117 0.48289 0.51177 0.51276 0.51333 Eigenvalues --- 0.51481 0.51501 0.52332 0.53532 0.54083 Eigenvalues --- 0.54318 0.54712 0.54857 0.55216 0.56149 Eigenvalues --- 0.56282 0.57028 0.57610 0.58419 0.61572 Eigenvalues --- 0.73858 0.91288 0.91481 0.91818 0.93726 Eigenvalues --- 0.95311 0.97252 0.97620 1.03205 1.30243 Eigenvalues --- 1.63533 2.63788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.71210760D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.27D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8635378156D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 2.10D-05 Info= 0 Equed=N FErr= 2.59D-12 BErr= 5.82D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.21782 0.06409 -1.52543 0.52248 0.22809 RFO-DIIS coefs: 0.08868 0.58202 0.14585 -0.29607 -0.02753 Iteration 1 RMS(Cart)= 0.05181654 RMS(Int)= 0.00026099 Iteration 2 RMS(Cart)= 0.00099151 RMS(Int)= 0.00005129 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00005129 ITry= 1 IFail=0 DXMaxC= 2.16D-01 DCOld= 1.00D+10 DXMaxT= 4.08D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75528 0.00007 -0.00031 0.00038 0.00008 2.75536 R2 1.91160 -0.00004 -0.00003 -0.00004 -0.00007 1.91153 R3 2.57516 0.00009 0.00018 0.00027 0.00045 2.57561 R4 2.89468 0.00015 -0.00005 0.00009 0.00004 2.89472 R5 2.91958 -0.00027 0.00071 -0.00124 -0.00053 2.91905 R6 2.06384 -0.00002 -0.00027 -0.00001 -0.00028 2.06356 R7 2.35204 0.00020 -0.00049 0.00026 -0.00023 2.35181 R8 2.53060 0.00011 0.00044 0.00003 0.00047 2.53107 R9 3.49860 -0.00002 -0.00056 0.00022 -0.00034 3.49826 R10 2.06675 0.00001 0.00004 -0.00006 -0.00002 2.06673 R11 2.06612 -0.00003 0.00016 -0.00020 -0.00004 2.06608 R12 4.41769 0.00006 -0.00061 0.00142 0.00080 4.41850 R13 2.76315 -0.00021 0.00141 -0.00154 -0.00013 2.76302 R14 1.92246 0.00002 -0.00024 0.00013 -0.00011 1.92234 R15 2.57102 -0.00003 0.00034 -0.00034 0.00000 2.57102 R16 2.91763 -0.00007 0.00015 -0.00011 0.00004 2.91767 R17 2.91266 0.00006 -0.00071 0.00097 0.00026 2.91292 R18 2.06074 0.00000 0.00007 0.00003 0.00010 2.06083 R19 2.32713 -0.00004 -0.00021 0.00018 -0.00003 2.32710 R20 2.56435 -0.00006 0.00048 0.00015 0.00064 2.56499 R21 3.49832 -0.00011 -0.00071 0.00014 -0.00056 3.49776 R22 2.06886 0.00003 -0.00002 -0.00001 -0.00003 2.06883 R23 2.06364 -0.00001 0.00010 0.00012 0.00022 2.06386 R24 4.40605 -0.00018 0.00122 0.00066 0.00188 4.40792 R25 2.74896 -0.00000 0.00024 -0.00024 -0.00001 2.74895 R26 1.91201 -0.00005 0.00004 -0.00000 0.00003 1.91204 R27 2.58736 0.00011 0.00014 0.00028 0.00042 2.58778 R28 2.91158 -0.00006 0.00019 -0.00026 -0.00007 2.91151 R29 2.93612 -0.00007 -0.00011 0.00010 -0.00001 2.93611 R30 2.06793 -0.00001 -0.00004 0.00012 0.00007 2.06800 R31 2.33771 0.00019 -0.00021 0.00013 -0.00008 2.33763 R32 2.54026 -0.00007 0.00026 -0.00023 0.00003 2.54029 R33 2.82347 0.00004 -0.00001 -0.00006 -0.00007 2.82340 R34 2.07365 0.00001 -0.00006 0.00013 0.00007 2.07372 R35 2.06944 -0.00000 -0.00007 0.00013 0.00006 2.06950 R36 2.61766 0.00001 0.00010 -0.00034 -0.00023 2.61743 R37 2.59208 -0.00011 0.00008 0.00004 0.00012 2.59221 R38 2.55253 0.00013 -0.00017 -0.00001 -0.00018 2.55235 R39 1.91296 0.00004 -0.00011 0.00008 -0.00004 1.91292 R40 2.61289 -0.00018 0.00022 -0.00012 0.00011 2.61300 R41 2.04116 -0.00001 0.00003 -0.00006 -0.00003 2.04113 R42 2.50505 0.00010 -0.00015 0.00012 -0.00003 2.50501 R43 2.04036 0.00000 -0.00001 0.00003 0.00002 2.04038 R44 4.01154 -0.00000 -0.00394 0.00070 -0.00324 4.00830 R45 2.74409 -0.00011 0.00008 -0.00004 0.00004 2.74413 R46 1.92903 -0.00007 0.00009 0.00004 0.00014 1.92916 R47 2.58851 -0.00003 0.00007 0.00001 0.00007 2.58859 R48 2.91788 -0.00011 0.00034 -0.00035 -0.00002 2.91787 R49 2.92969 0.00004 0.00019 -0.00039 -0.00020 2.92949 R50 2.06939 -0.00002 -0.00010 0.00013 0.00003 2.06942 R51 2.32816 0.00004 -0.00001 0.00001 -0.00000 2.32816 R52 2.55067 -0.00005 0.00000 0.00003 0.00003 2.55070 R53 2.82331 -0.00001 -0.00021 -0.00010 -0.00031 2.82300 R54 2.07105 0.00001 -0.00013 0.00012 -0.00001 2.07104 R55 2.06639 0.00005 -0.00003 0.00022 0.00019 2.06657 R56 2.61842 -0.00009 0.00016 -0.00015 0.00001 2.61842 R57 2.59133 0.00018 -0.00054 0.00022 -0.00033 2.59100 R58 2.55479 -0.00012 0.00032 -0.00013 0.00019 2.55498 R59 1.91269 -0.00004 0.00002 -0.00010 -0.00008 1.91261 R60 2.61238 0.00001 0.00013 -0.00009 0.00004 2.61242 R61 2.03918 0.00001 -0.00010 0.00004 -0.00005 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-0.00243 0.00484 0.14277 D51 -3.00434 -0.00011 0.00309 0.00016 0.00325 -3.00109 D52 3.11873 -0.00026 0.00312 -0.00043 0.00268 3.12142 D53 -1.04990 -0.00003 0.00199 0.00001 0.00200 -1.04790 D54 0.97999 -0.00010 0.00281 -0.00042 0.00238 0.98237 D55 0.93763 -0.00019 0.00270 -0.00012 0.00258 0.94022 D56 3.05219 0.00005 0.00157 0.00033 0.00190 3.05409 D57 -1.20111 -0.00002 0.00239 -0.00011 0.00228 -1.19882 D58 -1.12631 -0.00019 0.00346 -0.00023 0.00323 -1.12308 D59 0.98824 0.00005 0.00233 0.00021 0.00255 0.99079 D60 3.01813 -0.00002 0.00315 -0.00022 0.00293 3.02106 D61 0.13272 -0.00010 0.00997 -0.00472 0.00525 0.13797 D62 3.04649 0.00010 -0.01021 0.00449 -0.00570 3.04079 D63 -3.00957 -0.00013 0.00573 -0.00207 0.00363 -3.00594 D64 -0.09580 0.00007 -0.01445 0.00713 -0.00731 -0.10311 D65 -2.41200 0.00025 0.02537 0.00018 0.02556 -2.38644 D66 1.77568 -0.00006 0.02683 -0.00087 0.02595 1.80163 D67 -0.26559 0.00007 0.02631 -0.00041 0.02591 -0.23968 D68 0.02670 0.00000 -0.03006 -0.00380 -0.03380 -0.00710 D69 2.33963 -0.00033 -0.02986 -0.00482 -0.03463 2.30500 D70 -2.12440 -0.00014 -0.02918 -0.00413 -0.03342 -2.15782 D71 2.09236 -0.00003 0.00014 -0.00074 -0.00061 2.09176 D72 -0.07428 -0.00001 0.00142 -0.00150 -0.00008 -0.07436 D73 -2.16300 -0.00001 0.00076 -0.00117 -0.00040 -2.16341 D74 -1.28819 -0.00003 -0.00306 -0.00116 -0.00422 -1.29241 D75 2.82835 -0.00001 -0.00178 -0.00192 -0.00370 2.82466 D76 0.73963 -0.00000 -0.00243 -0.00159 -0.00402 0.73561 D77 0.12782 -0.00001 0.00109 0.00093 0.00202 0.12984 D78 -3.01393 0.00006 0.00378 -0.00014 0.00364 -3.01029 D79 3.02924 -0.00001 -0.00208 0.00050 -0.00158 3.02766 D80 -0.11251 0.00005 0.00062 -0.00057 0.00004 -0.11247 D81 2.64988 0.00002 0.00613 -0.00382 0.00230 2.65218 D82 -0.54682 0.00001 0.00606 -0.00381 0.00225 -0.54457 D83 -1.49153 -0.00005 0.00558 -0.00333 0.00225 -1.48928 D84 1.59496 -0.00006 0.00551 -0.00331 0.00220 1.59716 D85 0.58124 -0.00003 0.00568 -0.00331 0.00237 0.58361 D86 -2.61546 -0.00004 0.00562 -0.00330 0.00232 -2.61314 D87 -3.08661 -0.00009 0.00276 -0.00185 0.00091 -3.08570 D88 -0.94515 -0.00000 0.00274 -0.00185 0.00089 -0.94426 D89 1.07435 -0.00003 0.00280 -0.00189 0.00091 1.07526 D90 1.01450 -0.00000 0.00272 -0.00174 0.00098 1.01548 D91 -3.12723 0.00008 0.00271 -0.00175 0.00096 -3.12627 D92 -1.10772 0.00006 0.00276 -0.00178 0.00098 -1.10675 D93 -1.00720 -0.00006 0.00297 -0.00205 0.00092 -1.00628 D94 1.13426 0.00003 0.00296 -0.00206 0.00090 1.13517 D95 -3.12942 0.00001 0.00301 -0.00209 0.00092 -3.12850 D96 0.16001 -0.00005 0.00295 -0.00208 0.00087 0.16088 D97 3.12397 0.00004 -0.00149 0.00059 -0.00090 3.12308 D98 -3.03906 -0.00006 0.00286 -0.00205 0.00081 -3.03824 D99 -0.07509 0.00003 -0.00157 0.00062 -0.00095 -0.07605 D100 1.21666 0.00010 0.00045 0.00054 0.00100 1.21766 D101 -1.91222 0.00013 -0.00261 0.00300 0.00039 -1.91183 D102 -0.89851 0.00005 -0.00029 0.00105 0.00076 -0.89775 D103 2.25580 0.00007 -0.00336 0.00351 0.00015 2.25595 D104 -2.93445 0.00004 -0.00010 0.00080 0.00070 -2.93375 D105 0.21985 0.00007 -0.00316 0.00326 0.00009 0.21995 D106 -3.12186 -0.00005 -0.00232 0.00168 -0.00064 -3.12250 D107 0.03568 -0.00001 -0.00102 0.00087 -0.00015 0.03553 D108 0.00985 -0.00008 0.00006 -0.00022 -0.00016 0.00969 D109 -3.11580 -0.00003 0.00137 -0.00104 0.00033 -3.11547 D110 3.11917 0.00005 0.00306 -0.00245 0.00061 3.11978 D111 -0.01744 -0.00000 0.00118 -0.00059 0.00058 -0.01686 D112 -0.01151 0.00007 0.00043 -0.00034 0.00009 -0.01142 D113 3.13506 0.00002 -0.00145 0.00152 0.00006 3.13513 D114 -0.00471 0.00006 -0.00056 0.00074 0.00018 -0.00453 D115 -3.13944 0.00003 0.00087 -0.00082 0.00004 -3.13940 D116 3.12121 0.00002 -0.00184 0.00153 -0.00031 3.12090 D117 -0.01353 -0.00001 -0.00040 -0.00004 -0.00044 -0.01397 D118 0.00894 -0.00003 -0.00077 0.00079 0.00001 0.00895 D119 -2.93084 -0.00007 0.00009 -0.00079 -0.00072 -2.93156 D120 -3.13721 0.00001 0.00095 -0.00091 0.00004 -3.13718 D121 0.20619 -0.00002 0.00181 -0.00249 -0.00069 0.20550 D122 -0.00250 -0.00002 0.00082 -0.00093 -0.00012 -0.00262 D123 2.93765 0.00005 0.00010 0.00102 0.00111 2.93876 D124 3.13208 0.00001 -0.00064 0.00066 0.00002 3.13210 D125 -0.21096 0.00008 -0.00136 0.00262 0.00125 -0.20971 D126 -0.68347 -0.00021 0.00574 0.00053 0.00627 -0.67720 D127 -3.10036 0.00025 0.00574 0.00150 0.00724 -3.09312 D128 1.20687 0.00038 0.00825 0.00276 0.01102 1.21789 D129 2.69886 -0.00028 0.00670 -0.00160 0.00510 2.70396 D130 0.28197 0.00019 0.00670 -0.00062 0.00607 0.28804 D131 -1.69398 0.00032 0.00921 0.00064 0.00985 -1.68413 D132 1.53251 -0.00001 0.00561 -0.00413 0.00147 1.53398 D133 -0.63887 0.00000 0.00583 -0.00413 0.00169 -0.63718 D134 -2.72248 -0.00005 0.00537 -0.00421 0.00116 -2.72133 D135 -1.88902 0.00002 0.00950 -0.00409 0.00541 -1.88361 D136 2.22279 0.00003 0.00972 -0.00409 0.00563 2.22842 D137 0.13918 -0.00001 0.00926 -0.00417 0.00509 0.14427 D138 0.12144 0.00007 -0.00094 -0.00046 -0.00139 0.12006 D139 -3.04847 -0.00005 -0.00250 0.00101 -0.00148 -3.04995 D140 2.98335 0.00010 0.00290 -0.00034 0.00255 2.98590 D141 -0.18656 -0.00002 0.00134 0.00113 0.00245 -0.18410 D142 -3.05921 0.00001 -0.00622 0.00359 -0.00263 -3.06185 D143 0.09550 -0.00006 -0.00646 0.00239 -0.00407 0.09143 D144 -0.86101 0.00008 -0.00642 0.00362 -0.00280 -0.86382 D145 2.29370 0.00000 -0.00666 0.00242 -0.00424 2.28946 D146 1.18911 0.00007 -0.00632 0.00376 -0.00256 1.18655 D147 -1.93937 -0.00001 -0.00656 0.00256 -0.00399 -1.94336 D148 -1.04050 -0.00000 0.00109 0.00165 0.00274 -1.03776 D149 1.06914 0.00002 -0.00014 0.00175 0.00160 1.07075 D150 3.08327 0.00001 0.00079 0.00103 0.00182 3.08509 D151 3.01789 -0.00000 0.00131 0.00151 0.00282 3.02071 D152 -1.15565 0.00002 0.00008 0.00161 0.00168 -1.15397 D153 0.85848 0.00001 0.00100 0.00090 0.00190 0.86038 D154 1.01041 0.00002 0.00157 0.00151 0.00308 1.01349 D155 3.12006 0.00004 0.00033 0.00161 0.00194 3.12200 D156 -1.14900 0.00003 0.00126 0.00090 0.00216 -1.14684 D157 -0.00603 0.00002 -0.00195 0.00083 -0.00112 -0.00715 D158 3.10805 0.00005 0.00135 0.00081 0.00216 3.11020 D159 -3.13401 -0.00006 -0.00220 -0.00041 -0.00261 -3.13662 D160 -0.01993 -0.00003 0.00110 -0.00043 0.00067 -0.01926 D161 -1.46203 0.00017 0.01806 0.00038 0.01844 -1.44359 D162 1.64637 0.00014 0.01833 0.00032 0.01864 1.66501 D163 2.70563 0.00008 0.01872 0.00011 0.01883 2.72446 D164 -0.46916 0.00005 0.01899 0.00005 0.01903 -0.45013 D165 0.66273 0.00007 0.01851 0.00058 0.01909 0.68182 D166 -2.51205 0.00005 0.01877 0.00052 0.01929 -2.49277 D167 3.11760 0.00000 -0.00059 0.00076 0.00016 3.11776 D168 -0.03643 0.00001 -0.00012 -0.00073 -0.00085 -0.03729 D169 0.00197 0.00002 -0.00079 0.00080 0.00002 0.00199 D170 3.13112 0.00003 -0.00031 -0.00068 -0.00099 3.13013 D171 -3.11437 -0.00003 0.00003 -0.00035 -0.00033 -3.11470 D172 0.00113 0.00003 -0.00310 0.00152 -0.00159 -0.00046 D173 -0.00111 -0.00006 0.00026 -0.00041 -0.00015 -0.00126 D174 3.11440 0.00001 -0.00286 0.00146 -0.00141 3.11299 D175 -0.00219 0.00002 0.00106 -0.00094 0.00012 -0.00206 D176 3.13657 -0.00002 0.00167 -0.00144 0.00022 3.13680 D177 -3.13149 0.00002 0.00058 0.00053 0.00112 -3.13037 D178 0.00726 -0.00002 0.00120 0.00003 0.00122 0.00849 D179 -0.00017 0.00007 0.00036 -0.00014 0.00022 0.00006 D180 -3.11226 0.00008 0.00009 0.00275 0.00281 -3.10945 D181 -3.11752 0.00001 0.00328 -0.00189 0.00139 -3.11613 D182 0.05357 0.00002 0.00300 0.00100 0.00398 0.05755 D183 0.00144 -0.00006 -0.00087 0.00066 -0.00021 0.00123 D184 3.11363 -0.00006 -0.00068 -0.00226 -0.00297 3.11066 D185 -3.13724 -0.00002 -0.00150 0.00117 -0.00031 -3.13755 D186 -0.02505 -0.00002 -0.00131 -0.00174 -0.00308 -0.02812 D187 1.62030 0.00018 -0.02778 -0.00143 -0.02918 1.59113 D188 -2.33087 -0.00015 -0.03059 -0.00160 -0.03222 -2.36308 D189 -0.36875 0.00014 -0.02497 -0.00260 -0.02757 -0.39631 D190 -1.48595 0.00018 -0.02804 0.00205 -0.02597 -1.51192 D191 0.84607 -0.00014 -0.03086 0.00188 -0.02901 0.81706 D192 2.80819 0.00015 -0.02523 0.00088 -0.02436 2.78383 D193 -2.25345 -0.00002 -0.00037 0.00293 0.00257 -2.25089 D194 -0.12809 -0.00002 -0.00070 0.00285 0.00215 -0.12594 D195 1.98920 0.00002 -0.00091 0.00330 0.00239 1.99159 D196 0.89162 0.00002 0.00022 0.00172 0.00193 0.89355 D197 3.01698 0.00002 -0.00012 0.00163 0.00152 3.01850 D198 -1.14891 0.00006 -0.00033 0.00209 0.00176 -1.14715 D199 -2.14067 -0.00002 0.00582 0.00067 0.00650 -2.13418 D200 -0.01888 -0.00001 0.00574 0.00052 0.00627 -0.01262 D201 2.10306 0.00000 0.00554 0.00109 0.00664 2.10970 D202 1.00439 -0.00000 0.00669 -0.00062 0.00607 1.01045 D203 3.12618 0.00000 0.00661 -0.00077 0.00584 3.13202 D204 -1.03506 0.00002 0.00641 -0.00020 0.00621 -1.02886 D205 -2.32392 -0.00004 -0.02075 -0.00039 -0.02114 -2.34506 D206 -0.19668 -0.00004 -0.02049 -0.00053 -0.02101 -0.21770 D207 1.91522 -0.00000 -0.02209 -0.00009 -0.02218 1.89305 D208 0.81751 0.00002 -0.01801 -0.00147 -0.01948 0.79803 D209 2.94475 0.00003 -0.01774 -0.00162 -0.01936 2.92539 D210 -1.22653 0.00006 -0.01935 -0.00118 -0.02052 -1.24705 D211 -1.84220 0.00001 0.00040 -0.00575 -0.00535 -1.84755 D212 0.26936 0.00007 -0.00004 -0.00500 -0.00504 0.26432 D213 2.40154 0.00004 -0.00000 -0.00524 -0.00524 2.39630 D214 1.27124 -0.00010 -0.00116 -0.00428 -0.00544 1.26580 D215 -2.90039 -0.00005 -0.00160 -0.00353 -0.00513 -2.90552 D216 -0.76821 -0.00008 -0.00156 -0.00376 -0.00533 -0.77353 Item Value Threshold Converged? Maximum Force 0.001312 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.216129 0.001800 NO RMS Displacement 0.051905 0.001200 NO Predicted change in Energy=-1.542578D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:22:31 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.111360 4.918770 -0.736261 2 6 0 1.857900 5.008273 -1.475725 3 6 0 1.464143 6.487960 -1.520030 4 8 0 1.376820 7.143604 -0.465828 5 6 0 0.758065 4.148704 -0.814223 6 16 0 -0.787768 4.072815 -1.829889 7 1 0 3.209048 5.505209 0.082127 8 1 0 2.055270 4.627170 -2.479842 9 1 0 1.166411 3.141379 -0.693158 10 1 0 0.543298 4.547550 0.180841 11 7 0 -0.533203 9.027990 0.843380 12 6 0 -1.459590 8.071018 1.446561 13 6 0 -0.791823 7.286199 2.596333 14 8 0 -1.273840 7.280381 3.729510 15 6 0 -2.041418 7.174406 0.335870 16 16 0 -3.215102 5.878039 0.942381 17 1 0 0.178042 8.655276 0.218853 18 1 0 -2.252850 8.653811 1.916010 19 1 0 -2.562526 7.829201 -0.369979 20 1 0 -1.228731 6.688574 -0.208462 21 7 0 -2.792388 -3.506325 2.094400 22 6 0 -3.176858 -2.120551 1.875516 23 6 0 -3.990509 -1.921852 0.582356 24 8 0 -4.803039 -0.992367 0.504463 25 6 0 -1.897341 -1.239146 1.879254 26 6 0 -2.146023 0.227419 1.739193 27 7 0 -2.731915 1.008774 2.721372 28 6 0 -1.897974 1.092759 0.704147 29 6 0 -2.829426 2.275785 2.263745 30 7 0 -2.332990 2.362205 1.037659 31 1 0 -1.808497 -3.735671 2.150192 32 1 0 -3.846204 -1.806170 2.682189 33 1 0 -1.363065 -1.442763 2.815899 34 1 0 -1.241779 -1.553754 1.060366 35 1 0 -3.027769 0.698091 3.638239 36 1 0 -1.442333 0.886553 -0.253208 37 1 0 -3.249239 3.091642 2.832900 38 7 0 -7.371627 0.151807 -0.449793 39 6 0 -7.712756 0.353862 -1.846749 40 6 0 -8.530344 -0.793862 -2.477961 41 8 0 -8.805423 -0.772975 -3.678685 42 6 0 -6.454638 0.610177 -2.715439 43 6 0 -5.663289 1.807533 -2.301018 44 7 0 -5.957516 3.108698 -2.675608 45 6 0 -4.565017 1.918326 -1.487732 46 6 0 -5.058261 3.938080 -2.099872 47 7 0 -4.195631 3.245113 -1.368089 48 1 0 -6.512050 -0.352446 -0.228369 49 1 0 -8.364636 1.233161 -1.879986 50 1 0 -5.800764 -0.267500 -2.658615 51 1 0 -6.783515 0.693952 -3.755029 52 1 0 -6.709735 3.398734 -3.287499 53 1 0 -4.040265 1.130596 -0.969578 54 1 0 -5.059685 5.009333 -2.233200 55 30 0 -2.538192 4.010913 -0.280947 56 6 0 4.097323 4.038083 -1.067779 57 8 0 4.006654 3.276892 -2.033322 58 6 0 5.318843 4.051447 -0.165578 59 1 0 6.214920 4.143556 -0.786359 60 1 0 5.308661 4.859017 0.571189 61 1 0 5.380616 3.093855 0.362444 62 7 0 1.262068 7.031911 -2.727191 63 1 0 1.280919 6.477647 -3.571559 64 1 0 0.959346 7.995997 -2.797043 65 6 0 -0.589707 10.367681 1.073735 66 8 0 -1.419579 10.892683 1.821427 67 6 0 0.450740 11.195329 0.335271 68 1 0 1.042107 11.756255 1.066216 69 1 0 1.125610 10.597276 -0.283219 70 1 0 -0.061444 11.924984 -0.300373 71 7 0 0.342119 6.612949 2.274983 72 1 0 0.800669 6.711339 1.371817 73 1 0 0.852603 6.162575 3.023456 74 6 0 -3.718937 -4.428753 2.501676 75 8 0 -4.914912 -4.145957 2.561425 76 6 0 -3.178896 -5.797026 2.869123 77 1 0 -3.808742 -6.563326 2.409407 78 1 0 -2.141474 -5.949127 2.560010 79 1 0 -3.241920 -5.922962 3.955710 80 7 0 -3.713063 -2.756524 -0.434203 81 1 0 -3.109351 -3.556436 -0.302741 82 1 0 -4.230373 -2.678573 -1.299939 83 6 0 -7.975524 0.873356 0.545740 84 8 0 -8.919268 1.637325 0.334010 85 6 0 -7.425725 0.638072 1.941333 86 1 0 -8.141919 0.031474 2.507820 87 1 0 -6.458980 0.129725 1.935538 88 1 0 -7.335666 1.601202 2.451670 89 7 0 -8.917384 -1.777245 -1.638291 90 1 0 -8.673636 -1.753375 -0.658806 91 1 0 -9.478502 -2.540667 -1.990604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0682066 0.0270188 0.0236639 Leave Link 202 at Sun Jan 5 01:22:31 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7570.5096101606 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6784 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.10D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 423 GePol: Fraction of low-weight points (<1% of avg) = 6.24% GePol: Cavity surface area = 864.842 Ang**2 GePol: Cavity volume = 972.699 Ang**3 Leave Link 301 at Sun Jan 5 01:22:31 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26985 LenP2D= 82750. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:22:32 2025, MaxMem= 4026531840 cpu: 22.0 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:22:32 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.008164 0.008855 -0.010431 Rot= 1.000000 0.000026 -0.000098 -0.000291 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39303305566 Leave Link 401 at Sun Jan 5 01:22:35 2025, MaxMem= 4026531840 cpu: 67.5 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138067968. Iteration 1 A*A^-1 deviation from unit magnitude is 1.58D-14 for 833. Iteration 1 A*A^-1 deviation from orthogonality is 6.50D-15 for 2402 648. Iteration 1 A^-1*A deviation from unit magnitude is 1.55D-14 for 833. Iteration 1 A^-1*A deviation from orthogonality is 9.54D-15 for 3449 3448. E= -3298.68333874638 DIIS: error= 1.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68333874638 IErMin= 1 ErrMin= 1.29D-03 ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-03 BMatP= 3.30D-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= 0.759 Goal= None Shift= 0.000 GapD= 0.759 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.16D-04 MaxDP=7.15D-03 OVMax= 1.02D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-04 CP: 1.00D+00 E= -3298.68948174231 Delta-E= -0.006142995928 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68948174231 IErMin= 2 ErrMin= 1.66D-04 ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-05 BMatP= 3.30D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-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= 0.197 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=8.56D-04 DE=-6.14D-03 OVMax= 2.38D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.48D-05 CP: 1.00D+00 1.09D+00 E= -3298.68954456816 Delta-E= -0.000062825853 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68954456816 IErMin= 3 ErrMin= 1.46D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 4.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: -0.393D-01 0.524D+00 0.516D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.392D-01 0.523D+00 0.516D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.36D-06 MaxDP=9.47D-04 DE=-6.28D-05 OVMax= 1.77D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.46D-06 CP: 1.00D+00 1.10D+00 6.53D-01 E= -3298.68955909123 Delta-E= -0.000014523070 Rises=F Damp=F DIIS: error= 9.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68955909123 IErMin= 4 ErrMin= 9.29D-05 ErrMax= 9.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-06 BMatP= 2.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.134D+00 0.349D+00 0.528D+00 Coeff: -0.111D-01 0.134D+00 0.349D+00 0.528D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=4.08D-04 DE=-1.45D-05 OVMax= 7.53D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 1.00D+00 1.11D+00 7.32D-01 6.75D-01 E= -3298.68956443447 Delta-E= -0.000005343243 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68956443447 IErMin= 5 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 6.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-02 0.110D-01 0.112D+00 0.240D+00 0.638D+00 Coeff: -0.151D-02 0.110D-01 0.112D+00 0.240D+00 0.638D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.48D-07 MaxDP=1.25D-04 DE=-5.34D-06 OVMax= 1.02D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.43D-07 CP: 1.00D+00 1.11D+00 7.55D-01 7.22D-01 7.66D-01 E= -3298.68956466049 Delta-E= -0.000000226013 Rises=F Damp=F DIIS: error= 6.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68956466049 IErMin= 6 ErrMin= 6.28D-06 ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-08 BMatP= 2.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.733D-03-0.138D-01 0.124D-01 0.584D-01 0.356D+00 0.587D+00 Coeff: 0.733D-03-0.138D-01 0.124D-01 0.584D-01 0.356D+00 0.587D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=2.68D-05 DE=-2.26D-07 OVMax= 3.95D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 1.00D+00 1.11D+00 7.61D-01 7.30D-01 8.11D-01 CP: 6.77D-01 E= -3298.68956470989 Delta-E= -0.000000049406 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68956470989 IErMin= 7 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-09 BMatP= 5.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-03-0.795D-02-0.713D-03 0.153D-01 0.146D+00 0.310D+00 Coeff-Com: 0.537D+00 Coeff: 0.479D-03-0.795D-02-0.713D-03 0.153D-01 0.146D+00 0.310D+00 Coeff: 0.537D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.05D-05 DE=-4.94D-08 OVMax= 1.29D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.46D-08 CP: 1.00D+00 1.11D+00 7.61D-01 7.34D-01 8.27D-01 CP: 6.95D-01 7.74D-01 E= -3298.68956471305 Delta-E= -0.000000003156 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68956471305 IErMin= 8 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-10 BMatP= 4.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03-0.217D-02-0.244D-02-0.106D-02 0.232D-01 0.796D-01 Coeff-Com: 0.307D+00 0.595D+00 Coeff: 0.150D-03-0.217D-02-0.244D-02-0.106D-02 0.232D-01 0.796D-01 Coeff: 0.307D+00 0.595D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=4.54D-06 DE=-3.16D-09 OVMax= 6.22D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 1.00D+00 1.11D+00 7.61D-01 7.34D-01 8.32D-01 CP: 7.12D-01 8.56D-01 7.67D-01 E= -3298.68956471358 Delta-E= -0.000000000537 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68956471358 IErMin= 9 ErrMin= 4.08D-07 ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 6.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-04-0.473D-04-0.136D-02-0.305D-02-0.907D-02-0.961D-03 Coeff-Com: 0.986D-01 0.351D+00 0.565D+00 Coeff: 0.155D-04-0.473D-04-0.136D-02-0.305D-02-0.907D-02-0.961D-03 Coeff: 0.986D-01 0.351D+00 0.565D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=1.46D-06 DE=-5.37D-10 OVMax= 2.01D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.14D-09 CP: 1.00D+00 1.11D+00 7.61D-01 7.34D-01 8.32D-01 CP: 7.21D-01 8.74D-01 8.23D-01 7.39D-01 E= -3298.68956471379 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 9.24D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68956471379 IErMin=10 ErrMin= 9.24D-08 ErrMax= 9.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-12 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.989D-05 0.234D-03-0.385D-03-0.138D-02-0.718D-02-0.998D-02 Coeff-Com: 0.108D-01 0.964D-01 0.268D+00 0.643D+00 Coeff: -0.989D-05 0.234D-03-0.385D-03-0.138D-02-0.718D-02-0.998D-02 Coeff: 0.108D-01 0.964D-01 0.268D+00 0.643D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.80D-09 MaxDP=4.87D-07 DE=-2.04D-10 OVMax= 6.26D-07 Error on total polarization charges = 0.01319 SCF Done: E(RB3LYP) = -3298.68956471 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0283 KE= 3.207778866888D+03 PE=-2.290978274992D+04 EE= 8.832804708161D+03 Leave Link 502 at Sun Jan 5 01:23:49 2025, MaxMem= 4026531840 cpu: 1675.1 elap: 74.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:23:49 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= 42778 NPrTT= 267116 LenC2= 26985 LenP2D= 82750. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 306 Leave Link 701 at Sun Jan 5 01:23:52 2025, MaxMem= 4026531840 cpu: 70.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:23:52 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:24:05 2025, MaxMem= 4026531840 cpu: 302.6 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.58397559D+00-9.10163645D+00-9.82446840D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000157330 -0.000041832 -0.000142389 2 6 -0.000359001 -0.000211165 0.000187507 3 6 0.000078573 0.000120298 -0.000160527 4 8 -0.000091573 0.000057756 0.000305759 5 6 0.000152107 0.000169127 0.000072582 6 16 0.000126209 0.000100572 -0.000245884 7 1 -0.000063515 -0.000031677 0.000008909 8 1 0.000030740 -0.000019618 -0.000028830 9 1 -0.000022210 -0.000024114 0.000068530 10 1 -0.000002542 -0.000027088 -0.000011850 11 7 -0.000163710 -0.000177418 -0.000030615 12 6 0.000304096 0.000334973 -0.000051650 13 6 -0.000158548 -0.000214862 0.000172402 14 8 0.000204860 0.000026691 -0.000136433 15 6 -0.000055928 -0.000190603 0.000151811 16 16 -0.000187427 -0.000106821 -0.000269465 17 1 0.000085036 -0.000037347 -0.000023741 18 1 0.000004671 0.000008651 -0.000040562 19 1 0.000006692 -0.000002441 -0.000053974 20 1 -0.000019229 0.000049551 0.000022165 21 7 0.000042794 -0.000039014 0.000005000 22 6 -0.000051558 0.000145919 -0.000025635 23 6 0.000142820 -0.000151539 0.000062171 24 8 -0.000241242 0.000152543 -0.000052213 25 6 0.000064926 -0.000089503 0.000039546 26 6 0.000154614 0.000040721 0.000044393 27 7 0.000021565 0.000073519 0.000000547 28 6 -0.000172106 0.000042118 0.000192756 29 6 -0.000074754 0.000283216 0.000112822 30 7 0.000208642 -0.000410658 -0.000321627 31 1 -0.000040088 0.000017989 -0.000068600 32 1 0.000043134 0.000036322 -0.000023442 33 1 -0.000024851 -0.000069628 -0.000017509 34 1 0.000034361 0.000030871 0.000027379 35 1 -0.000009928 -0.000089264 -0.000004629 36 1 -0.000023040 -0.000001138 -0.000004911 37 1 -0.000025720 -0.000009573 -0.000029781 38 7 0.000057507 0.000016721 0.000031550 39 6 -0.000017677 0.000030908 0.000023237 40 6 -0.000070560 -0.000015553 0.000103996 41 8 0.000055629 0.000032298 -0.000034270 42 6 0.000033427 -0.000006674 -0.000025043 43 6 -0.000019322 0.000084249 -0.000181572 44 7 0.000019661 0.000033291 0.000070291 45 6 0.000099718 -0.000037805 0.000265777 46 6 -0.000101175 -0.000114822 -0.000073580 47 7 -0.000166105 0.000272050 0.000212343 48 1 -0.000138359 0.000001266 0.000013046 49 1 -0.000043063 -0.000054941 0.000020178 50 1 0.000009928 -0.000050112 -0.000018637 51 1 -0.000013110 -0.000012861 -0.000004131 52 1 0.000013262 -0.000007900 0.000024271 53 1 0.000058015 -0.000001084 -0.000002534 54 1 0.000009665 0.000004707 0.000001910 55 30 0.000044551 -0.000002289 -0.000105326 56 6 0.000019766 0.000044073 -0.000162105 57 8 0.000023187 -0.000021446 0.000133653 58 6 -0.000094208 0.000084765 0.000066407 59 1 -0.000002885 -0.000005379 0.000008046 60 1 0.000053756 -0.000018586 0.000023197 61 1 0.000020504 -0.000033646 -0.000029339 62 7 -0.000162252 -0.000030035 -0.000011049 63 1 0.000027036 0.000036475 0.000052455 64 1 0.000068294 0.000010290 0.000000255 65 6 0.000089951 0.000050188 0.000204050 66 8 0.000013366 -0.000043878 -0.000076849 67 6 -0.000010050 -0.000079314 -0.000042385 68 1 -0.000025507 -0.000005445 0.000011677 69 1 -0.000005539 0.000008774 0.000011671 70 1 -0.000014394 0.000008597 -0.000007321 71 7 0.000206295 0.000320709 -0.000017427 72 1 -0.000176561 -0.000138898 0.000017241 73 1 -0.000053550 -0.000142631 -0.000098539 74 6 -0.000072024 -0.000057460 -0.000106527 75 8 0.000007562 -0.000030057 0.000042212 76 6 0.000106669 0.000086773 0.000001150 77 1 -0.000021946 0.000011387 0.000015351 78 1 0.000017089 -0.000049757 0.000010701 79 1 -0.000046831 0.000000010 0.000000193 80 7 -0.000087018 -0.000101607 -0.000018490 81 1 0.000059460 0.000073671 0.000033821 82 1 0.000003916 0.000069396 -0.000029774 83 6 0.000267581 0.000196154 -0.000105787 84 8 -0.000077218 -0.000159964 0.000045906 85 6 0.000017402 -0.000176500 -0.000011459 86 1 -0.000035982 0.000044041 0.000047465 87 1 -0.000034124 0.000027924 -0.000040830 88 1 -0.000021891 0.000029772 -0.000025433 89 7 0.000025571 0.000054732 -0.000000422 90 1 -0.000012158 0.000008042 0.000013871 91 1 0.000018542 0.000011850 -0.000007099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410658 RMS 0.000104551 Leave Link 716 at Sun Jan 5 01:24:05 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 0.002032336 RMS 0.000191345 Search for a local minimum. Step number 85 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19135D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 85 DE= -3.20D-05 DEPred=-1.54D-05 R= 2.07D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 6.8598D-01 4.2877D-01 Trust test= 2.07D+00 RLast= 1.43D-01 DXMaxT set to 4.29D-01 ITU= 1 1 1 1 -1 -1 1 1 1 0 0 1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 ITU= 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 ITU= 1 0 0 1 0 Eigenvalues --- -0.03697 0.00017 0.00070 0.00159 0.00217 Eigenvalues --- 0.00291 0.00300 0.00386 0.00442 0.00454 Eigenvalues --- 0.00495 0.00523 0.00549 0.00564 0.00627 Eigenvalues --- 0.00662 0.00707 0.00761 0.00893 0.00938 Eigenvalues --- 0.00971 0.01102 0.01226 0.01338 0.01353 Eigenvalues --- 0.01440 0.01469 0.01486 0.01533 0.01559 Eigenvalues --- 0.01579 0.01808 0.01957 0.01989 0.02051 Eigenvalues --- 0.02096 0.02115 0.02175 0.02196 0.02251 Eigenvalues --- 0.02279 0.02324 0.02362 0.02370 0.02415 Eigenvalues --- 0.02441 0.02467 0.02492 0.02536 0.02558 Eigenvalues --- 0.02603 0.02726 0.02849 0.03136 0.03216 Eigenvalues --- 0.03422 0.03501 0.03667 0.03742 0.03870 Eigenvalues --- 0.04151 0.04197 0.04282 0.04677 0.04776 Eigenvalues --- 0.04788 0.04964 0.05015 0.05274 0.05376 Eigenvalues --- 0.05448 0.05642 0.05918 0.05950 0.06072 Eigenvalues --- 0.06100 0.06274 0.06430 0.06514 0.06670 Eigenvalues --- 0.06768 0.06948 0.06969 0.07017 0.07174 Eigenvalues --- 0.07529 0.07570 0.07584 0.07599 0.07903 Eigenvalues --- 0.08090 0.09553 0.09678 0.09795 0.10164 Eigenvalues --- 0.11034 0.11510 0.11624 0.12204 0.12493 Eigenvalues --- 0.12829 0.13029 0.13783 0.13942 0.14549 Eigenvalues --- 0.14762 0.15045 0.15445 0.15680 0.15791 Eigenvalues --- 0.15866 0.15893 0.15926 0.15928 0.15956 Eigenvalues --- 0.15969 0.15988 0.15989 0.15993 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16015 Eigenvalues --- 0.16022 0.16026 0.16044 0.16053 0.16086 Eigenvalues --- 0.16100 0.16153 0.16210 0.16303 0.16616 Eigenvalues --- 0.16840 0.17198 0.17490 0.17886 0.18237 Eigenvalues --- 0.18521 0.18753 0.19753 0.20127 0.20925 Eigenvalues --- 0.21252 0.21993 0.22255 0.22289 0.22437 Eigenvalues --- 0.22803 0.22874 0.23058 0.23473 0.23644 Eigenvalues --- 0.23832 0.23933 0.24127 0.24667 0.24806 Eigenvalues --- 0.24891 0.24956 0.25032 0.25083 0.25164 Eigenvalues --- 0.25259 0.25345 0.25434 0.25537 0.25685 Eigenvalues --- 0.25914 0.26350 0.26726 0.28706 0.28813 Eigenvalues --- 0.29031 0.29421 0.29455 0.29824 0.30017 Eigenvalues --- 0.30978 0.31154 0.31512 0.31534 0.31567 Eigenvalues --- 0.31913 0.32161 0.32978 0.33338 0.33497 Eigenvalues --- 0.33832 0.34619 0.34723 0.34799 0.34809 Eigenvalues --- 0.34811 0.34812 0.34813 0.34815 0.34815 Eigenvalues --- 0.34828 0.34840 0.34893 0.35315 0.35735 Eigenvalues --- 0.35797 0.35945 0.35957 0.36002 0.36018 Eigenvalues --- 0.36033 0.36066 0.36068 0.36102 0.36112 Eigenvalues --- 0.36132 0.36143 0.36274 0.36432 0.36479 Eigenvalues --- 0.37729 0.38896 0.40915 0.43131 0.43882 Eigenvalues --- 0.45039 0.45696 0.45965 0.45970 0.45975 Eigenvalues --- 0.46004 0.46011 0.46052 0.46282 0.47372 Eigenvalues --- 0.48095 0.48240 0.51129 0.51241 0.51337 Eigenvalues --- 0.51454 0.51485 0.52274 0.53534 0.54087 Eigenvalues --- 0.54342 0.54702 0.54866 0.55231 0.56044 Eigenvalues --- 0.56220 0.56854 0.57487 0.58430 0.61354 Eigenvalues --- 0.73342 0.91208 0.91490 0.91817 0.93633 Eigenvalues --- 0.95398 0.97286 0.97639 1.02521 1.31168 Eigenvalues --- 1.55618 2.46668 Eigenvalue 1 is -3.70D-02 should be greater than 0.000000 Eigenvector: D67 D65 D66 D70 D69 1 0.30821 0.29623 0.29468 -0.26115 -0.18808 D188 A108 D191 D129 D123 1 0.17959 -0.17869 0.17861 -0.15773 0.15685 Use linear search instead of GDIIS. RFO step: Lambda=-3.69875667D-02 EMin=-3.69747368D-02 I= 1 Eig= -3.70D-02 Dot1= 4.13D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.13D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.77D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.28361883 RMS(Int)= 0.01090379 Iteration 2 RMS(Cart)= 0.08989176 RMS(Int)= 0.00104624 Iteration 3 RMS(Cart)= 0.00223984 RMS(Int)= 0.00060842 Iteration 4 RMS(Cart)= 0.00000319 RMS(Int)= 0.00060842 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060842 ITry= 1 IFail=0 DXMaxC= 1.79D+00 DCOld= 1.00D+10 DXMaxT= 4.29D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75536 0.00006 0.00000 -0.00208 -0.00208 2.75328 R2 1.91153 -0.00002 0.00000 0.00115 0.00115 1.91269 R3 2.57561 -0.00004 0.00000 -0.01214 -0.01214 2.56347 R4 2.89472 0.00020 0.00000 -0.00318 -0.00318 2.89154 R5 2.91905 -0.00035 0.00000 0.01744 0.01744 2.93649 R6 2.06356 0.00004 0.00000 0.00350 0.00350 2.06706 R7 2.35181 0.00030 0.00000 -0.00702 -0.00702 2.34478 R8 2.53107 -0.00002 0.00000 -0.01447 -0.01447 2.51660 R9 3.49826 0.00009 0.00000 0.00295 0.00295 3.50121 R10 2.06673 0.00002 0.00000 0.00153 0.00153 2.06826 R11 2.06608 -0.00002 0.00000 0.00147 0.00147 2.06755 R12 4.41850 -0.00013 0.00000 -0.01515 -0.01515 4.40335 R13 2.76302 -0.00022 0.00000 0.00545 0.00545 2.76847 R14 1.92234 0.00009 0.00000 0.00389 0.00389 1.92624 R15 2.57102 -0.00004 0.00000 -0.00056 -0.00056 2.57047 R16 2.91767 0.00002 0.00000 0.02866 0.02866 2.94633 R17 2.91292 -0.00004 0.00000 0.00775 0.00775 2.92067 R18 2.06083 -0.00002 0.00000 -0.00078 -0.00078 2.06005 R19 2.32710 -0.00021 0.00000 -0.00413 -0.00413 2.32297 R20 2.56499 -0.00002 0.00000 -0.00782 -0.00782 2.55717 R21 3.49776 -0.00001 0.00000 0.00346 0.00346 3.50122 R22 2.06883 0.00003 0.00000 -0.00055 -0.00055 2.06827 R23 2.06386 -0.00005 0.00000 -0.00336 -0.00336 2.06051 R24 4.40792 -0.00041 0.00000 -0.01977 -0.01977 4.38815 R25 2.74895 0.00004 0.00000 0.00028 0.00028 2.74923 R26 1.91204 -0.00005 0.00000 0.00222 0.00222 1.91426 R27 2.58778 0.00002 0.00000 -0.00745 -0.00745 2.58033 R28 2.91151 0.00006 0.00000 0.00225 0.00225 2.91376 R29 2.93611 0.00000 0.00000 0.00213 0.00213 2.93824 R30 2.06800 -0.00003 0.00000 -0.00095 -0.00095 2.06706 R31 2.33763 0.00028 0.00000 -0.00203 -0.00203 2.33560 R32 2.54029 -0.00002 0.00000 -0.00367 -0.00367 2.53662 R33 2.82340 -0.00006 0.00000 -0.00239 -0.00239 2.82101 R34 2.07372 -0.00001 0.00000 -0.00348 -0.00348 2.07024 R35 2.06950 -0.00001 0.00000 0.00102 0.00102 2.07053 R36 2.61743 0.00002 0.00000 0.00074 0.00064 2.61807 R37 2.59221 -0.00013 0.00000 -0.00080 -0.00082 2.59138 R38 2.55235 0.00008 0.00000 -0.00460 -0.00466 2.54769 R39 1.91292 0.00003 0.00000 -0.00316 -0.00316 1.90976 R40 2.61300 -0.00025 0.00000 0.00394 0.00403 2.61703 R41 2.04113 -0.00001 0.00000 0.00029 0.00029 2.04142 R42 2.50501 0.00011 0.00000 -0.00237 -0.00228 2.50273 R43 2.04038 -0.00001 0.00000 -0.00099 -0.00099 2.03939 R44 4.00830 -0.00002 0.00000 0.03065 0.03065 4.03895 R45 2.74413 -0.00004 0.00000 0.00719 0.00719 2.75132 R46 1.92916 -0.00011 0.00000 0.00053 0.00053 1.92969 R47 2.58859 -0.00015 0.00000 -0.00884 -0.00884 2.57975 R48 2.91787 -0.00010 0.00000 0.00874 0.00874 2.92661 R49 2.92949 0.00002 0.00000 0.00539 0.00539 2.93488 R50 2.06942 -0.00002 0.00000 0.00141 0.00141 2.07083 R51 2.32816 0.00002 0.00000 -0.00009 -0.00009 2.32807 R52 2.55070 -0.00006 0.00000 -0.00054 -0.00054 2.55016 R53 2.82300 0.00003 0.00000 0.01129 0.01129 2.83429 R54 2.07104 0.00005 0.00000 0.00278 0.00278 2.07382 R55 2.06657 0.00001 0.00000 -0.00587 -0.00587 2.06071 R56 2.61842 0.00002 0.00000 0.00516 0.00518 2.62361 R57 2.59100 0.00002 0.00000 -0.00247 -0.00247 2.58853 R58 2.55498 -0.00001 0.00000 0.00418 0.00419 2.55917 R59 1.91261 -0.00003 0.00000 0.00261 0.00261 1.91522 R60 2.61242 -0.00009 0.00000 0.00195 0.00193 2.61435 R61 2.03912 0.00003 0.00000 -0.00010 -0.00010 2.03902 R62 2.50689 0.00001 0.00000 -0.00184 -0.00185 2.50504 R63 2.04000 0.00000 0.00000 0.00035 0.00035 2.04034 R64 4.01558 -0.00019 0.00000 -0.04392 -0.04392 3.97166 R65 2.32974 -0.00010 0.00000 0.00010 0.00010 2.32984 R66 2.86981 0.00003 0.00000 -0.00341 -0.00341 2.86639 R67 2.06734 -0.00001 0.00000 0.00046 0.00046 2.06780 R68 2.06586 0.00001 0.00000 0.00105 0.00105 2.06691 R69 2.06975 0.00002 0.00000 -0.00007 -0.00007 2.06968 R70 1.90902 -0.00006 0.00000 0.00069 0.00069 1.90970 R71 1.91412 -0.00001 0.00000 0.00081 0.00081 1.91493 R72 2.33238 -0.00007 0.00000 0.00327 0.00327 2.33565 R73 2.87391 -0.00006 0.00000 -0.00090 -0.00090 2.87301 R74 2.06891 -0.00001 0.00000 -0.00194 -0.00194 2.06697 R75 2.06633 -0.00002 0.00000 0.00157 0.00157 2.06790 R76 2.06903 0.00002 0.00000 0.00215 0.00215 2.07118 R77 1.92312 -0.00011 0.00000 0.00690 0.00690 1.93002 R78 1.91193 -0.00004 0.00000 0.00082 0.00082 1.91275 R79 2.32513 -0.00001 0.00000 0.00268 0.00268 2.32781 R80 2.86518 -0.00002 0.00000 -0.00685 -0.00685 2.85834 R81 2.06600 -0.00001 0.00000 0.00166 0.00166 2.06766 R82 2.06571 0.00002 0.00000 0.00143 0.00143 2.06714 R83 2.07053 0.00001 0.00000 -0.00108 -0.00108 2.06945 R84 1.91004 -0.00002 0.00000 -0.00070 -0.00070 1.90933 R85 1.91151 0.00003 0.00000 -0.00082 -0.00082 1.91069 R86 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0.00000 -0.04377 -0.04529 0.24275 D131 -1.68413 0.00012 0.00000 -0.07303 -0.07361 -1.75774 D132 1.53398 -0.00001 0.00000 -0.00669 -0.00667 1.52731 D133 -0.63718 0.00001 0.00000 -0.00446 -0.00444 -0.64162 D134 -2.72133 -0.00002 0.00000 0.00443 0.00443 -2.71690 D135 -1.88361 0.00001 0.00000 -0.01087 -0.01087 -1.89448 D136 2.22842 0.00003 0.00000 -0.00864 -0.00865 2.21977 D137 0.14427 -0.00001 0.00000 0.00025 0.00022 0.14450 D138 0.12006 0.00007 0.00000 0.00974 0.00963 0.12968 D139 -3.04995 -0.00002 0.00000 -0.00987 -0.00979 -3.05974 D140 2.98590 0.00010 0.00000 0.00802 0.00794 2.99384 D141 -0.18410 0.00001 0.00000 -0.01159 -0.01147 -0.19558 D142 -3.06185 0.00006 0.00000 -0.03780 -0.03787 -3.09972 D143 0.09143 0.00004 0.00000 0.04695 0.04704 0.13847 D144 -0.86382 -0.00001 0.00000 -0.03004 -0.03009 -0.89391 D145 2.28946 -0.00003 0.00000 0.05471 0.05481 2.34427 D146 1.18655 0.00004 0.00000 -0.04245 -0.04255 1.14399 D147 -1.94336 0.00002 0.00000 0.04231 0.04236 -1.90101 D148 -1.03776 0.00001 0.00000 -0.00414 -0.00413 -1.04189 D149 1.07075 -0.00002 0.00000 0.00403 0.00403 1.07477 D150 3.08509 -0.00002 0.00000 -0.00251 -0.00250 3.08259 D151 3.02071 0.00003 0.00000 -0.00502 -0.00499 3.01572 D152 -1.15397 0.00001 0.00000 0.00314 0.00316 -1.15080 D153 0.86038 0.00000 0.00000 -0.00340 -0.00336 0.85701 D154 1.01349 0.00003 0.00000 -0.00628 -0.00631 1.00718 D155 3.12200 0.00000 0.00000 0.00189 0.00185 3.12385 D156 -1.14684 -0.00001 0.00000 -0.00465 -0.00468 -1.15152 D157 -0.00715 0.00002 0.00000 -0.01367 -0.01352 -0.02067 D158 3.11020 0.00002 0.00000 -0.03925 -0.03909 3.07112 D159 -3.13662 0.00000 0.00000 0.07423 0.07407 -3.06255 D160 -0.01926 0.00000 0.00000 0.04865 0.04849 0.02923 D161 -1.44359 -0.00006 0.00000 -0.00738 -0.00737 -1.45096 D162 1.66501 -0.00009 0.00000 -0.00410 -0.00410 1.66091 D163 2.72446 -0.00000 0.00000 -0.01028 -0.01029 2.71418 D164 -0.45013 -0.00003 0.00000 -0.00701 -0.00702 -0.45715 D165 0.68182 -0.00002 0.00000 -0.01129 -0.01129 0.67054 D166 -2.49277 -0.00005 0.00000 -0.00802 -0.00802 -2.50079 D167 3.11776 0.00002 0.00000 -0.00286 -0.00282 3.11494 D168 -0.03729 -0.00001 0.00000 -0.00757 -0.00757 -0.04486 D169 0.00199 0.00005 0.00000 -0.00519 -0.00516 -0.00318 D170 3.13013 0.00002 0.00000 -0.00990 -0.00991 3.12021 D171 -3.11470 -0.00002 0.00000 0.01530 0.01533 -3.09937 D172 -0.00046 0.00002 0.00000 0.00073 0.00073 0.00028 D173 -0.00126 -0.00004 0.00000 0.01851 0.01849 0.01723 D174 3.11299 -0.00000 0.00000 0.00394 0.00390 3.11688 D175 -0.00206 -0.00004 0.00000 -0.01050 -0.01049 -0.01255 D176 3.13680 -0.00003 0.00000 0.00056 0.00055 3.13735 D177 -3.13037 -0.00001 0.00000 -0.00596 -0.00596 -3.13633 D178 0.00849 0.00000 0.00000 0.00510 0.00509 0.01357 D179 0.00006 0.00002 0.00000 -0.02506 -0.02512 -0.02506 D180 -3.10945 0.00002 0.00000 -0.02664 -0.02669 -3.13614 D181 -3.11613 -0.00002 0.00000 -0.01152 -0.01154 -3.12767 D182 0.05755 -0.00002 0.00000 -0.01309 -0.01311 0.04443 D183 0.00123 0.00001 0.00000 0.02153 0.02145 0.02269 D184 3.11066 -0.00001 0.00000 0.02096 0.02091 3.13157 D185 -3.13755 0.00000 0.00000 0.01016 0.01013 -3.12742 D186 -0.02812 -0.00002 0.00000 0.00958 0.00959 -0.01854 D187 1.59113 0.00016 0.00000 -0.03459 -0.03515 1.55597 D188 -2.36308 -0.00020 0.00000 0.10775 0.10857 -2.25452 D189 -0.39631 -0.00010 0.00000 -0.00148 -0.00176 -0.39807 D190 -1.51192 0.00018 0.00000 -0.03517 -0.03571 -1.54763 D191 0.81706 -0.00019 0.00000 0.10717 0.10800 0.92506 D192 2.78383 -0.00009 0.00000 -0.00206 -0.00232 2.78151 D193 -2.25089 -0.00003 0.00000 -0.00721 -0.00722 -2.25810 D194 -0.12594 -0.00001 0.00000 -0.00814 -0.00814 -0.13408 D195 1.99159 0.00001 0.00000 -0.01187 -0.01187 1.97972 D196 0.89355 0.00002 0.00000 0.00016 0.00016 0.89371 D197 3.01850 0.00003 0.00000 -0.00077 -0.00077 3.01773 D198 -1.14715 0.00006 0.00000 -0.00450 -0.00449 -1.15165 D199 -2.13418 -0.00004 0.00000 -0.03442 -0.03447 -2.16865 D200 -0.01262 -0.00003 0.00000 -0.03523 -0.03528 -0.04790 D201 2.10970 -0.00003 0.00000 -0.03859 -0.03865 2.07104 D202 1.01045 0.00002 0.00000 0.02218 0.02224 1.03270 D203 3.13202 0.00002 0.00000 0.02137 0.02143 -3.12974 D204 -1.02886 0.00003 0.00000 0.01801 0.01806 -1.01080 D205 -2.34506 -0.00005 0.00000 0.01169 0.01166 -2.33340 D206 -0.21770 -0.00002 0.00000 0.01811 0.01808 -0.19961 D207 1.89305 0.00001 0.00000 0.01035 0.01035 1.90340 D208 0.79803 0.00000 0.00000 -0.02172 -0.02171 0.77631 D209 2.92539 0.00003 0.00000 -0.01529 -0.01528 2.91011 D210 -1.24705 0.00006 0.00000 -0.02306 -0.02301 -1.27006 D211 -1.84755 -0.00000 0.00000 0.01141 0.01147 -1.83608 D212 0.26432 0.00005 0.00000 0.00840 0.00847 0.27278 D213 2.39630 0.00003 0.00000 0.01041 0.01048 2.40678 D214 1.26580 -0.00009 0.00000 -0.00857 -0.00863 1.25717 D215 -2.90552 -0.00003 0.00000 -0.01157 -0.01164 -2.91715 D216 -0.77353 -0.00006 0.00000 -0.00956 -0.00962 -0.78316 Item Value Threshold Converged? Maximum Force 0.002032 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 1.792251 0.001800 NO RMS Displacement 0.365210 0.001200 NO Predicted change in Energy=-7.041216D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:24:05 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.931010 4.922438 -0.787848 2 6 0 1.753037 5.085811 -1.629548 3 6 0 1.384519 6.570881 -1.638765 4 8 0 1.196634 7.187955 -0.578804 5 6 0 0.585213 4.216476 -1.086301 6 16 0 -0.914633 4.236977 -2.173846 7 1 0 2.970354 5.458657 0.069689 8 1 0 2.016782 4.756070 -2.638606 9 1 0 0.974120 3.197016 -1.000696 10 1 0 0.327500 4.562772 -0.080956 11 7 0 -0.404218 8.788540 1.169829 12 6 0 -1.307474 7.734058 1.637218 13 6 0 -0.542811 6.671982 2.484671 14 8 0 -0.892705 6.429962 3.637966 15 6 0 -2.073254 7.196083 0.407219 16 16 0 -3.319158 5.875060 0.775131 17 1 0 0.187424 8.572561 0.368376 18 1 0 -1.990060 8.223286 2.332286 19 1 0 -2.587022 8.047828 -0.049361 20 1 0 -1.356962 6.827739 -0.327737 21 7 0 -2.731325 -3.244114 2.348539 22 6 0 -3.168133 -1.905831 1.981477 23 6 0 -4.115932 -1.860562 0.766133 24 8 0 -4.925906 -0.932731 0.663016 25 6 0 -1.914419 -1.014923 1.753347 26 6 0 -2.201114 0.424947 1.483033 27 7 0 -2.738052 1.276966 2.434434 28 6 0 -2.016992 1.210729 0.374378 29 6 0 -2.899103 2.496409 1.882523 30 7 0 -2.453306 2.498889 0.635420 31 1 0 -1.740196 -3.453274 2.341876 32 1 0 -3.759288 -1.506978 2.810897 33 1 0 -1.306044 -1.093163 2.661052 34 1 0 -1.314568 -1.417669 0.929649 35 1 0 -2.968512 1.040912 3.389672 36 1 0 -1.589258 0.940248 -0.580015 37 1 0 -3.291154 3.352774 2.409403 38 7 0 -7.252508 0.093773 -0.560639 39 6 0 -7.658395 0.224490 -1.952730 40 6 0 -8.413775 -1.003993 -2.517259 41 8 0 -8.768629 -1.028119 -3.696760 42 6 0 -6.462386 0.539639 -2.892021 43 6 0 -5.739666 1.811639 -2.561530 44 7 0 -6.122093 3.084110 -2.964135 45 6 0 -4.617358 2.017491 -1.803650 46 6 0 -5.251572 3.985763 -2.451084 47 7 0 -4.331587 3.368706 -1.723001 48 1 0 -6.355408 -0.343251 -0.343928 49 1 0 -8.365367 1.061004 -1.988652 50 1 0 -5.747101 -0.291044 -2.840428 51 1 0 -6.847992 0.559063 -3.911863 52 1 0 -6.909950 3.316089 -3.557957 53 1 0 -4.024228 1.279384 -1.286307 54 1 0 -5.319481 5.050582 -2.616325 55 30 0 -2.696545 4.170651 -0.673847 56 6 0 3.921984 4.042893 -1.078604 57 8 0 3.906594 3.336730 -2.089118 58 6 0 5.046065 3.980242 -0.062095 59 1 0 6.000806 4.081247 -0.587077 60 1 0 4.975296 4.752103 0.709617 61 1 0 5.032727 2.997682 0.421562 62 7 0 1.299242 7.174724 -2.822659 63 1 0 1.409715 6.664730 -3.688080 64 1 0 0.990864 8.138906 -2.868570 65 6 0 -0.386692 10.031595 1.721861 66 8 0 -1.123479 10.370404 2.654588 67 6 0 0.559295 11.011160 1.045863 68 1 0 1.249832 11.409512 1.794768 69 1 0 1.136661 10.565234 0.230225 70 1 0 -0.016693 11.854513 0.648046 71 7 0 0.515723 6.070367 1.894155 72 1 0 0.887590 6.346162 0.983798 73 1 0 1.071101 5.450428 2.470129 74 6 0 -3.583260 -4.109136 2.973367 75 8 0 -4.783436 -3.860131 3.095674 76 6 0 -2.954467 -5.396728 3.457708 77 1 0 -3.588344 -6.241597 3.172080 78 1 0 -1.943611 -5.554317 3.070514 79 1 0 -2.909503 -5.366992 4.551486 80 7 0 -3.931571 -2.795436 -0.179301 81 1 0 -3.308853 -3.576784 -0.029045 82 1 0 -4.536306 -2.809101 -0.989499 83 6 0 -7.869417 0.815301 0.420401 84 8 0 -8.871088 1.496143 0.194408 85 6 0 -7.272843 0.664402 1.808535 86 1 0 -7.930595 0.031302 2.416159 87 1 0 -6.275617 0.218774 1.795831 88 1 0 -7.236962 1.649744 2.280602 89 7 0 -8.747522 -1.959164 -1.624298 90 1 0 -8.497909 -1.876537 -0.649460 91 1 0 -9.295271 -2.754015 -1.926237 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0686412 0.0274767 0.0245620 Leave Link 202 at Sun Jan 5 01:24:05 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7629.1842779060 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6736 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.54D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 484 GePol: Fraction of low-weight points (<1% of avg) = 7.19% GePol: Cavity surface area = 853.129 Ang**2 GePol: Cavity volume = 966.146 Ang**3 Leave Link 301 at Sun Jan 5 01:24:06 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 27265 LenP2D= 83819. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.03D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 782 782 782 782 782 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:24:07 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:24:07 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.030817 -0.013200 -0.128932 Rot= 0.999996 -0.001494 -0.002487 0.000357 Ang= -0.34 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.38446207667 Leave Link 401 at Sun Jan 5 01:24:10 2025, MaxMem= 4026531840 cpu: 68.5 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 136121088. Iteration 1 A*A^-1 deviation from unit magnitude is 1.47D-14 for 843. Iteration 1 A*A^-1 deviation from orthogonality is 8.51D-15 for 5954 276. Iteration 1 A^-1*A deviation from unit magnitude is 1.60D-14 for 843. Iteration 1 A^-1*A deviation from orthogonality is 3.97D-15 for 5196 828. E= -3298.36965199938 DIIS: error= 8.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.36965199938 IErMin= 1 ErrMin= 8.29D-03 ErrMax= 8.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-01 BMatP= 1.80D-01 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.754 Goal= None Shift= 0.000 GapD= 0.754 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.29D-04 MaxDP=5.77D-02 OVMax= 7.06D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.28D-04 CP: 9.97D-01 E= -3298.67587853293 Delta-E= -0.306226533541 Rises=F Damp=F DIIS: error= 1.26D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.67587853293 IErMin= 2 ErrMin= 1.26D-03 ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-03 BMatP= 1.80D-01 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: -0.513D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.506D-01 0.105D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=1.03D-02 DE=-3.06D-01 OVMax= 1.48D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.32D-04 CP: 9.96D-01 1.08D+00 E= -3298.67676645026 Delta-E= -0.000887917331 Rises=F Damp=F DIIS: error= 1.75D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.67676645026 IErMin= 2 ErrMin= 1.26D-03 ErrMax= 1.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-03 BMatP= 3.11D-03 IDIUse=3 WtCom= 1.93D-01 WtEn= 8.07D-01 Coeff-Com: -0.419D-01 0.602D+00 0.440D+00 Coeff-En: 0.000D+00 0.416D+00 0.584D+00 Coeff: -0.810D-02 0.452D+00 0.556D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=9.12D-03 DE=-8.88D-04 OVMax= 1.10D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.97D-05 CP: 9.96D-01 1.09D+00 3.71D-01 E= -3298.67936772821 Delta-E= -0.002601277954 Rises=F Damp=F DIIS: error= 8.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.67936772821 IErMin= 4 ErrMin= 8.23D-04 ErrMax= 8.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-03 BMatP= 3.11D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.23D-03 Coeff-Com: -0.142D-01 0.171D+00 0.363D+00 0.480D+00 Coeff-En: 0.000D+00 0.000D+00 0.259D+00 0.741D+00 Coeff: -0.141D-01 0.169D+00 0.363D+00 0.482D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.17D-05 MaxDP=3.70D-03 DE=-2.60D-03 OVMax= 6.15D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.74D-05 CP: 9.96D-01 1.09D+00 5.90D-01 5.90D-01 E= -3298.68042756375 Delta-E= -0.001059835540 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68042756375 IErMin= 5 ErrMin= 2.79D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-05 BMatP= 1.33D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: -0.382D-02 0.341D-01 0.176D+00 0.305D+00 0.489D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.380D-02 0.340D-01 0.176D+00 0.304D+00 0.490D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=9.55D-06 MaxDP=9.40D-04 DE=-1.06D-03 OVMax= 1.16D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.50D-06 CP: 9.96D-01 1.09D+00 5.95D-01 6.54D-01 6.10D-01 E= -3298.68047270944 Delta-E= -0.000045145691 Rises=F Damp=F DIIS: error= 5.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68047270944 IErMin= 6 ErrMin= 5.16D-05 ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-06 BMatP= 5.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-03-0.925D-02 0.269D-01 0.674D-01 0.223D+00 0.692D+00 Coeff: 0.221D-03-0.925D-02 0.269D-01 0.674D-01 0.223D+00 0.692D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=2.45D-04 DE=-4.51D-05 OVMax= 3.16D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 9.96D-01 1.10D+00 6.00D-01 6.64D-01 6.69D-01 CP: 7.58D-01 E= -3298.68047492794 Delta-E= -0.000002218494 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68047492794 IErMin= 7 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-07 BMatP= 2.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-03-0.773D-02 0.600D-04 0.114D-01 0.814D-01 0.378D+00 Coeff-Com: 0.536D+00 Coeff: 0.408D-03-0.773D-02 0.600D-04 0.114D-01 0.814D-01 0.378D+00 Coeff: 0.536D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.86D-07 MaxDP=1.08D-04 DE=-2.22D-06 OVMax= 1.07D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.93D-07 CP: 9.96D-01 1.10D+00 6.00D-01 6.67D-01 6.77D-01 CP: 8.12D-01 6.88D-01 E= -3298.68047531624 Delta-E= -0.000000388301 Rises=F Damp=F DIIS: error= 4.12D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68047531624 IErMin= 8 ErrMin= 4.12D-06 ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 4.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-03-0.307D-02-0.241D-02-0.291D-03 0.210D-01 0.128D+00 Coeff-Com: 0.264D+00 0.592D+00 Coeff: 0.189D-03-0.307D-02-0.241D-02-0.291D-03 0.210D-01 0.128D+00 Coeff: 0.264D+00 0.592D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=2.37D-05 DE=-3.88D-07 OVMax= 3.65D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 9.96D-01 1.10D+00 6.00D-01 6.68D-01 6.82D-01 CP: 8.23D-01 7.38D-01 8.27D-01 E= -3298.68047533625 Delta-E= -0.000000020014 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68047533625 IErMin= 9 ErrMin= 2.60D-06 ErrMax= 2.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 2.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-04-0.257D-03-0.166D-02-0.284D-02-0.462D-02-0.797D-03 Coeff-Com: 0.540D-01 0.396D+00 0.560D+00 Coeff: 0.318D-04-0.257D-03-0.166D-02-0.284D-02-0.462D-02-0.797D-03 Coeff: 0.540D-01 0.396D+00 0.560D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=1.33D-05 DE=-2.00D-08 OVMax= 1.84D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.29D-08 CP: 9.96D-01 1.10D+00 6.00D-01 6.68D-01 6.82D-01 CP: 8.29D-01 7.58D-01 9.26D-01 6.52D-01 E= -3298.68047534612 Delta-E= -0.000000009866 Rises=F Damp=F DIIS: error= 7.30D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68047534612 IErMin=10 ErrMin= 7.30D-07 ErrMax= 7.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-10 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-05 0.160D-03-0.544D-03-0.128D-02-0.398D-02-0.118D-01 Coeff-Com: 0.108D-02 0.127D+00 0.258D+00 0.631D+00 Coeff: -0.180D-05 0.160D-03-0.544D-03-0.128D-02-0.398D-02-0.118D-01 Coeff: 0.108D-02 0.127D+00 0.258D+00 0.631D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=3.72D-06 DE=-9.87D-09 OVMax= 4.93D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 9.96D-01 1.10D+00 6.00D-01 6.68D-01 6.82D-01 CP: 8.29D-01 7.64D-01 9.44D-01 6.92D-01 7.56D-01 E= -3298.68047534633 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.68047534633 IErMin=11 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-11 BMatP= 4.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-05 0.113D-03-0.124D-03-0.404D-03-0.168D-02-0.624D-02 Coeff-Com: -0.494D-02 0.278D-01 0.826D-01 0.347D+00 0.556D+00 Coeff: -0.423D-05 0.113D-03-0.124D-03-0.404D-03-0.168D-02-0.624D-02 Coeff: -0.494D-02 0.278D-01 0.826D-01 0.347D+00 0.556D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=1.34D-06 DE=-2.07D-10 OVMax= 1.56D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.54D-09 CP: 9.96D-01 1.10D+00 6.00D-01 6.68D-01 6.82D-01 CP: 8.29D-01 7.64D-01 9.50D-01 7.02D-01 7.94D-01 CP: 6.66D-01 E= -3298.68047534652 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 5.43D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3298.68047534652 IErMin=12 ErrMin= 5.43D-08 ErrMax= 5.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-12 BMatP= 7.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-05 0.407D-04-0.165D-04-0.926D-04-0.480D-03-0.201D-02 Coeff-Com: -0.245D-02 0.254D-02 0.184D-01 0.115D+00 0.273D+00 0.596D+00 Coeff: -0.182D-05 0.407D-04-0.165D-04-0.926D-04-0.480D-03-0.201D-02 Coeff: -0.245D-02 0.254D-02 0.184D-01 0.115D+00 0.273D+00 0.596D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.90D-09 MaxDP=3.05D-07 DE=-1.96D-10 OVMax= 5.00D-07 Error on total polarization charges = 0.01334 SCF Done: E(RB3LYP) = -3298.68047535 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0283 KE= 3.207909269650D+03 PE=-2.302705915611D+04 EE= 8.891285133211D+03 Leave Link 502 at Sun Jan 5 01:25:37 2025, MaxMem= 4026531840 cpu: 1997.3 elap: 87.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:25:37 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= 42778 NPrTT= 267116 LenC2= 27265 LenP2D= 83819. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 306 Leave Link 701 at Sun Jan 5 01:25:40 2025, MaxMem= 4026531840 cpu: 70.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:25:41 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:25:54 2025, MaxMem= 4026531840 cpu: 312.5 elap: 13.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.60132023D+00-8.08183457D+00-1.68291212D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003606567 0.005270354 -0.000479513 2 6 -0.004979155 -0.001776462 0.000637472 3 6 0.000918748 -0.002213379 -0.003327188 4 8 0.002650736 0.000330191 0.004818925 5 6 0.002044008 0.001696595 -0.001146544 6 16 0.001633623 0.000826486 -0.000859566 7 1 0.000793507 -0.000309378 -0.001308490 8 1 0.000743373 -0.000958304 0.002203635 9 1 -0.001065475 -0.000064410 -0.000573601 10 1 -0.000010409 -0.001661982 -0.002091388 11 7 0.000344219 -0.001259390 0.002351076 12 6 0.003954979 0.000590813 -0.001722450 13 6 -0.005448320 0.007619236 -0.005703191 14 8 -0.001526572 -0.002043766 0.003688416 15 6 0.000207088 -0.000943767 0.002750221 16 16 0.000495582 0.002282705 -0.000022716 17 1 -0.000553902 0.000821495 0.003614428 18 1 -0.001265116 -0.002281007 0.000602879 19 1 -0.000393166 0.000381963 0.000848777 20 1 0.000386443 -0.001715939 -0.000717741 21 7 0.001479283 0.002763059 -0.003215904 22 6 -0.001161057 0.000735139 0.001618101 23 6 0.007187734 -0.001236173 -0.000609336 24 8 0.003391584 -0.001806825 -0.000345757 25 6 0.000409046 -0.000178644 0.000998836 26 6 0.000916411 0.000627860 0.001580134 27 7 -0.002773707 -0.001911309 -0.000503557 28 6 0.000283825 0.001569218 0.000668622 29 6 0.004615789 0.001495479 0.001008315 30 7 -0.001203360 -0.001334555 -0.001880005 31 1 -0.001089676 0.000846365 -0.000416339 32 1 -0.000337190 0.001634403 -0.000363302 33 1 0.001417475 -0.001010035 0.000694347 34 1 -0.001209756 0.000041880 -0.000110273 35 1 -0.000989293 -0.001020630 0.000882141 36 1 -0.000574812 -0.000053081 -0.000185102 37 1 -0.000304592 0.000346315 -0.000073392 38 7 0.000781866 0.000603243 -0.007643500 39 6 0.003819605 -0.001593837 -0.000501757 40 6 -0.010832992 0.007177311 0.003346654 41 8 0.004867019 -0.001563165 -0.001997123 42 6 0.001010972 0.001967112 0.002729465 43 6 0.000577000 -0.000180036 -0.001151113 44 7 -0.001271417 0.000380780 -0.001355238 45 6 -0.000734780 -0.000445217 0.003299964 46 6 -0.002480323 -0.002162364 0.001026759 47 7 0.001105850 -0.001778119 -0.002744818 48 1 -0.001099493 -0.001578497 0.000832366 49 1 -0.001004353 -0.002204334 0.000119542 50 1 0.000479150 0.001565711 -0.000106276 51 1 -0.000757093 0.000162196 -0.001935191 52 1 0.000595928 -0.000879233 0.000630670 53 1 -0.000126589 0.000375286 -0.000059005 54 1 -0.000478770 -0.000184581 -0.000201671 55 30 0.002001573 -0.002377516 0.001772658 56 6 0.003287757 -0.003924046 -0.000788936 57 8 0.000384772 0.000258823 0.000153697 58 6 0.000924912 -0.000079868 0.000106729 59 1 0.000054735 -0.000219244 0.000517034 60 1 0.000537842 -0.000341896 -0.000173187 61 1 0.000374962 -0.000089325 -0.000140365 62 7 -0.000466131 0.000538894 -0.007394362 63 1 -0.000399589 0.000919795 -0.000374712 64 1 0.000768755 -0.000176362 -0.000369354 65 6 -0.005897844 0.001386491 -0.006488858 66 8 0.004183289 -0.000453607 0.000637449 67 6 0.001307780 0.000579543 0.001107310 68 1 0.000808889 0.000818935 0.000077322 69 1 -0.000014880 0.000032006 0.000813294 70 1 -0.000212625 -0.000741521 0.000810721 71 7 0.001778889 -0.003684871 0.003329479 72 1 -0.003363522 0.004142206 0.002395024 73 1 -0.000209807 -0.000365085 0.000355861 74 6 -0.003718738 -0.003804631 -0.004784568 75 8 0.002556943 0.001447007 0.001417266 76 6 0.000339439 -0.001199248 0.002311385 77 1 0.000145996 0.000800954 0.000140295 78 1 -0.000549567 -0.000239580 0.000354441 79 1 0.000367255 -0.001198216 0.000688489 80 7 -0.000813508 -0.001084679 0.000568447 81 1 0.000088521 -0.000471987 0.000492155 82 1 -0.000022942 -0.000333386 -0.000624019 83 6 -0.001549254 -0.002684315 0.000306331 84 8 -0.002333873 0.003654565 0.002878432 85 6 -0.000025696 0.001793220 0.001216512 86 1 -0.000865177 0.000472828 -0.000371307 87 1 -0.002571457 0.001587129 0.000194360 88 1 -0.000551858 0.000594995 0.000738273 89 7 0.002496016 -0.001895813 0.000855572 90 1 0.001216116 -0.000091407 -0.000191117 91 1 0.000109124 0.000666436 -0.000138451 ------------------------------------------------------------------- Cartesian Forces: Max 0.010832992 RMS 0.002160694 Leave Link 716 at Sun Jan 5 01:25:54 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 0.056188756 RMS 0.006909546 Search for a local minimum. Step number 86 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69095D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 86 85 ITU= 0 1 1 1 1 -1 -1 1 1 1 0 0 1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 ITU= 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.43884 0.00019 0.00073 0.00142 0.00219 Eigenvalues --- 0.00284 0.00329 0.00389 0.00442 0.00458 Eigenvalues --- 0.00478 0.00536 0.00553 0.00566 0.00632 Eigenvalues --- 0.00664 0.00667 0.00771 0.00891 0.00944 Eigenvalues --- 0.00962 0.01072 0.01203 0.01334 0.01352 Eigenvalues --- 0.01370 0.01430 0.01472 0.01486 0.01568 Eigenvalues --- 0.01573 0.01846 0.01868 0.01985 0.02032 Eigenvalues --- 0.02094 0.02103 0.02171 0.02193 0.02232 Eigenvalues --- 0.02256 0.02333 0.02348 0.02382 0.02412 Eigenvalues --- 0.02463 0.02491 0.02494 0.02533 0.02566 Eigenvalues --- 0.02624 0.02691 0.02928 0.02993 0.03223 Eigenvalues --- 0.03309 0.03470 0.03666 0.03733 0.03843 Eigenvalues --- 0.04055 0.04180 0.04316 0.04621 0.04764 Eigenvalues --- 0.04816 0.04928 0.04982 0.05145 0.05352 Eigenvalues --- 0.05429 0.05481 0.05689 0.06005 0.06049 Eigenvalues --- 0.06118 0.06245 0.06353 0.06434 0.06584 Eigenvalues --- 0.06801 0.06957 0.06990 0.07036 0.07050 Eigenvalues --- 0.07288 0.07539 0.07568 0.07615 0.07664 Eigenvalues --- 0.07978 0.08580 0.09555 0.09646 0.09769 Eigenvalues --- 0.10283 0.11076 0.11577 0.11823 0.12097 Eigenvalues --- 0.12855 0.13006 0.13223 0.13857 0.14296 Eigenvalues --- 0.14563 0.14848 0.15095 0.15460 0.15680 Eigenvalues --- 0.15855 0.15878 0.15907 0.15923 0.15941 Eigenvalues --- 0.15961 0.15969 0.15982 0.15988 0.15992 Eigenvalues --- 0.15995 0.16002 0.16002 0.16002 0.16015 Eigenvalues --- 0.16019 0.16031 0.16044 0.16056 0.16065 Eigenvalues --- 0.16088 0.16096 0.16208 0.16212 0.16341 Eigenvalues --- 0.16713 0.16910 0.17263 0.17564 0.18179 Eigenvalues --- 0.18348 0.18700 0.19241 0.19873 0.20675 Eigenvalues --- 0.21129 0.21589 0.22004 0.22297 0.22400 Eigenvalues --- 0.22865 0.22963 0.23041 0.23414 0.23550 Eigenvalues --- 0.23721 0.23869 0.24012 0.24703 0.24818 Eigenvalues --- 0.24903 0.24937 0.25012 0.25129 0.25169 Eigenvalues --- 0.25261 0.25337 0.25429 0.25509 0.25704 Eigenvalues --- 0.25856 0.26264 0.26830 0.27560 0.28885 Eigenvalues --- 0.29119 0.29280 0.29455 0.29623 0.30111 Eigenvalues --- 0.30670 0.31116 0.31259 0.31516 0.31557 Eigenvalues --- 0.31594 0.32043 0.32546 0.33201 0.33512 Eigenvalues --- 0.33733 0.34402 0.34679 0.34739 0.34803 Eigenvalues --- 0.34810 0.34811 0.34813 0.34813 0.34815 Eigenvalues --- 0.34816 0.34836 0.34863 0.34933 0.35580 Eigenvalues --- 0.35763 0.35839 0.35968 0.35984 0.36010 Eigenvalues --- 0.36034 0.36059 0.36077 0.36091 0.36106 Eigenvalues --- 0.36118 0.36142 0.36153 0.36423 0.36498 Eigenvalues --- 0.37165 0.38101 0.41428 0.43754 0.43831 Eigenvalues --- 0.44635 0.45191 0.45966 0.45970 0.45973 Eigenvalues --- 0.45993 0.46016 0.46029 0.46386 0.47590 Eigenvalues --- 0.48122 0.48980 0.51003 0.51199 0.51249 Eigenvalues --- 0.51402 0.51476 0.51769 0.53357 0.54070 Eigenvalues --- 0.54362 0.54539 0.54849 0.54922 0.55893 Eigenvalues --- 0.56171 0.56568 0.57670 0.58436 0.61934 Eigenvalues --- 0.65588 0.78440 0.91500 0.91821 0.92597 Eigenvalues --- 0.94015 0.96171 0.97472 0.98483 1.04720 Eigenvalues --- 1.48134 1.82020 Eigenvalue 1 is -1.44D+00 should be greater than 0.000000 Eigenvector: A19 A32 A38 A34 D70 1 0.43218 -0.36599 0.35172 0.17225 -0.16944 R13 A35 D30 A105 R5 1 0.16042 0.15205 -0.15039 0.14998 0.12797 RFO step: Lambda=-1.43883919D+00 EMin=-1.43883881D+00 I= 1 Eig= -1.44D+00 Dot1= -4.43D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.43D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.83D-06. Quartic linear search produced a step of -0.97352. Maximum step size ( 0.429) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.33432206 RMS(Int)= 0.02726473 Iteration 2 RMS(Cart)= 0.36054148 RMS(Int)= 0.01608813 Iteration 3 RMS(Cart)= 0.24179471 RMS(Int)= 0.00405966 Iteration 4 RMS(Cart)= 0.01376420 RMS(Int)= 0.00082702 Iteration 5 RMS(Cart)= 0.00002914 RMS(Int)= 0.00082692 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082692 ITry= 1 IFail=0 DXMaxC= 5.59D+00 DCOld= 1.00D+10 DXMaxT= 4.29D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.37205877 RMS(Int)= 0.01579519 Iteration 2 RMS(Cart)= 0.21545448 RMS(Int)= 0.00358312 Iteration 3 RMS(Cart)= 0.01256540 RMS(Int)= 0.00034250 Iteration 4 RMS(Cart)= 0.00002966 RMS(Int)= 0.00034230 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034230 ITry= 2 IFail=0 DXMaxC= 3.50D+00 DCOld= 5.59D+00 DXMaxT= 4.29D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.33722218 RMS(Int)= 0.01224305 Iteration 2 RMS(Cart)= 0.11073903 RMS(Int)= 0.00114241 Iteration 3 RMS(Cart)= 0.00397224 RMS(Int)= 0.00015536 Iteration 4 RMS(Cart)= 0.00000404 RMS(Int)= 0.00015536 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015536 ITry= 3 IFail=0 DXMaxC= 2.63D+00 DCOld= 3.50D+00 DXMaxT= 4.29D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75328 0.00096 0.00203 0.03907 0.01179 2.76507 R2 1.91269 -0.00124 -0.00112 0.00957 0.00127 1.91396 R3 2.56347 0.00697 0.01182 -0.00002 0.01181 2.57528 R4 2.89154 -0.00138 0.00310 0.02734 0.00993 2.90148 R5 2.93649 0.00201 -0.01698 -0.07678 -0.03617 2.90032 R6 2.06706 -0.00157 -0.00340 0.01989 0.00157 2.06863 R7 2.34478 0.00388 0.00684 0.03381 0.01529 2.36007 R8 2.51660 0.00782 0.01409 -0.03799 0.00459 2.52119 R9 3.50121 -0.00325 -0.00287 0.04141 0.00748 3.50869 R10 2.06826 -0.00036 -0.00149 0.00153 -0.00110 2.06715 R11 2.06755 -0.00244 -0.00143 -0.01368 -0.00485 2.06270 R12 4.40335 0.01024 0.01475 -0.01526 0.01094 4.41428 R13 2.76847 -0.00011 -0.00531 -0.09625 -0.02937 2.73910 R14 1.92624 -0.00334 -0.00379 0.02595 0.00270 1.92893 R15 2.57047 0.00025 0.00054 -0.03144 -0.00732 2.56315 R16 2.94633 -0.00597 -0.02790 0.01098 -0.02516 2.92118 R17 2.92067 0.00341 -0.00754 0.02908 -0.00027 2.92040 R18 2.06005 0.00015 0.00076 -0.01481 -0.00294 2.05711 R19 2.32297 0.00430 0.00402 -0.03541 -0.00483 2.31814 R20 2.55717 -0.00411 0.00761 -0.00206 0.00709 2.56427 R21 3.50122 -0.00368 -0.00337 0.04687 0.00835 3.50957 R22 2.06827 0.00013 0.00054 -0.00148 0.00017 2.06844 R23 2.06051 0.00132 0.00327 -0.01576 -0.00067 2.05983 R24 4.38815 0.01071 0.01925 -0.07430 0.00067 4.38883 R25 2.74923 -0.00049 -0.00028 -0.01027 -0.00285 2.74639 R26 1.91426 -0.00124 -0.00216 0.00036 -0.00207 1.91219 R27 2.58033 0.00326 0.00725 -0.00886 0.00503 2.58537 R28 2.91376 -0.00579 -0.00219 -0.01575 -0.00612 2.90763 R29 2.93824 -0.00495 -0.00207 -0.00001 -0.00208 2.93616 R30 2.06706 0.00050 0.00092 -0.00396 -0.00007 2.06699 R31 2.33560 -0.00355 0.00197 -0.00900 -0.00028 2.33532 R32 2.53662 0.00091 0.00358 -0.01230 0.00050 2.53712 R33 2.82101 0.00555 0.00233 0.00619 0.00388 2.82488 R34 2.07024 0.00144 0.00339 0.00280 0.00409 2.07433 R35 2.07053 -0.00060 -0.00100 -0.00579 -0.00244 2.06808 R36 2.61807 0.00266 -0.00063 0.00883 0.00157 2.61964 R37 2.59138 -0.00185 0.00080 -0.01951 -0.00408 2.58731 R38 2.54769 0.00675 0.00454 0.02224 0.01009 2.55778 R39 1.90976 0.00130 0.00308 0.01256 0.00622 1.91598 R40 2.61703 0.00037 -0.00393 -0.02622 -0.01047 2.60656 R41 2.04142 -0.00005 -0.00028 -0.00256 -0.00092 2.04050 R42 2.50273 0.00146 0.00222 0.01473 0.00591 2.50864 R43 2.03939 0.00035 0.00097 -0.00181 0.00052 2.03990 R44 4.03895 0.00475 -0.02984 0.04470 -0.01866 4.02029 R45 2.75132 -0.00448 -0.00700 -0.00875 -0.00919 2.74213 R46 1.92969 -0.00011 -0.00051 -0.00610 -0.00204 1.92765 R47 2.57975 0.00998 0.00860 -0.00008 0.00858 2.58833 R48 2.92661 -0.00303 -0.00851 -0.01007 -0.01103 2.91558 R49 2.93488 0.00455 -0.00524 -0.00530 -0.00657 2.92831 R50 2.07083 -0.00104 -0.00137 0.00027 -0.00131 2.06952 R51 2.32807 0.00054 0.00009 -0.00719 -0.00171 2.32636 R52 2.55016 0.00034 0.00052 -0.00116 0.00024 2.55040 R53 2.83429 -0.00408 -0.01099 0.01824 -0.00643 2.82786 R54 2.07382 -0.00087 -0.00271 0.00979 -0.00026 2.07356 R55 2.06071 0.00208 0.00571 -0.00241 0.00511 2.06582 R56 2.62361 -0.00631 -0.00504 0.00058 -0.00491 2.61870 R57 2.58853 0.00872 0.00240 0.03969 0.01232 2.60085 R58 2.55917 -0.00681 -0.00408 -0.01782 -0.00853 2.55064 R59 1.91522 -0.00103 -0.00254 -0.00155 -0.00292 1.91229 R60 2.61435 0.00173 -0.00188 -0.00010 -0.00190 2.61245 R61 2.03902 -0.00035 0.00010 0.00024 0.00016 2.03918 R62 2.50504 0.00230 0.00181 -0.00998 -0.00068 2.50436 R63 2.04034 -0.00012 -0.00034 0.00084 -0.00013 2.04021 R64 3.97166 0.00619 0.04275 0.00324 0.04356 4.01523 R65 2.32984 -0.00028 -0.00010 -0.01345 -0.00346 2.32638 R66 2.86639 0.00166 0.00332 -0.00013 0.00329 2.86968 R67 2.06780 -0.00022 -0.00045 0.00141 -0.00010 2.06770 R68 2.06691 -0.00039 -0.00102 -0.00015 -0.00106 2.06585 R69 2.06968 0.00001 0.00007 0.00368 0.00099 2.07067 R70 1.90970 -0.00019 -0.00067 -0.01615 -0.00470 1.90500 R71 1.91493 -0.00039 -0.00079 0.00232 -0.00021 1.91472 R72 2.33565 -0.00214 -0.00318 0.02977 0.00426 2.33991 R73 2.87301 0.00037 0.00088 -0.00182 0.00042 2.87343 R74 2.06697 0.00086 0.00189 0.00036 0.00198 2.06895 R75 2.06790 -0.00063 -0.00153 -0.00470 -0.00271 2.06520 R76 2.07118 -0.00075 -0.00209 0.00292 -0.00137 2.06982 R77 1.93002 -0.00224 -0.00671 0.00135 -0.00637 1.92364 R78 1.91275 0.00031 -0.00079 -0.00880 -0.00299 1.90975 R79 2.32781 -0.00206 -0.00261 0.00269 -0.00193 2.32587 R80 2.85834 0.00281 0.00666 -0.00647 0.00505 2.86338 R81 2.06766 -0.00074 -0.00162 0.00478 -0.00042 2.06724 R82 2.06714 -0.00060 -0.00139 -0.00122 -0.00170 2.06545 R83 2.06945 0.00067 0.00105 0.00074 0.00123 2.07068 R84 1.90933 0.00050 0.00068 -0.00397 -0.00031 1.90902 R85 1.91069 0.00052 0.00079 0.00353 0.00168 1.91237 R86 2.32825 0.00339 0.00087 0.00905 0.00313 2.33138 R87 2.86939 -0.00041 -0.00016 -0.00906 -0.00243 2.86696 R88 2.07238 0.00004 -0.00072 -0.00221 -0.00127 2.07111 R89 2.06422 -0.00300 -0.00013 -0.00130 -0.00046 2.06376 R90 2.06580 0.00083 0.00096 0.00530 0.00229 2.06809 R91 1.90801 0.00011 -0.00006 -0.00383 -0.00102 1.90699 R92 1.91132 -0.00054 -0.00109 0.00022 -0.00103 1.91029 A1 2.05046 0.00070 -0.00409 -0.04289 -0.01481 2.03564 A2 2.14065 -0.00036 -0.00152 0.05731 0.01280 2.15346 A3 2.09059 -0.00034 0.00544 -0.01449 0.00181 2.09240 A4 1.88287 -0.00321 -0.01234 -0.03523 -0.02109 1.86178 A5 1.92082 0.00175 0.01854 0.00842 0.02063 1.94146 A6 1.87987 -0.00007 -0.01493 0.01186 -0.01195 1.86792 A7 1.94344 0.00787 0.00294 -0.00958 0.00060 1.94404 A8 1.92313 -0.00204 0.01237 0.01798 0.01684 1.93997 A9 1.91247 -0.00449 -0.00701 0.00680 -0.00534 1.90713 A10 2.11063 -0.00249 -0.01307 -0.04954 -0.02545 2.08518 A11 2.04975 -0.00143 -0.00406 0.03852 0.00558 2.05533 A12 2.12260 0.00389 0.01688 0.01120 0.01968 2.14229 A13 1.97902 -0.01160 -0.01540 0.01363 -0.01199 1.96704 A14 1.85605 -0.00500 0.01291 0.04595 0.02445 1.88050 A15 1.89778 0.01246 0.00559 -0.03078 -0.00213 1.89566 A16 1.92183 0.00358 -0.00943 -0.01584 -0.01334 1.90849 A17 1.92323 0.00203 0.00528 -0.00531 0.00389 1.92712 A18 1.88246 -0.00119 0.00199 -0.00731 0.00018 1.88264 A19 1.81407 0.05209 0.02202 -0.25931 -0.04281 1.77126 A20 2.04452 -0.00061 0.00028 0.00835 0.00231 2.04683 A21 2.13677 0.00252 0.01400 -0.03558 0.00505 2.14182 A22 2.10046 -0.00188 -0.01291 0.02808 -0.00594 2.09453 A23 1.94050 -0.00060 0.00475 -0.02272 -0.00102 1.93948 A24 1.87772 0.00342 0.02098 -0.00480 0.01964 1.89736 A25 1.84050 0.00109 0.02253 -0.01022 0.01994 1.86044 A26 2.02468 0.00297 -0.03682 -0.00179 -0.03717 1.98751 A27 1.84028 -0.00311 -0.00056 0.02412 0.00569 1.84597 A28 1.93199 -0.00415 -0.00720 0.01510 -0.00324 1.92875 A29 2.09956 -0.00014 0.01575 0.02262 0.02144 2.12100 A30 2.03678 0.00161 -0.01321 -0.04521 -0.02448 2.01231 A31 2.14664 -0.00147 -0.00235 0.02216 0.00323 2.14987 A32 2.00792 -0.02112 -0.01361 0.21960 0.04137 2.04929 A33 1.86889 -0.00522 0.00269 -0.00559 0.00128 1.87016 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0.16330 -0.00113 -0.03258 -0.00024 -0.03270 0.13060 D78 -3.00969 0.00050 -0.00059 0.00061 -0.00039 -3.01008 D79 3.05037 -0.00104 -0.02211 0.00677 -0.02046 3.02991 D80 -0.12262 0.00059 0.00989 0.00762 0.01185 -0.11077 D81 2.66765 0.00170 -0.01506 -0.00977 -0.01744 2.65021 D82 -0.56191 0.00187 0.01689 -0.00121 0.01663 -0.54529 D83 -1.45704 0.00113 -0.03138 -0.02069 -0.03658 -1.49362 D84 1.59658 0.00130 0.00057 -0.01213 -0.00251 1.59406 D85 0.61206 0.00085 -0.02770 -0.01806 -0.03221 0.57985 D86 -2.61750 0.00102 0.00425 -0.00950 0.00185 -2.61565 D87 -3.05388 -0.00033 -0.03098 -0.02604 -0.03748 -3.09136 D88 -0.94249 0.00041 -0.00173 -0.01148 -0.00463 -0.94711 D89 1.07590 -0.00125 -0.00062 -0.01060 -0.00327 1.07263 D90 1.01766 0.00515 -0.00213 -0.01244 -0.00521 1.01245 D91 3.12905 0.00589 0.02713 0.00212 0.02764 -3.12649 D92 -1.13575 0.00424 0.02823 0.00300 0.02901 -1.10674 D93 -0.99826 0.00245 -0.00780 -0.01511 -0.01157 -1.00983 D94 1.11313 0.00319 0.02145 -0.00055 0.02128 1.13441 D95 3.13151 0.00154 0.02256 0.00033 0.02264 -3.12903 D96 0.17179 0.00022 -0.01062 -0.01248 -0.01375 0.15804 D97 3.13105 0.00000 -0.00776 0.00869 -0.00560 3.12545 D98 -3.06190 0.00037 0.02303 -0.00402 0.02204 -3.03986 D99 -0.10264 0.00015 0.02588 0.01715 0.03018 -0.07245 D100 1.17738 0.00800 0.03921 -0.01211 0.03610 1.21348 D101 -1.98506 0.00491 0.07129 0.00735 0.07306 -1.91200 D102 -0.91079 0.00357 0.01269 -0.00462 0.01155 -0.89924 D103 2.20995 0.00048 0.04478 0.01484 0.04850 2.25846 D104 -2.94254 0.00509 0.00856 -0.00935 0.00627 -2.93627 D105 0.17820 0.00200 0.04064 0.01010 0.04323 0.22143 D106 -3.12355 -0.00911 0.00103 0.01682 0.00536 -3.11819 D107 0.02674 -0.00321 0.00856 0.00834 0.01070 0.03744 D108 0.03398 -0.00670 -0.02365 0.00215 -0.02313 0.01085 D109 -3.09891 -0.00080 -0.01612 -0.00633 -0.01779 -3.11671 D110 3.14045 0.00890 -0.02012 -0.01871 -0.02468 3.11577 D111 -0.01916 0.00168 0.00224 -0.00866 0.00016 -0.01901 D112 -0.01925 0.00630 0.00762 -0.00166 0.00723 -0.01202 D113 3.10433 -0.00092 0.02999 0.00839 0.03206 3.13639 D114 -0.03757 0.00469 0.03216 -0.00177 0.03166 -0.00591 D115 -3.12990 0.00423 -0.00925 -0.00600 -0.01082 -3.14072 D116 3.09550 -0.00109 0.02473 0.00633 0.02631 3.12180 D117 0.00317 -0.00156 -0.01668 0.00211 -0.01618 -0.01302 D118 -0.00256 -0.00366 0.01121 0.00029 0.01131 0.00874 D119 -2.99382 -0.00986 0.06061 0.02039 0.06564 -2.92818 D120 -3.12762 0.00297 -0.00930 -0.00897 -0.01147 -3.13909 D121 0.16431 -0.00323 0.04010 0.01113 0.04287 0.20718 D122 0.02460 -0.00070 -0.02650 0.00103 -0.02623 -0.00163 D123 3.03024 0.00272 -0.08906 -0.01659 -0.09331 2.93693 D124 3.11612 -0.00022 0.01556 0.00545 0.01693 3.13305 D125 -0.16143 0.00320 -0.04700 -0.01216 -0.05016 -0.21158 D126 -0.70148 0.02127 0.02364 -0.05308 0.01081 -0.69067 D127 -3.07042 -0.00482 -0.02210 0.01646 -0.01831 -3.08872 D128 1.21228 0.01456 0.00546 -0.00820 0.00342 1.21570 D129 2.61168 0.01565 0.08983 -0.03103 0.08243 2.69411 D130 0.24275 -0.01045 0.04409 0.03851 0.05331 0.29606 D131 -1.75774 0.00893 0.07166 0.01384 0.07504 -1.68270 D132 1.52731 0.00123 0.00649 -0.00311 0.00572 1.53303 D133 -0.64162 -0.00093 0.00432 -0.00082 0.00413 -0.63750 D134 -2.71690 -0.00168 -0.00431 -0.00248 -0.00493 -2.72183 D135 -1.89448 0.00218 0.01058 0.00196 0.01107 -1.88341 D136 2.21977 0.00002 0.00842 0.00425 0.00948 2.22925 D137 0.14450 -0.00073 -0.00022 0.00259 0.00042 0.14492 D138 0.12968 -0.00108 -0.00937 0.00261 -0.00875 0.12093 D139 -3.05974 -0.00080 0.00953 0.00628 0.01111 -3.04862 D140 2.99384 0.00008 -0.00773 0.00625 -0.00618 2.98766 D141 -0.19558 0.00036 0.01117 0.00993 0.01369 -0.18189 D142 -3.09972 -0.00528 0.03687 0.01883 0.04159 -3.05813 D143 0.13847 -0.00903 -0.04579 -0.00126 -0.04613 0.09233 D144 -0.89391 0.00811 0.02930 0.00201 0.02983 -0.86408 D145 2.34427 0.00436 -0.05336 -0.01807 -0.05789 2.28638 D146 1.14399 0.00292 0.04142 0.00956 0.04383 1.18783 D147 -1.90101 -0.00083 -0.04123 -0.01053 -0.04389 -1.94490 D148 -1.04189 0.00324 0.00402 0.00262 0.00468 -1.03721 D149 1.07477 0.00467 -0.00392 0.00084 -0.00371 1.07107 D150 3.08259 0.00515 0.00243 -0.00178 0.00199 3.08458 D151 3.01572 0.00025 0.00486 0.00190 0.00535 3.02106 D152 -1.15080 0.00168 -0.00308 0.00012 -0.00304 -1.15384 D153 0.85701 0.00215 0.00327 -0.00250 0.00266 0.85967 D154 1.00718 0.00218 0.00614 0.00378 0.00707 1.01426 D155 3.12385 0.00361 -0.00180 0.00201 -0.00131 3.12254 D156 -1.15152 0.00409 0.00456 -0.00062 0.00439 -1.14714 D157 -0.02067 0.00095 0.01316 0.00951 0.01550 -0.00517 D158 3.07112 0.00168 0.03805 0.01122 0.04082 3.11194 D159 -3.06255 -0.00277 -0.07210 -0.01180 -0.07502 -3.13757 D160 0.02923 -0.00204 -0.04721 -0.01009 -0.04970 -0.02047 D161 -1.45096 0.01701 0.00717 -0.00058 0.00703 -1.44393 D162 1.66091 0.01613 0.00399 -0.00632 0.00242 1.66332 D163 2.71418 0.00686 0.01001 0.00057 0.01015 2.72433 D164 -0.45715 0.00598 0.00683 -0.00517 0.00554 -0.45161 D165 0.67054 0.00748 0.01099 -0.00297 0.01025 0.68078 D166 -2.50079 0.00660 0.00781 -0.00871 0.00564 -2.49515 D167 3.11494 -0.00544 0.00274 0.00664 0.00445 3.11939 D168 -0.04486 -0.00050 0.00737 -0.00044 0.00729 -0.03757 D169 -0.00318 -0.00491 0.00503 0.01083 0.00775 0.00458 D170 3.12021 0.00004 0.00965 0.00375 0.01059 3.13080 D171 -3.09937 0.00267 -0.01492 -0.00580 -0.01633 -3.11570 D172 0.00028 0.00226 -0.00072 0.00565 0.00073 0.00101 D173 0.01723 0.00168 -0.01800 -0.01079 -0.02067 -0.00344 D174 3.11688 0.00128 -0.00379 0.00066 -0.00361 3.11328 D175 -0.01255 0.00654 0.01021 -0.00736 0.00836 -0.00420 D176 3.13735 0.00254 -0.00054 -0.00721 -0.00237 3.13498 D177 -3.13633 0.00171 0.00580 -0.00048 0.00570 -3.13063 D178 0.01357 -0.00229 -0.00495 -0.00033 -0.00502 0.00855 D179 -0.02506 0.00227 0.02445 0.00671 0.02609 0.00103 D180 -3.13614 0.00106 0.02598 0.01313 0.02927 -3.10687 D181 -3.12767 0.00261 0.01123 -0.00437 0.01015 -3.11752 D182 0.04443 0.00140 0.01277 0.00205 0.01333 0.05777 D183 0.02269 -0.00526 -0.02089 0.00079 -0.02073 0.00195 D184 3.13157 -0.00282 -0.02036 -0.00702 -0.02210 3.10947 D185 -3.12742 -0.00116 -0.00986 0.00063 -0.00974 -3.13716 D186 -0.01854 0.00128 -0.00933 -0.00718 -0.01111 -0.02965 D187 1.55597 0.00497 0.03422 0.04386 0.04557 1.60154 D188 -2.25452 0.01106 -0.10569 -0.05241 -0.11911 -2.37363 D189 -0.39807 0.01914 0.00171 -0.02778 -0.00527 -0.40335 D190 -1.54763 0.00280 0.03477 0.05231 0.04821 -1.49942 D191 0.92506 0.00889 -0.10514 -0.04396 -0.11646 0.80860 D192 2.78151 0.01696 0.00226 -0.01933 -0.00263 2.77888 D193 -2.25810 -0.00005 0.00702 0.00030 0.00709 -2.25102 D194 -0.13408 0.00006 0.00793 0.00756 0.00981 -0.12427 D195 1.97972 0.00029 0.01155 0.01135 0.01438 1.99411 D196 0.89371 -0.00023 -0.00016 -0.00452 -0.00128 0.89243 D197 3.01773 -0.00013 0.00075 0.00274 0.00144 3.01918 D198 -1.15165 0.00011 0.00437 0.00653 0.00601 -1.14563 D199 -2.16865 0.00102 0.03356 0.00999 0.03602 -2.13263 D200 -0.04790 0.00124 0.03435 0.00897 0.03655 -0.01135 D201 2.07104 0.00121 0.03763 0.01024 0.04015 2.11119 D202 1.03270 -0.00148 -0.02165 -0.00635 -0.02320 1.00950 D203 -3.12974 -0.00126 -0.02086 -0.00737 -0.02267 3.13078 D204 -1.01080 -0.00129 -0.01758 -0.00610 -0.01907 -1.02986 D205 -2.33340 -0.00069 -0.01135 -0.00838 -0.01339 -2.34680 D206 -0.19961 -0.00114 -0.01761 0.00092 -0.01736 -0.21697 D207 1.90340 -0.00054 -0.01008 0.01021 -0.00749 1.89591 D208 0.77631 0.00093 0.02114 -0.00687 0.01940 0.79572 D209 2.91011 0.00047 0.01488 0.00242 0.01544 2.92554 D210 -1.27006 0.00107 0.02240 0.01172 0.02530 -1.24476 D211 -1.83608 -0.00060 -0.01117 -0.00632 -0.01273 -1.84881 D212 0.27278 -0.00020 -0.00824 -0.00217 -0.00877 0.26402 D213 2.40678 0.00033 -0.01020 -0.00220 -0.01073 2.39605 D214 1.25717 -0.00005 0.00840 -0.00190 0.00791 1.26508 D215 -2.91715 0.00035 0.01133 0.00225 0.01188 -2.90528 D216 -0.78316 0.00088 0.00937 0.00223 0.00991 -0.77325 Item Value Threshold Converged? Maximum Force 0.056189 0.000450 NO RMS Force 0.006910 0.000300 NO Maximum Displacement 2.631893 0.001800 NO RMS Displacement 0.436154 0.001200 NO Predicted change in Energy=-1.726299D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:25:54 2025, MaxMem= 4026531840 cpu: 4.7 elap: 0.4 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.974968 5.024111 -0.468545 2 6 0 1.757107 5.116851 -1.274279 3 6 0 1.327202 6.590703 -1.254787 4 8 0 1.172392 7.171181 -0.159878 5 6 0 0.653711 4.204680 -0.721094 6 16 0 -0.843212 4.144522 -1.817910 7 1 0 2.999947 5.574155 0.381535 8 1 0 2.017869 4.794816 -2.287493 9 1 0 1.071316 3.198474 -0.622340 10 1 0 0.380953 4.553480 0.276598 11 7 0 -0.413449 8.909689 0.584756 12 6 0 -1.307251 8.036661 1.319536 13 6 0 -0.554706 7.285837 2.441810 14 8 0 -0.908526 7.362577 3.613871 15 6 0 -2.025980 7.105675 0.317050 16 16 0 -3.214092 5.857573 1.009700 17 1 0 0.224362 8.472505 -0.081573 18 1 0 -2.025309 8.680503 1.824373 19 1 0 -2.579053 7.745260 -0.378023 20 1 0 -1.267886 6.573024 -0.257159 21 7 0 -2.782425 -3.529202 2.003174 22 6 0 -3.164811 -2.138278 1.826349 23 6 0 -4.008695 -1.912308 0.559760 24 8 0 -4.820238 -0.981036 0.523249 25 6 0 -1.877971 -1.267542 1.824712 26 6 0 -2.130657 0.201920 1.717713 27 7 0 -2.703542 0.966281 2.722330 28 6 0 -1.901322 1.082798 0.694963 29 6 0 -2.812104 2.242160 2.283742 30 7 0 -2.332379 2.343989 1.050132 31 1 0 -1.798064 -3.762068 2.030058 32 1 0 -3.813897 -1.835932 2.653198 33 1 0 -1.328555 -1.497471 2.746771 34 1 0 -1.236405 -1.563478 0.988957 35 1 0 -2.984563 0.636053 3.638819 36 1 0 -1.461131 0.891833 -0.272352 37 1 0 -3.225624 3.049574 2.868841 38 7 0 -7.375605 0.130323 -0.430161 39 6 0 -7.746509 0.361369 -1.813874 40 6 0 -8.570030 -0.774225 -2.456255 41 8 0 -8.865452 -0.727911 -3.650440 42 6 0 -6.503939 0.642964 -2.695896 43 6 0 -5.710574 1.836096 -2.264228 44 7 0 -6.018828 3.143435 -2.605051 45 6 0 -4.597359 1.938412 -1.461410 46 6 0 -5.116988 3.964948 -2.027475 47 7 0 -4.238435 3.266264 -1.323012 48 1 0 -6.509408 -0.374109 -0.240972 49 1 0 -8.403722 1.237388 -1.815938 50 1 0 -5.844700 -0.233822 -2.669865 51 1 0 -6.850515 0.748093 -3.727342 52 1 0 -6.781773 3.442181 -3.198928 53 1 0 -4.056526 1.146342 -0.966883 54 1 0 -5.127970 5.038677 -2.139716 55 30 0 -2.566480 4.014483 -0.246272 56 6 0 4.013806 4.196032 -0.772296 57 8 0 4.021481 3.478491 -1.772598 58 6 0 5.169879 4.213718 0.212203 59 1 0 6.102018 4.367758 -0.339720 60 1 0 5.080310 4.983100 0.983642 61 1 0 5.234379 3.233805 0.698289 62 7 0 1.167583 7.207041 -2.427231 63 1 0 1.240385 6.710610 -3.301579 64 1 0 0.846010 8.167623 -2.449643 65 6 0 -0.403851 10.255934 0.749801 66 8 0 -1.143347 10.852571 1.543764 67 6 0 0.593212 11.004460 -0.120639 68 1 0 1.268484 11.575389 0.524905 69 1 0 1.186219 10.350432 -0.764784 70 1 0 0.051011 11.722971 -0.744692 71 7 0 0.511948 6.552514 2.034616 72 1 0 0.866916 6.582601 1.081038 73 1 0 1.083358 6.113169 2.742977 74 6 0 -3.700839 -4.458981 2.407861 75 8 0 -4.895845 -4.179694 2.501821 76 6 0 -3.157932 -5.836496 2.729806 77 1 0 -3.801599 -6.590118 2.266729 78 1 0 -2.128035 -5.990002 2.397586 79 1 0 -3.202589 -5.984773 3.814567 80 7 0 -3.759889 -2.725248 -0.479355 81 1 0 -3.153580 -3.527162 -0.380105 82 1 0 -4.298221 -2.625937 -1.330497 83 6 0 -7.959471 0.822458 0.597502 84 8 0 -8.913662 1.587050 0.433274 85 6 0 -7.370834 0.552758 1.969527 86 1 0 -8.068050 -0.072632 2.538702 87 1 0 -6.402026 0.050935 1.922012 88 1 0 -7.272513 1.503152 2.503158 89 7 0 -8.937585 -1.780343 -1.635229 90 1 0 -8.678763 -1.781200 -0.659850 91 1 0 -9.500530 -2.537348 -1.998435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0718811 0.0272065 0.0235884 Leave Link 202 at Sun Jan 5 01:25:54 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7634.2760901571 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6685 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.13D-10 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 479 GePol: Fraction of low-weight points (<1% of avg) = 7.17% GePol: Cavity surface area = 847.857 Ang**2 GePol: Cavity volume = 961.087 Ang**3 Leave Link 301 at Sun Jan 5 01:25:54 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27170 LenP2D= 83608. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:25:55 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:25:55 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= -0.000031 0.010173 0.027660 Rot= 1.000000 0.000145 0.000351 0.000413 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.032159 0.025785 0.131773 Rot= 0.999999 0.000589 0.001479 -0.000140 Ang= 0.18 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.65D-02 Max alpha theta= 8.970 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 01:25:56 2025, MaxMem= 4026531840 cpu: 25.9 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 134067675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.51D-14 for 4443. Iteration 1 A*A^-1 deviation from orthogonality is 4.62D-15 for 6080 531. Iteration 1 A^-1*A deviation from unit magnitude is 1.51D-14 for 4443. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-14 for 3433 3405. E= -3298.57010487942 DIIS: error= 4.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.57010487942 IErMin= 1 ErrMin= 4.71D-03 ErrMax= 4.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-02 BMatP= 5.07D-02 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.71D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 86.060 Goal= None Shift= 0.000 GapD= 86.060 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.15D-04 MaxDP=3.69D-02 OVMax= 4.52D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.15D-04 CP: 9.99D-01 E= -3298.65161783873 Delta-E= -0.081512959314 Rises=F Damp=F DIIS: error= 2.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.65161783873 IErMin= 2 ErrMin= 2.08D-03 ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 5.07D-02 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02 Coeff-Com: -0.147D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.144D-01 0.101D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=1.72D-02 DE=-8.15D-02 OVMax= 2.67D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.11D-04 CP: 9.99D-01 1.02D+00 E= -3298.64979987959 Delta-E= 0.001817959144 Rises=F Damp=F DIIS: error= 3.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.65161783873 IErMin= 2 ErrMin= 2.08D-03 ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-03 BMatP= 1.89D-03 IDIUse=3 WtCom= 1.53D-01 WtEn= 8.47D-01 Coeff-Com: -0.385D-01 0.654D+00 0.385D+00 Coeff-En: 0.000D+00 0.663D+00 0.337D+00 Coeff: -0.590D-02 0.661D+00 0.345D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=6.97D-05 MaxDP=1.39D-02 DE= 1.82D-03 OVMax= 2.09D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.79D-05 CP: 9.99D-01 1.06D+00 4.49D-01 E= -3298.65352107864 Delta-E= -0.003721199053 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.65352107864 IErMin= 4 ErrMin= 2.06D-04 ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-05 BMatP= 1.89D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: -0.163D-01 0.198D+00 0.133D+00 0.686D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.162D-01 0.197D+00 0.132D+00 0.687D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.38D-03 DE=-3.72D-03 OVMax= 1.93D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.84D-06 CP: 9.99D-01 1.06D+00 4.73D-01 8.40D-01 E= -3298.65355484455 Delta-E= -0.000033765909 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.65355484455 IErMin= 5 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 5.22D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.535D-02 0.529D-01 0.415D-01 0.372D+00 0.539D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.152D+00 0.848D+00 Coeff: -0.534D-02 0.529D-01 0.414D-01 0.372D+00 0.539D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=6.11D-04 DE=-3.38D-05 OVMax= 9.19D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.28D-06 CP: 9.99D-01 1.06D+00 4.71D-01 8.90D-01 7.21D-01 E= -3298.65356649649 Delta-E= -0.000011651937 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.65356649649 IErMin= 6 ErrMin= 3.25D-05 ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-07 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-03-0.411D-02 0.971D-03 0.668D-01 0.234D+00 0.702D+00 Coeff: -0.194D-03-0.411D-02 0.971D-03 0.668D-01 0.234D+00 0.702D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=1.53D-04 DE=-1.17D-05 OVMax= 2.41D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.57D-07 CP: 9.99D-01 1.06D+00 4.74D-01 9.07D-01 7.62D-01 CP: 7.22D-01 E= -3298.65356719425 Delta-E= -0.000000697761 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.65356719425 IErMin= 7 ErrMin= 1.96D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 9.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-03-0.662D-02-0.252D-02 0.100D-01 0.955D-01 0.406D+00 Coeff-Com: 0.497D+00 Coeff: 0.282D-03-0.662D-02-0.252D-02 0.100D-01 0.955D-01 0.406D+00 Coeff: 0.497D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.80D-07 MaxDP=7.57D-05 DE=-6.98D-07 OVMax= 1.11D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.55D-07 CP: 9.99D-01 1.06D+00 4.75D-01 9.07D-01 7.72D-01 CP: 7.86D-01 5.93D-01 E= -3298.65356732435 Delta-E= -0.000000130101 Rises=F Damp=F DIIS: error= 8.94D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.65356732435 IErMin= 8 ErrMin= 8.94D-06 ErrMax= 8.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03-0.369D-02-0.167D-02-0.258D-02 0.300D-01 0.167D+00 Coeff-Com: 0.308D+00 0.503D+00 Coeff: 0.207D-03-0.369D-02-0.167D-02-0.258D-02 0.300D-01 0.167D+00 Coeff: 0.308D+00 0.503D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=3.34D-05 DE=-1.30D-07 OVMax= 3.40D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 9.99D-01 1.06D+00 4.75D-01 9.07D-01 7.76D-01 CP: 7.87D-01 6.67D-01 6.41D-01 E= -3298.65356734243 Delta-E= -0.000000018077 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.65356734243 IErMin= 9 ErrMin= 1.51D-06 ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-04-0.915D-03-0.422D-03-0.222D-02 0.314D-02 0.297D-01 Coeff-Com: 0.848D-01 0.244D+00 0.642D+00 Coeff: 0.599D-04-0.915D-03-0.422D-03-0.222D-02 0.314D-02 0.297D-01 Coeff: 0.848D-01 0.244D+00 0.642D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.98D-08 MaxDP=6.44D-06 DE=-1.81D-08 OVMax= 8.26D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.38D-08 CP: 9.99D-01 1.06D+00 4.75D-01 9.07D-01 7.76D-01 CP: 7.94D-01 6.63D-01 6.91D-01 7.71D-01 E= -3298.65356734375 Delta-E= -0.000000001321 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.65356734375 IErMin=10 ErrMin= 3.89D-07 ErrMax= 3.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.715D-05-0.309D-04-0.677D-05-0.853D-03-0.190D-02-0.476D-02 Coeff-Com: 0.600D-02 0.653D-01 0.333D+00 0.603D+00 Coeff: 0.715D-05-0.309D-04-0.677D-05-0.853D-03-0.190D-02-0.476D-02 Coeff: 0.600D-02 0.653D-01 0.333D+00 0.603D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=2.63D-06 DE=-1.32D-09 OVMax= 3.21D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 9.99D-01 1.06D+00 4.75D-01 9.07D-01 7.76D-01 CP: 7.93D-01 6.71D-01 7.00D-01 8.24D-01 8.08D-01 E= -3298.65356734386 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.65356734386 IErMin=11 ErrMin= 2.21D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-05 0.835D-04 0.444D-04-0.291D-03-0.158D-02-0.651D-02 Coeff-Com: -0.587D-02 0.136D-01 0.138D+00 0.375D+00 0.488D+00 Coeff: -0.208D-05 0.835D-04 0.444D-04-0.291D-03-0.158D-02-0.651D-02 Coeff: -0.587D-02 0.136D-01 0.138D+00 0.375D+00 0.488D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.12D-09 MaxDP=9.87D-07 DE=-1.15D-10 OVMax= 1.24D-06 Error on total polarization charges = 0.01339 SCF Done: E(RB3LYP) = -3298.65356734 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0282 KE= 3.208211917476D+03 PE=-2.303703363195D+04 EE= 8.895892056974D+03 Leave Link 502 at Sun Jan 5 01:27:18 2025, MaxMem= 4026531840 cpu: 1845.2 elap: 81.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:27:18 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= 42778 NPrTT= 267116 LenC2= 27170 LenP2D= 83608. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 313 Leave Link 701 at Sun Jan 5 01:27:21 2025, MaxMem= 4026531840 cpu: 70.2 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:27:21 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:27:34 2025, MaxMem= 4026531840 cpu: 312.0 elap: 13.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.57147747D+00-9.60176674D+00-1.88024099D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003742110 0.003323434 0.000668415 2 6 0.005302189 0.001071155 -0.002722793 3 6 0.006368289 -0.010950752 -0.015296374 4 8 0.029309189 -0.001294826 -0.052510570 5 6 -0.003141259 -0.002507284 -0.000241023 6 16 0.001833728 -0.000444522 0.002458499 7 1 0.001980066 -0.001455225 -0.000895998 8 1 0.000086419 0.001333951 0.001259013 9 1 0.000742500 0.000715811 -0.000261657 10 1 -0.000912796 -0.001248995 0.001031041 11 7 -0.008903660 0.020100922 -0.002508613 12 6 -0.005255621 -0.005308783 0.004703908 13 6 0.008301867 -0.006399007 -0.008752044 14 8 -0.006268453 0.002791452 0.011508135 15 6 -0.000404981 0.002111576 -0.000821917 16 16 0.003331018 0.002980970 0.001781134 17 1 -0.004573851 0.006273261 0.010172292 18 1 -0.001541354 0.000073524 0.001494921 19 1 0.000898039 0.000618085 -0.000532485 20 1 -0.002087764 -0.000562599 -0.001525360 21 7 0.000496562 -0.000439043 0.000478902 22 6 0.000981205 -0.000643315 -0.000051805 23 6 0.001617542 -0.000404333 0.000431843 24 8 -0.001206405 0.001507552 -0.000721829 25 6 -0.001271469 0.001082375 0.000320240 26 6 0.000356743 -0.000968957 0.002766217 27 7 -0.000107142 0.000905380 -0.000377027 28 6 0.000935615 -0.000290120 -0.002380544 29 6 0.001039713 -0.002291135 -0.000855538 30 7 -0.001396382 0.002166992 0.001336530 31 1 -0.000170166 -0.000148967 0.000069721 32 1 -0.000006945 -0.000203400 0.000550019 33 1 -0.000290914 0.000596524 -0.000041216 34 1 -0.000147113 -0.000414712 -0.000549521 35 1 0.000219701 0.000979516 -0.001147709 36 1 0.000202041 -0.000202014 -0.000286972 37 1 -0.000023361 0.000015325 0.000101666 38 7 -0.001606752 0.000330797 -0.000180240 39 6 -0.000091343 0.000675133 0.000492251 40 6 0.000356474 -0.000754425 0.000839050 41 8 -0.000338313 0.000411801 -0.001593392 42 6 0.001201530 0.000410258 0.000342935 43 6 0.002391017 -0.000724076 0.001768707 44 7 -0.000566110 -0.001771584 -0.000515403 45 6 -0.003851122 0.000225975 -0.002991720 46 6 0.000372918 0.002489860 0.000250487 47 7 0.000684597 -0.001592232 0.001117118 48 1 0.000474280 -0.000176521 0.000856991 49 1 0.000069532 0.000182920 0.000034785 50 1 -0.000465269 0.000605449 -0.000070604 51 1 0.000238128 0.000278013 -0.000320934 52 1 -0.000130057 -0.000095710 -0.000143779 53 1 -0.000190163 -0.000057617 -0.000121259 54 1 0.000031534 -0.000003216 0.000069524 55 30 -0.002486018 -0.001797978 -0.000359281 56 6 0.001789431 -0.000280163 0.000065549 57 8 -0.001290663 -0.000101300 -0.000955300 58 6 0.000389064 -0.000423519 0.000462851 59 1 -0.000255654 0.000016384 -0.000112546 60 1 -0.000154741 -0.000020977 -0.000052698 61 1 -0.000022299 0.000271182 -0.000089877 62 7 -0.000750146 0.000353199 0.006943031 63 1 0.000136812 -0.001099350 -0.002162916 64 1 0.000416814 0.000116634 -0.002164527 65 6 -0.004197065 -0.000802752 0.002543543 66 8 0.002001815 0.001043920 -0.001110489 67 6 -0.001063891 0.001228421 0.000516349 68 1 0.000251483 0.000087995 -0.000228740 69 1 0.000688606 0.000173794 0.000019770 70 1 0.000370158 -0.000041516 -0.000054925 71 7 -0.012117369 -0.008590668 0.033416798 72 1 -0.002471299 -0.000873083 0.009837423 73 1 -0.002465251 -0.000361048 0.005149407 74 6 -0.001089031 -0.001048451 -0.000188721 75 8 0.000581522 0.000708794 -0.000117826 76 6 -0.000247650 -0.000802355 0.000349441 77 1 0.000163544 0.000371645 0.000145667 78 1 0.000141979 0.000331740 0.000009953 79 1 0.000220065 -0.000283014 -0.000009649 80 7 -0.000430217 -0.000329937 -0.001404471 81 1 0.000313817 -0.000355676 -0.000117327 82 1 0.000320727 -0.000214460 0.000237476 83 6 -0.000609845 0.000774199 -0.000091990 84 8 0.001220928 -0.001282525 -0.000716120 85 6 0.000222497 0.000455120 0.000836535 86 1 -0.000227173 -0.000070946 0.000198253 87 1 -0.000372163 0.000229464 0.000283409 88 1 -0.000110466 -0.000297948 -0.000132694 89 7 -0.000170388 -0.000136822 0.000071447 90 1 0.000147662 0.000109445 0.000456978 91 1 0.000022846 0.000037911 0.000040200 ------------------------------------------------------------------- Cartesian Forces: Max 0.052510570 RMS 0.005048711 Leave Link 716 at Sun Jan 5 01:27:34 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 0.375840608 RMS 0.038401115 Search for a local minimum. Step number 87 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38401D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.32270150 RMS(Int)= 0.01180069 Iteration 2 RMS(Cart)= 0.12354681 RMS(Int)= 0.00126940 Iteration 3 RMS(Cart)= 0.00401450 RMS(Int)= 0.00000179 Iteration 4 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 87 86 85 ITU= 0 0 1 1 1 1 -1 -1 1 1 1 0 0 1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 ITU= -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 ITU= 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97352. Iteration 1 RMS(Cart)= 0.27113396 RMS(Int)= 0.01107172 Iteration 2 RMS(Cart)= 0.07805369 RMS(Int)= 0.00147011 Iteration 3 RMS(Cart)= 0.00251573 RMS(Int)= 0.00125831 Iteration 4 RMS(Cart)= 0.00000363 RMS(Int)= 0.00125831 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00125831 ITry= 1 IFail=0 DXMaxC= 1.68D+00 DCOld= 1.00D+10 DXMaxT= 4.29D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75328 0.00096 0.00203 0.00000 0.01382 2.76710 R2 1.91269 -0.00124 -0.00112 0.00000 0.00015 1.91283 R3 2.56347 0.00697 0.01182 0.00000 0.02363 2.58709 R4 2.89154 -0.00138 0.00310 0.00000 0.01303 2.90457 R5 2.93649 0.00201 -0.01698 0.00000 -0.05315 2.88334 R6 2.06706 -0.00157 -0.00340 0.00000 -0.00183 2.06523 R7 2.34478 0.00388 0.00684 0.00000 0.02213 2.36691 R8 2.51660 0.00782 0.01409 0.00000 0.01867 2.53528 R9 3.50121 -0.00325 -0.00287 0.00000 0.00461 3.50582 R10 2.06826 -0.00036 -0.00149 0.00000 -0.00259 2.06567 R11 2.06755 -0.00244 -0.00143 0.00000 -0.00627 2.06127 R12 4.40335 0.01024 0.01475 0.00000 0.02568 4.42903 R13 2.76847 -0.00011 -0.00531 0.00000 -0.03467 2.73379 R14 1.92624 -0.00334 -0.00379 0.00000 -0.00109 1.92514 R15 2.57047 0.00025 0.00054 0.00000 -0.00678 2.56369 R16 2.94633 -0.00597 -0.02790 0.00000 -0.05306 2.89328 R17 2.92067 0.00341 -0.00754 0.00000 -0.00782 2.91285 R18 2.06005 0.00015 0.00076 0.00000 -0.00217 2.05788 R19 2.32297 0.00430 0.00402 0.00000 -0.00081 2.32216 R20 2.55717 -0.00411 0.00761 0.00000 0.01470 2.57188 R21 3.50122 -0.00368 -0.00337 0.00000 0.00498 3.50620 R22 2.06827 0.00013 0.00054 0.00000 0.00071 2.06898 R23 2.06051 0.00132 0.00327 0.00000 0.00260 2.06310 R24 4.38815 0.01071 0.01925 0.00000 0.01992 4.40808 R25 2.74923 -0.00049 -0.00028 0.00000 -0.00312 2.74611 R26 1.91426 -0.00124 -0.00216 0.00000 -0.00422 1.91003 R27 2.58033 0.00326 0.00725 0.00000 0.01228 2.59262 R28 2.91376 -0.00579 -0.00219 0.00000 -0.00831 2.90544 R29 2.93824 -0.00495 -0.00207 0.00000 -0.00415 2.93409 R30 2.06706 0.00050 0.00092 0.00000 0.00085 2.06791 R31 2.33560 -0.00355 0.00197 0.00000 0.00170 2.33730 R32 2.53662 0.00091 0.00358 0.00000 0.00408 2.54070 R33 2.82101 0.00555 0.00233 0.00000 0.00621 2.82721 R34 2.07024 0.00144 0.00339 0.00000 0.00748 2.07772 R35 2.07053 -0.00060 -0.00100 0.00000 -0.00344 2.06709 R36 2.61807 0.00266 -0.00063 0.00000 0.00072 2.61880 R37 2.59138 -0.00185 0.00080 0.00000 -0.00333 2.58805 R38 2.54769 0.00675 0.00454 0.00000 0.01459 2.56228 R39 1.90976 0.00130 0.00308 0.00000 0.00930 1.91906 R40 2.61703 0.00037 -0.00393 0.00000 -0.01421 2.60282 R41 2.04142 -0.00005 -0.00028 0.00000 -0.00120 2.04022 R42 2.50273 0.00146 0.00222 0.00000 0.00827 2.51101 R43 2.03939 0.00035 0.00097 0.00000 0.00148 2.04087 R44 4.03895 0.00475 -0.02984 0.00000 -0.04850 3.99045 R45 2.75132 -0.00448 -0.00700 0.00000 -0.01619 2.73513 R46 1.92969 -0.00011 -0.00051 0.00000 -0.00255 1.92714 R47 2.57975 0.00998 0.00860 0.00000 0.01719 2.59694 R48 2.92661 -0.00303 -0.00851 0.00000 -0.01954 2.90707 R49 2.93488 0.00455 -0.00524 0.00000 -0.01181 2.92306 R50 2.07083 -0.00104 -0.00137 0.00000 -0.00268 2.06815 R51 2.32807 0.00054 0.00009 0.00000 -0.00162 2.32645 R52 2.55016 0.00034 0.00052 0.00000 0.00076 2.55092 R53 2.83429 -0.00408 -0.01099 0.00000 -0.01743 2.81687 R54 2.07382 -0.00087 -0.00271 0.00000 -0.00297 2.07085 R55 2.06071 0.00208 0.00571 0.00000 0.01082 2.07153 R56 2.62361 -0.00631 -0.00504 0.00000 -0.00993 2.61368 R57 2.58853 0.00872 0.00240 0.00000 0.01472 2.60325 R58 2.55917 -0.00681 -0.00408 0.00000 -0.01260 2.54657 R59 1.91522 -0.00103 -0.00254 0.00000 -0.00546 1.90975 R60 2.61435 0.00173 -0.00188 0.00000 -0.00380 2.61055 R61 2.03902 -0.00035 0.00010 0.00000 0.00026 2.03928 R62 2.50504 0.00230 0.00181 0.00000 0.00111 2.50615 R63 2.04034 -0.00012 -0.00034 0.00000 -0.00046 2.03988 R64 3.97166 0.00619 0.04275 0.00000 0.08632 4.05798 R65 2.32984 -0.00028 -0.00010 0.00000 -0.00356 2.32628 R66 2.86639 0.00166 0.00332 0.00000 0.00661 2.87301 R67 2.06780 -0.00022 -0.00045 0.00000 -0.00054 2.06725 R68 2.06691 -0.00039 -0.00102 0.00000 -0.00208 2.06483 R69 2.06968 0.00001 0.00007 0.00000 0.00106 2.07074 R70 1.90970 -0.00019 -0.00067 0.00000 -0.00537 1.90433 R71 1.91493 -0.00039 -0.00079 0.00000 -0.00099 1.91393 R72 2.33565 -0.00214 -0.00318 0.00000 0.00108 2.33673 R73 2.87301 0.00037 0.00088 0.00000 0.00130 2.87431 R74 2.06697 0.00086 0.00189 0.00000 0.00387 2.07084 R75 2.06790 -0.00063 -0.00153 0.00000 -0.00424 2.06367 R76 2.07118 -0.00075 -0.00209 0.00000 -0.00346 2.06772 R77 1.93002 -0.00224 -0.00671 0.00000 -0.01309 1.91693 R78 1.91275 0.00031 -0.00079 0.00000 -0.00379 1.90896 R79 2.32781 -0.00206 -0.00261 0.00000 -0.00454 2.32327 R80 2.85834 0.00281 0.00666 0.00000 0.01171 2.87005 R81 2.06766 -0.00074 -0.00162 0.00000 -0.00204 2.06562 R82 2.06714 -0.00060 -0.00139 0.00000 -0.00309 2.06406 R83 2.06945 0.00067 0.00105 0.00000 0.00228 2.07173 R84 1.90933 0.00050 0.00068 0.00000 0.00037 1.90971 R85 1.91069 0.00052 0.00079 0.00000 0.00247 1.91316 R86 2.32825 0.00339 0.00087 0.00000 0.00400 2.33225 R87 2.86939 -0.00041 -0.00016 0.00000 -0.00259 2.86680 R88 2.07238 0.00004 -0.00072 0.00000 -0.00199 2.07039 R89 2.06422 -0.00300 -0.00013 0.00000 -0.00060 2.06363 R90 2.06580 0.00083 0.00096 0.00000 0.00325 2.06905 R91 1.90801 0.00011 -0.00006 0.00000 -0.00108 1.90693 R92 1.91132 -0.00054 -0.00109 0.00000 -0.00212 1.90920 A1 2.05046 0.00070 -0.00409 0.00000 -0.01891 2.03155 A2 2.14065 -0.00036 -0.00152 0.00000 0.01128 2.15193 A3 2.09059 -0.00034 0.00544 0.00000 0.00725 2.09784 A4 1.88287 -0.00321 -0.01234 0.00000 -0.03348 1.84939 A5 1.92082 0.00175 0.01854 0.00000 0.03927 1.96009 A6 1.87987 -0.00007 -0.01493 0.00000 -0.02676 1.85311 A7 1.94344 0.00787 0.00294 0.00000 0.00366 1.94710 A8 1.92313 -0.00204 0.01237 0.00000 0.02903 1.95216 A9 1.91247 -0.00449 -0.00701 0.00000 -0.01230 1.90016 A10 2.11063 -0.00249 -0.01307 0.00000 -0.03854 2.07209 A11 2.04975 -0.00143 -0.00406 0.00000 0.00149 2.05124 A12 2.12260 0.00389 0.01688 0.00000 0.03653 2.15913 A13 1.97902 -0.01160 -0.01540 0.00000 -0.02734 1.95168 A14 1.85605 -0.00500 0.01291 0.00000 0.03726 1.89331 A15 1.89778 0.01246 0.00559 0.00000 0.00337 1.90115 A16 1.92183 0.00358 -0.00943 0.00000 -0.02260 1.89924 A17 1.92323 0.00203 0.00528 0.00000 0.00916 1.93240 A18 1.88246 -0.00119 0.00199 0.00000 0.00201 1.88447 A19 1.81407 0.05209 0.02202 0.00000 -0.02079 1.79328 A20 2.04452 -0.00061 0.00028 0.00000 0.00184 2.04635 A21 2.13677 0.00252 0.01400 0.00000 0.01830 2.15508 A22 2.10046 -0.00188 -0.01291 0.00000 -0.01958 2.08088 A23 1.94050 -0.00060 0.00475 0.00000 0.00407 1.94456 A24 1.87772 0.00342 0.02098 0.00000 0.04046 1.91818 A25 1.84050 0.00109 0.02253 0.00000 0.04231 1.88282 A26 2.02468 0.00297 -0.03682 0.00000 -0.07415 1.95052 A27 1.84028 -0.00311 -0.00056 0.00000 0.00441 1.84469 A28 1.93199 -0.00415 -0.00720 0.00000 -0.01138 1.92061 A29 2.09956 -0.00014 0.01575 0.00000 0.03707 2.13664 A30 2.03678 0.00161 -0.01321 0.00000 -0.03780 1.99898 A31 2.14664 -0.00147 -0.00235 0.00000 0.00077 2.14741 A32 2.00792 -0.02112 -0.01361 0.00000 0.02775 2.03567 A33 1.86889 -0.00522 0.00269 0.00000 0.00397 1.87285 A34 1.90554 0.01595 0.00876 0.00000 -0.00796 1.89757 A35 1.89869 0.00908 0.00648 0.00000 -0.01009 1.88859 A36 1.91212 0.00342 -0.01148 0.00000 -0.03452 1.87760 A37 1.86510 -0.00113 0.00900 0.00000 0.02201 1.88711 A38 1.79172 0.05619 -0.01431 0.00000 -0.08138 1.71034 A39 2.07379 -0.00024 -0.00090 0.00000 -0.00393 2.06986 A40 2.10700 -0.00074 -0.00369 0.00000 -0.00499 2.10201 A41 2.07449 0.00100 0.00690 0.00000 0.01387 2.08836 A42 1.99373 -0.00468 -0.02306 0.00000 -0.05072 1.94301 A43 1.89864 0.00472 0.00040 0.00000 -0.00347 1.89517 A44 1.88218 0.00034 0.01850 0.00000 0.04213 1.92431 A45 1.94247 -0.00412 0.00061 0.00000 0.00880 1.95127 A46 1.82840 0.00451 0.00390 0.00000 0.00563 1.83403 A47 1.91569 -0.00069 0.00089 0.00000 0.00001 1.91570 A48 2.08362 0.00057 0.00671 0.00000 0.01157 2.09519 A49 2.03789 -0.00152 -0.00506 0.00000 -0.00958 2.02831 A50 2.15806 0.00096 0.00049 0.00000 0.00140 2.15946 A51 2.00907 0.00948 -0.00519 0.00000 -0.02033 1.98874 A52 1.86010 0.00135 0.01268 0.00000 0.02411 1.88421 A53 1.91891 -0.00727 -0.01335 0.00000 -0.02054 1.89836 A54 1.90241 -0.00487 0.01820 0.00000 0.04487 1.94728 A55 1.90028 -0.00023 -0.01235 0.00000 -0.02682 1.87346 A56 1.86775 0.00109 0.00089 0.00000 -0.00010 1.86765 A57 2.14511 0.00630 0.01680 0.00000 0.03664 2.18175 A58 2.30947 -0.00372 -0.01757 0.00000 -0.03880 2.27067 A59 1.82847 -0.00262 0.00086 0.00000 0.00156 1.83002 A60 1.89804 0.00040 -0.00202 0.00000 -0.00561 1.89243 A61 2.20661 -0.00069 -0.00129 0.00000 -0.00599 2.20062 A62 2.17850 0.00025 0.00322 0.00000 0.01144 2.18993 A63 1.91591 0.00538 0.00202 0.00000 0.00779 1.92371 A64 2.24459 -0.00265 0.00086 0.00000 0.00026 2.24485 A65 2.12254 -0.00284 -0.00275 0.00000 -0.00825 2.11429 A66 1.92513 -0.00085 0.00056 0.00000 -0.00250 1.92264 A67 2.16673 0.00056 -0.00351 0.00000 -0.00558 2.16115 A68 2.19016 0.00031 0.00406 0.00000 0.00863 2.19879 A69 1.85647 -0.00208 -0.00076 0.00000 -0.00092 1.85555 A70 2.27568 -0.00949 -0.06692 0.00000 -0.13373 2.14195 A71 2.14121 0.01222 0.05836 0.00000 0.11203 2.25325 A72 2.07860 0.00742 -0.01229 0.00000 -0.02782 2.05078 A73 2.11027 -0.01372 0.00979 0.00000 0.02425 2.13452 A74 2.06087 0.00628 0.00338 0.00000 0.00568 2.06655 A75 1.99686 -0.00270 0.00100 0.00000 0.00431 2.00117 A76 1.96255 0.01535 -0.01091 0.00000 -0.02711 1.93544 A77 1.85431 -0.00675 0.00104 0.00000 0.00406 1.85837 A78 1.89243 -0.00616 0.00764 0.00000 0.01675 1.90918 A79 1.85345 0.00245 -0.00979 0.00000 -0.02157 1.83188 A80 1.89874 -0.00295 0.01159 0.00000 0.02506 1.92380 A81 2.10021 -0.00025 -0.00111 0.00000 -0.00415 2.09605 A82 2.02737 -0.00161 -0.00196 0.00000 -0.00428 2.02309 A83 2.15128 0.00219 0.00722 0.00000 0.01023 2.16151 A84 1.99315 0.00075 -0.00311 0.00000 -0.00759 1.98555 A85 1.89643 0.01052 0.00292 0.00000 0.00619 1.90262 A86 1.87226 -0.00990 0.00447 0.00000 0.00801 1.88027 A87 1.89391 -0.00527 -0.00623 0.00000 -0.01233 1.88158 A88 1.94053 0.00388 0.00027 0.00000 0.00267 1.94319 A89 1.86286 0.00028 0.00217 0.00000 0.00400 1.86686 A90 2.19035 -0.01246 -0.01840 0.00000 -0.03951 2.15084 A91 2.27073 0.00896 0.01212 0.00000 0.02821 2.29894 A92 1.82182 0.00348 0.00621 0.00000 0.01113 1.83295 A93 1.90001 -0.00127 -0.00371 0.00000 -0.00692 1.89309 A94 2.20660 0.00003 -0.00419 0.00000 -0.00820 2.19840 A95 2.17642 0.00133 0.00796 0.00000 0.01522 2.19164 A96 1.92653 -0.00505 -0.00555 0.00000 -0.01478 1.91175 A97 2.23047 0.00280 0.00311 0.00000 0.00980 2.24027 A98 2.12542 0.00223 0.00288 0.00000 0.00570 2.13112 A99 1.92226 0.00531 0.00279 0.00000 0.00825 1.93051 A100 2.16302 -0.00318 -0.00345 0.00000 -0.00845 2.15457 A101 2.19787 -0.00210 0.00069 0.00000 0.00015 2.19803 A102 1.85383 -0.00238 0.00059 0.00000 0.00231 1.85614 A103 2.16817 0.02463 0.04316 0.00000 0.08097 2.24914 A104 2.26071 -0.02219 -0.04377 0.00000 -0.08337 2.17734 A105 2.19670 0.03246 -0.04996 0.00000 -0.13600 2.06070 A106 1.90664 -0.02115 0.03154 0.00000 0.07800 1.98465 A107 1.85921 -0.01372 -0.03022 0.00000 -0.06496 1.79425 A108 1.79505 -0.00049 0.10313 0.00000 0.21107 2.00612 A109 1.96380 -0.02742 -0.05475 0.00000 -0.11642 1.84738 A110 1.66682 0.03196 0.01714 0.00000 0.04427 1.71108 A111 2.13877 -0.00088 -0.00193 0.00000 0.00055 2.13932 A112 2.00922 0.00239 0.00773 0.00000 0.01239 2.02161 A113 2.13515 -0.00152 -0.00575 0.00000 -0.01291 2.12224 A114 1.89786 0.00048 0.00123 0.00000 0.00323 1.90110 A115 1.97766 0.00065 0.00388 0.00000 0.01213 1.98980 A116 1.90072 0.00006 0.00011 0.00000 -0.00199 1.89873 A117 1.90691 -0.00053 -0.00202 0.00000 -0.00537 1.90154 A118 1.88106 -0.00053 -0.00442 0.00000 -0.01049 1.87056 A119 1.89730 -0.00019 0.00077 0.00000 0.00121 1.89851 A120 2.12407 0.00105 0.00253 0.00000 0.00322 2.12729 A121 2.08426 -0.00006 0.00290 0.00000 0.00769 2.09195 A122 2.06536 -0.00092 -0.00496 0.00000 -0.00956 2.05580 A123 2.15208 0.00018 0.00029 0.00000 0.00283 2.15490 A124 2.00025 0.00246 0.00953 0.00000 0.01649 2.01674 A125 2.12921 -0.00251 -0.00822 0.00000 -0.01904 2.11017 A126 1.89974 0.00123 0.00117 0.00000 0.00177 1.90150 A127 1.97921 -0.00009 0.00222 0.00000 0.00382 1.98303 A128 1.90728 -0.00125 -0.00580 0.00000 -0.01181 1.89547 A129 1.90249 -0.00047 -0.00120 0.00000 -0.00196 1.90054 A130 1.87555 -0.00016 -0.00124 0.00000 -0.00217 1.87338 A131 1.89684 0.00073 0.00466 0.00000 0.01003 1.90687 A132 2.15764 -0.00657 -0.01761 0.00000 -0.03491 2.12273 A133 2.04114 0.00271 0.01532 0.00000 0.03321 2.07435 A134 2.06329 0.00343 -0.00066 0.00000 -0.00126 2.06203 A135 2.12383 -0.00310 -0.00909 0.00000 -0.01541 2.10842 A136 2.01135 0.00401 0.01353 0.00000 0.02845 2.03979 A137 2.14756 -0.00086 -0.00400 0.00000 -0.01308 2.13448 A138 1.91016 -0.00098 -0.00769 0.00000 -0.01546 1.89470 A139 1.97518 0.00036 0.00171 0.00000 0.00959 1.98477 A140 1.88996 0.00190 0.01006 0.00000 0.01528 1.90524 A141 1.90892 0.00001 -0.00144 0.00000 -0.00430 1.90462 A142 1.88124 -0.00056 -0.00223 0.00000 -0.00600 1.87524 A143 1.89600 -0.00075 -0.00049 0.00000 0.00027 1.89627 A144 2.11589 -0.00071 -0.00248 0.00000 -0.00559 2.11030 A145 2.08478 0.00079 0.00243 0.00000 0.00392 2.08870 A146 2.06842 -0.00012 0.00048 0.00000 0.00328 2.07170 A147 2.12663 -0.00048 0.01331 0.00000 0.03136 2.15799 A148 2.01186 0.00985 -0.00016 0.00000 -0.00425 2.00761 A149 2.14365 -0.00935 -0.01248 0.00000 -0.02609 2.11756 A150 1.90525 -0.00135 -0.00422 0.00000 -0.00843 1.89682 A151 1.96990 0.00072 -0.00090 0.00000 -0.00313 1.96677 A152 1.89452 0.00015 0.00427 0.00000 0.00781 1.90233 A153 1.89493 0.00069 0.00510 0.00000 0.01170 1.90662 A154 1.87630 -0.00022 -0.00084 0.00000 -0.00221 1.87409 A155 1.92066 -0.00005 -0.00345 0.00000 -0.00580 1.91486 A156 2.11742 -0.00038 -0.00314 0.00000 -0.00452 2.11290 A157 2.08592 -0.00015 -0.00006 0.00000 -0.00172 2.08420 A158 2.07879 0.00056 0.00398 0.00000 0.00730 2.08609 D1 0.70798 0.00399 -0.00252 0.00000 -0.00842 0.69956 D2 -1.41556 -0.00469 -0.00948 0.00000 -0.01484 -1.43040 D3 2.78359 -0.00022 -0.00247 0.00000 -0.00569 2.77790 D4 -2.49236 0.00418 -0.00575 0.00000 -0.01538 -2.50774 D5 1.66729 -0.00450 -0.01271 0.00000 -0.02180 1.64549 D6 -0.41675 -0.00002 -0.00570 0.00000 -0.01265 -0.42940 D7 0.02335 0.00005 0.00389 0.00000 0.01056 0.03390 D8 -3.10800 -0.00013 -0.00330 0.00000 -0.00505 -3.11305 D9 3.10489 0.00028 0.00025 0.00000 0.00251 3.10739 D10 -0.02646 0.00010 -0.00694 0.00000 -0.01310 -0.03956 D11 -0.95262 -0.00097 0.00918 0.00000 0.02074 -0.93188 D12 2.16763 -0.00225 -0.00103 0.00000 0.00286 2.17049 D13 1.15684 0.00391 0.02581 0.00000 0.04952 1.20636 D14 -2.00609 0.00263 0.01561 0.00000 0.03164 -1.97446 D15 -3.00045 0.00212 0.02749 0.00000 0.05674 -2.94371 D16 0.11980 0.00084 0.01729 0.00000 0.03886 0.15865 D17 -3.05200 0.00373 0.02899 0.00000 0.05166 -3.00034 D18 -0.93755 -0.00223 0.01669 0.00000 0.03180 -0.90574 D19 1.08540 -0.00010 0.02868 0.00000 0.05600 1.14139 D20 1.14412 0.00155 0.03027 0.00000 0.06533 1.20945 D21 -3.02461 -0.00441 0.01797 0.00000 0.04547 -2.97914 D22 -1.00167 -0.00228 0.02996 0.00000 0.06966 -0.93200 D23 -0.98794 0.00197 0.01750 0.00000 0.03464 -0.95330 D24 1.12651 -0.00399 0.00520 0.00000 0.01479 1.14130 D25 -3.13373 -0.00186 0.01719 0.00000 0.03898 -3.09475 D26 0.07175 0.00082 0.02583 0.00000 0.05157 0.12332 D27 3.06323 0.00128 0.02910 0.00000 0.06179 3.12502 D28 -3.09134 -0.00055 0.01496 0.00000 0.03172 -3.05962 D29 -0.09987 -0.00009 0.01823 0.00000 0.04194 -0.05793 D30 -2.51210 -0.02051 -0.01942 0.00000 -0.01620 -2.52831 D31 1.69404 -0.00900 -0.01932 0.00000 -0.03029 1.66376 D32 -0.38041 -0.01102 -0.01917 0.00000 -0.02434 -0.40475 D33 1.20382 0.01115 0.08815 0.00000 0.17536 1.37918 D34 -0.94094 0.00622 -0.05978 0.00000 -0.10817 -1.04911 D35 -2.72279 -0.01596 -0.07748 0.00000 -0.15644 -2.87923 D36 1.36879 0.00253 -0.03896 0.00000 -0.08503 1.28376 D37 -0.86579 -0.00339 -0.01048 0.00000 -0.02223 -0.88802 D38 -2.92841 -0.00080 -0.02471 0.00000 -0.05374 -2.98215 D39 -1.83016 0.00308 0.01010 0.00000 0.01776 -1.81240 D40 2.21845 -0.00284 0.03857 0.00000 0.08056 2.29901 D41 0.15583 -0.00025 0.02434 0.00000 0.04905 0.20487 D42 0.00078 0.00114 0.01098 0.00000 0.02140 0.02218 D43 -3.08018 -0.00130 -0.04503 0.00000 -0.09513 3.10788 D44 -3.19996 0.00175 0.06162 0.00000 0.12683 -3.07313 D45 0.00227 -0.00068 0.00561 0.00000 0.01030 0.01257 D46 2.14048 -0.00101 0.01722 0.00000 0.02804 2.16852 D47 -0.98021 -0.00085 -0.00534 0.00000 -0.01162 -0.99183 D48 -1.99005 0.00548 0.02085 0.00000 0.02886 -1.96119 D49 1.17244 0.00564 -0.00171 0.00000 -0.01080 1.16164 D50 0.15436 -0.00031 -0.01128 0.00000 -0.02643 0.12792 D51 -2.96634 -0.00015 -0.03383 0.00000 -0.06609 -3.03243 D52 3.17115 0.00170 -0.04841 0.00000 -0.09703 3.07411 D53 -0.99973 -0.00403 -0.04690 0.00000 -0.08886 -1.08859 D54 1.01352 -0.00008 -0.03033 0.00000 -0.06496 0.94856 D55 0.98607 -0.00248 -0.04464 0.00000 -0.08029 0.90578 D56 3.09838 -0.00821 -0.04312 0.00000 -0.07211 3.02627 D57 -1.17155 -0.00426 -0.02655 0.00000 -0.04821 -1.21977 D58 -1.10943 0.00275 -0.01329 0.00000 -0.02863 -1.13806 D59 1.00288 -0.00298 -0.01177 0.00000 -0.02045 0.98243 D60 3.01614 0.00097 0.00479 0.00000 0.00344 3.01958 D61 0.11886 0.00159 0.01860 0.00000 0.02817 0.14703 D62 3.03674 -0.00013 0.00394 0.00000 0.01352 3.05027 D63 -3.00121 0.00174 -0.00460 0.00000 -0.01224 -3.01345 D64 -0.08334 0.00002 -0.01925 0.00000 -0.02688 -0.11022 D65 -2.20879 -0.02388 -0.17295 0.00000 -0.33381 -2.54259 D66 1.97842 -0.00983 -0.17211 0.00000 -0.35001 1.62841 D67 -0.05466 -0.01552 -0.18012 0.00000 -0.35194 -0.40660 D68 0.00059 -0.01739 -0.00748 0.00000 0.00607 0.00665 D69 2.19255 -0.02309 0.10947 0.00000 0.23392 2.42647 D70 -2.31745 0.00402 0.15539 0.00000 0.32818 -1.98927 D71 2.10162 -0.00295 -0.00961 0.00000 -0.01708 2.08455 D72 -0.08026 0.00218 0.00574 0.00000 0.00940 -0.07086 D73 -2.15699 0.00017 -0.00624 0.00000 -0.01324 -2.17023 D74 -1.29440 -0.00268 0.00194 0.00000 0.00802 -1.28638 D75 2.80690 0.00245 0.01729 0.00000 0.03450 2.84140 D76 0.73017 0.00044 0.00530 0.00000 0.01186 0.74203 D77 0.16330 -0.00113 -0.03258 0.00000 -0.06530 0.09800 D78 -3.00969 0.00050 -0.00059 0.00000 -0.00102 -3.01071 D79 3.05037 -0.00104 -0.02211 0.00000 -0.04252 3.00784 D80 -0.12262 0.00059 0.00989 0.00000 0.02176 -0.10087 D81 2.66765 0.00170 -0.01506 0.00000 -0.03256 2.63509 D82 -0.56191 0.00187 0.01689 0.00000 0.03353 -0.52838 D83 -1.45704 0.00113 -0.03138 0.00000 -0.06795 -1.52499 D84 1.59658 0.00130 0.00057 0.00000 -0.00185 1.59472 D85 0.61206 0.00085 -0.02770 0.00000 -0.05998 0.55208 D86 -2.61750 0.00102 0.00425 0.00000 0.00611 -2.61139 D87 -3.05388 -0.00033 -0.03098 0.00000 -0.06839 -3.12227 D88 -0.94249 0.00041 -0.00173 0.00000 -0.00636 -0.94884 D89 1.07590 -0.00125 -0.00062 0.00000 -0.00403 1.07187 D90 1.01766 0.00515 -0.00213 0.00000 -0.00719 1.01047 D91 -3.15413 0.00589 0.02713 0.00000 0.05484 -3.09929 D92 -1.13575 0.00424 0.02823 0.00000 0.05717 -1.07857 D93 -0.99826 0.00245 -0.00780 0.00000 -0.01930 -1.01756 D94 1.11313 0.00319 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0.01435 -0.00490 D113 3.10433 -0.00092 0.02999 0.00000 0.06046 -3.11840 D114 -0.03757 0.00469 0.03216 0.00000 0.06354 0.02597 D115 -3.12990 0.00423 -0.00925 0.00000 -0.02137 3.13191 D116 3.09550 -0.00109 0.02473 0.00000 0.05147 -3.13622 D117 0.00317 -0.00156 -0.01668 0.00000 -0.03345 -0.03028 D118 -0.00256 -0.00366 0.01121 0.00000 0.02300 0.02043 D119 -2.99382 -0.00986 0.06061 0.00000 0.12135 -2.87246 D120 -3.12762 0.00297 -0.00930 0.00000 -0.01918 3.13638 D121 0.16431 -0.00323 0.04010 0.00000 0.07917 0.24348 D122 0.02460 -0.00070 -0.02650 0.00000 -0.05287 -0.02826 D123 3.03024 0.00272 -0.08906 0.00000 -0.18701 2.84322 D124 3.11612 -0.00022 0.01556 0.00000 0.03381 -3.13325 D125 -0.16143 0.00320 -0.04700 0.00000 -0.10034 -0.26177 D126 -0.70148 0.02127 0.02364 0.00000 0.03897 -0.66252 D127 -3.07042 -0.00482 -0.02210 0.00000 -0.04340 -3.11382 D128 1.21228 0.01456 0.00546 0.00000 0.00747 1.21975 D129 2.61168 0.01565 0.08983 0.00000 0.17671 2.78839 D130 0.24275 -0.01045 0.04409 0.00000 0.09433 0.33709 D131 -1.75774 0.00893 0.07166 0.00000 0.14521 -1.61253 D132 1.52731 0.00123 0.00649 0.00000 0.01226 1.53957 D133 -0.64162 -0.00093 0.00432 0.00000 0.00849 -0.63314 D134 -2.71690 -0.00168 -0.00431 0.00000 -0.00925 -2.72614 D135 -1.89448 0.00218 0.01058 0.00000 0.02165 -1.87283 D136 2.21977 0.00002 0.00842 0.00000 0.01788 2.23765 D137 0.14450 -0.00073 -0.00022 0.00000 0.00014 0.14464 D138 0.12968 -0.00108 -0.00937 0.00000 -0.01837 0.11131 D139 -3.05974 -0.00080 0.00953 0.00000 0.02081 -3.03892 D140 2.99384 0.00008 -0.00773 0.00000 -0.01408 2.97976 D141 -0.19558 0.00036 0.01117 0.00000 0.02511 -0.17047 D142 -3.09972 -0.00528 0.03687 0.00000 0.07828 -3.02144 D143 0.13847 -0.00903 -0.04579 0.00000 -0.09172 0.04674 D144 -0.89391 0.00811 0.02930 0.00000 0.05899 -0.83492 D145 2.34427 0.00436 -0.05336 0.00000 -0.11101 2.23326 D146 1.14399 0.00292 0.04142 0.00000 0.08501 1.22900 D147 -1.90101 -0.00083 -0.04123 0.00000 -0.08499 -1.98600 D148 -1.04189 0.00324 0.00402 0.00000 0.00872 -1.03317 D149 1.07477 0.00467 -0.00392 0.00000 -0.00762 1.06715 D150 3.08259 0.00515 0.00243 0.00000 0.00445 3.08704 D151 3.01572 0.00025 0.00486 0.00000 0.01027 3.02599 D152 -1.15080 0.00168 -0.00308 0.00000 -0.00607 -1.15688 D153 0.85701 0.00215 0.00327 0.00000 0.00600 0.86301 D154 1.00718 0.00218 0.00614 0.00000 0.01315 1.02033 D155 3.12385 0.00361 -0.00180 0.00000 -0.00319 3.12065 D156 -1.15152 0.00409 0.00456 0.00000 0.00888 -1.14264 D157 -0.02067 0.00095 0.01316 0.00000 0.02886 0.00819 D158 3.07112 0.00168 0.03805 0.00000 0.07908 -3.13299 D159 -3.06255 -0.00277 -0.07210 0.00000 -0.14733 3.07330 D160 0.02923 -0.00204 -0.04721 0.00000 -0.09711 -0.06788 D161 -1.45096 0.01701 0.00717 0.00000 0.01423 -1.43673 D162 1.66091 0.01613 0.00399 0.00000 0.00642 1.66733 D163 2.71418 0.00686 0.01001 0.00000 0.02015 2.73433 D164 -0.45715 0.00598 0.00683 0.00000 0.01235 -0.44480 D165 0.67054 0.00748 0.01099 0.00000 0.02125 0.69178 D166 -2.50079 0.00660 0.00781 0.00000 0.01344 -2.48735 D167 3.11494 -0.00544 0.00274 0.00000 0.00732 3.12226 D168 -0.04486 -0.00050 0.00737 0.00000 0.01469 -0.03016 D169 -0.00318 -0.00491 0.00503 0.00000 0.01285 0.00967 D170 3.12021 0.00004 0.00965 0.00000 0.02023 3.14044 D171 -3.09937 0.00267 -0.01492 0.00000 -0.03116 -3.13053 D172 0.00028 0.00226 -0.00072 0.00000 0.00005 0.00033 D173 0.01723 0.00168 -0.01800 0.00000 -0.03868 -0.02145 D174 3.11688 0.00128 -0.00379 0.00000 -0.00747 3.10942 D175 -0.01255 0.00654 0.01021 0.00000 0.01857 0.00602 D176 3.13735 0.00254 -0.00054 0.00000 -0.00294 3.13441 D177 -3.13633 0.00171 0.00580 0.00000 0.01153 -3.12480 D178 0.01357 -0.00229 -0.00495 0.00000 -0.00999 0.00359 D179 -0.02506 0.00227 0.02445 0.00000 0.05039 0.02533 D180 -3.13614 0.00106 0.02598 0.00000 0.05516 -3.08098 D181 -3.12767 0.00261 0.01123 0.00000 0.02134 -3.10633 D182 0.04443 0.00140 0.01277 0.00000 0.02611 0.07054 D183 0.02269 -0.00526 -0.02089 0.00000 -0.04181 -0.01912 D184 3.13157 -0.00282 -0.02036 0.00000 -0.04253 3.08904 D185 -3.12742 -0.00116 -0.00986 0.00000 -0.01968 3.13608 D186 -0.01854 0.00128 -0.00933 0.00000 -0.02040 -0.03894 D187 1.55597 0.00497 0.03422 0.00000 0.07781 1.63378 D188 -2.25452 0.01106 -0.10569 0.00000 -0.22231 -2.47683 D189 -0.39807 0.01914 0.00171 0.00000 -0.00411 -0.40218 D190 -1.54763 0.00280 0.03477 0.00000 0.08103 -1.46660 D191 0.92506 0.00889 -0.10514 0.00000 -0.21909 0.70597 D192 2.78151 0.01696 0.00226 0.00000 -0.00089 2.78062 D193 -2.25810 -0.00005 0.00702 0.00000 0.01409 -2.24401 D194 -0.13408 0.00006 0.00793 0.00000 0.01773 -0.11636 D195 1.97972 0.00029 0.01155 0.00000 0.02593 2.00565 D196 0.89371 -0.00023 -0.00016 0.00000 -0.00143 0.89228 D197 3.01773 -0.00013 0.00075 0.00000 0.00220 3.01994 D198 -1.15165 0.00011 0.00437 0.00000 0.01040 -1.14124 D199 -2.16865 0.00102 0.03356 0.00000 0.06941 -2.09923 D200 -0.04790 0.00124 0.03435 0.00000 0.07074 0.02284 D201 2.07104 0.00121 0.03763 0.00000 0.07761 2.14865 D202 1.03270 -0.00148 -0.02165 0.00000 -0.04468 0.98802 D203 3.15345 -0.00126 -0.02086 0.00000 -0.04336 3.11009 D204 -1.01080 -0.00129 -0.01758 0.00000 -0.03649 -1.04728 D205 -2.33340 -0.00069 -0.01135 0.00000 -0.02475 -2.35816 D206 -0.19961 -0.00114 -0.01761 0.00000 -0.03501 -0.23462 D207 1.90340 -0.00054 -0.01008 0.00000 -0.01753 1.88587 D208 0.77631 0.00093 0.02114 0.00000 0.04053 0.81685 D209 2.91011 0.00047 0.01488 0.00000 0.03028 2.94039 D210 -1.27006 0.00107 0.02240 0.00000 0.04776 -1.22231 D211 -1.83608 -0.00060 -0.01117 0.00000 -0.02375 -1.85984 D212 0.27278 -0.00020 -0.00824 0.00000 -0.01686 0.25592 D213 2.40678 0.00033 -0.01020 0.00000 -0.02079 2.38599 D214 1.25717 -0.00005 0.00840 0.00000 0.01617 1.27334 D215 -2.91715 0.00035 0.01133 0.00000 0.02306 -2.89409 D216 -0.78316 0.00088 0.00937 0.00000 0.01914 -0.76402 Item Value Threshold Converged? Maximum Force 0.375841 0.000450 NO RMS Force 0.038401 0.000300 NO Maximum Displacement 1.684467 0.001800 NO RMS Displacement 0.339804 0.001200 NO Predicted change in Energy=-1.370334D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:27:34 2025, MaxMem= 4026531840 cpu: 3.3 elap: 0.3 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.126538 5.018258 -0.395398 2 6 0 1.841005 5.042627 -1.096070 3 6 0 1.390733 6.512217 -1.102194 4 8 0 1.338111 7.130164 -0.013999 5 6 0 0.803372 4.141025 -0.433884 6 16 0 -0.735748 3.992370 -1.458957 7 1 0 3.206727 5.614351 0.418757 8 1 0 2.037487 4.673204 -2.105667 9 1 0 1.239329 3.146792 -0.306138 10 1 0 0.571150 4.536403 0.555838 11 7 0 -0.558166 8.984627 0.247222 12 6 0 -1.485495 8.227608 1.059511 13 6 0 -0.852907 7.812671 2.390597 14 8 0 -1.356115 8.095014 3.475536 15 6 0 -2.002860 7.009918 0.268609 16 16 0 -3.124352 5.843669 1.176703 17 1 0 0.201578 8.470218 -0.195508 18 1 0 -2.314922 8.883650 1.319397 19 1 0 -2.541960 7.393312 -0.603796 20 1 0 -1.146597 6.433801 -0.087497 21 7 0 -2.807522 -3.692612 1.764941 22 6 0 -3.152375 -2.281139 1.741517 23 6 0 -3.859845 -1.900069 0.430730 24 8 0 -4.674606 -0.969645 0.414587 25 6 0 -1.858141 -1.451815 1.960407 26 6 0 -2.081469 0.027331 1.984062 27 7 0 -2.701785 0.721336 3.010723 28 6 0 -1.794882 0.977946 1.040752 29 6 0 -2.753776 2.033006 2.671199 30 7 0 -2.227692 2.214913 1.464646 31 1 0 -1.833935 -3.951420 1.847128 32 1 0 -3.875018 -2.054556 2.531403 33 1 0 -1.382735 -1.803714 2.887239 34 1 0 -1.162162 -1.663442 1.143496 35 1 0 -3.043616 0.323685 3.880382 36 1 0 -1.327537 0.850434 0.075898 37 1 0 -3.196360 2.797678 3.292294 38 7 0 -7.478394 0.217960 -0.339223 39 6 0 -7.772973 0.519840 -1.723770 40 6 0 -8.643769 -0.528118 -2.437934 41 8 0 -8.850078 -0.438052 -3.648280 42 6 0 -6.471037 0.740710 -2.529266 43 6 0 -5.623899 1.851384 -2.008965 44 7 0 -5.845125 3.181563 -2.316607 45 6 0 -4.546917 1.857933 -1.150016 46 6 0 -4.925975 3.927257 -1.672327 47 7 0 -4.110922 3.155754 -0.965736 48 1 0 -6.652883 -0.348829 -0.146168 49 1 0 -8.375670 1.433348 -1.720854 50 1 0 -5.873804 -0.177665 -2.501308 51 1 0 -6.750417 0.908790 -3.575861 52 1 0 -6.566488 3.537090 -2.928609 53 1 0 -4.077651 1.019946 -0.657967 54 1 0 -4.873212 5.002768 -1.747959 55 30 0 -2.425202 3.863867 0.160413 56 6 0 4.158201 4.189570 -0.746391 57 8 0 4.094168 3.421491 -1.706263 58 6 0 5.403373 4.277822 0.121455 59 1 0 6.275536 4.421770 -0.522999 60 1 0 5.373064 5.080603 0.862082 61 1 0 5.539448 3.323005 0.641606 62 7 0 1.119501 7.072678 -2.290570 63 1 0 1.102609 6.533659 -3.141857 64 1 0 0.806095 8.034771 -2.334579 65 6 0 -0.624037 10.330984 0.094029 66 8 0 -1.469134 11.040277 0.652382 67 6 0 0.469764 10.947889 -0.764181 68 1 0 1.027977 11.673451 -0.161826 69 1 0 1.169105 10.216224 -1.174245 70 1 0 0.000511 11.498156 -1.585316 71 7 0 0.293850 7.089674 2.270236 72 1 0 0.750131 6.961474 1.373368 73 1 0 0.808985 6.850093 3.105519 74 6 0 -3.780210 -4.642770 1.947508 75 8 0 -4.967746 -4.327669 1.991587 76 6 0 -3.313472 -6.075972 2.133875 77 1 0 -3.937676 -6.728071 1.517469 78 1 0 -2.264561 -6.233846 1.873345 79 1 0 -3.463109 -6.370102 3.179341 80 7 0 -3.516919 -2.611034 -0.657641 81 1 0 -2.929451 -3.429555 -0.579149 82 1 0 -3.965776 -2.417970 -1.544326 83 6 0 -8.059382 0.902371 0.701243 84 8 0 -8.952856 1.740922 0.553851 85 6 0 -7.530313 0.547202 2.077965 86 1 0 -8.284976 -0.051150 2.600275 87 1 0 -6.592824 -0.011379 2.037716 88 1 0 -7.387326 1.467768 2.653208 89 7 0 -9.067990 -1.559734 -1.677666 90 1 0 -8.825415 -1.620257 -0.700026 91 1 0 -9.637170 -2.282591 -2.095077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0705455 0.0272722 0.0231753 Leave Link 202 at Sun Jan 5 01:27:34 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7601.5100658476 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6690 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.14D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 453 GePol: Fraction of low-weight points (<1% of avg) = 6.77% GePol: Cavity surface area = 850.791 Ang**2 GePol: Cavity volume = 966.303 Ang**3 Leave Link 301 at Sun Jan 5 01:27:34 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26999 LenP2D= 83025. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 792 786 792 792 792 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:27:35 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:27:35 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.026231 0.019713 0.178600 Rot= 0.999987 0.002927 0.004179 0.000049 Ang= 0.58 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.027232 0.010509 0.127387 Rot= 0.999995 0.001896 0.002420 -0.000459 Ang= 0.36 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.65D-02 Max alpha theta= 5.222 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 01:27:37 2025, MaxMem= 4026531840 cpu: 26.0 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 134268300. Iteration 1 A*A^-1 deviation from unit magnitude is 1.82D-14 for 278. Iteration 1 A*A^-1 deviation from orthogonality is 6.96D-15 for 4347 832. Iteration 1 A^-1*A deviation from unit magnitude is 1.78D-14 for 278. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 4968 2788. E= -3298.34643320757 DIIS: error= 8.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.34643320757 IErMin= 1 ErrMin= 8.08D-03 ErrMax= 8.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-01 BMatP= 1.85D-01 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 86.107 Goal= None Shift= 0.000 GapD= 86.107 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.67D-04 MaxDP=6.35D-02 OVMax= 7.51D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.66D-04 CP: 9.96D-01 E= -3298.65998298709 Delta-E= -0.313549779523 Rises=F Damp=F DIIS: error= 1.92D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.65998298709 IErMin= 2 ErrMin= 1.92D-03 ErrMax= 1.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-03 BMatP= 1.85D-01 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.92D-02 Coeff-Com: -0.426D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.418D-01 0.104D+01 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.74D-04 MaxDP=1.76D-02 DE=-3.14D-01 OVMax= 2.75D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.65D-04 CP: 9.96D-01 1.06D+00 E= -3298.65855017845 Delta-E= 0.001432808645 Rises=F Damp=F DIIS: error= 2.85D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.65998298709 IErMin= 2 ErrMin= 1.92D-03 ErrMax= 2.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-03 BMatP= 3.94D-03 IDIUse=3 WtCom= 1.58D-01 WtEn= 8.42D-01 Coeff-Com: -0.440D-01 0.649D+00 0.395D+00 Coeff-En: 0.000D+00 0.575D+00 0.425D+00 Coeff: -0.693D-02 0.587D+00 0.420D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=1.77D-02 DE= 1.43D-03 OVMax= 2.55D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.35D-05 CP: 9.96D-01 1.08D+00 4.09D-01 E= -3298.66466431806 Delta-E= -0.006114139618 Rises=F Damp=F DIIS: error= 9.63D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.66466431806 IErMin= 4 ErrMin= 9.63D-04 ErrMax= 9.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-04 BMatP= 3.94D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.63D-03 Coeff-Com: -0.173D-01 0.209D+00 0.252D+00 0.557D+00 Coeff-En: 0.000D+00 0.000D+00 0.401D-01 0.960D+00 Coeff: -0.171D-01 0.207D+00 0.250D+00 0.561D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.13D-05 MaxDP=5.54D-03 DE=-6.11D-03 OVMax= 8.55D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.84D-05 CP: 9.96D-01 1.09D+00 5.36D-01 7.34D-01 E= -3298.66512295472 Delta-E= -0.000458636658 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.66512295472 IErMin= 5 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-05 BMatP= 6.44D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: -0.369D-02 0.289D-01 0.942D-01 0.343D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.174D-01 0.983D+00 Coeff: -0.368D-02 0.289D-01 0.940D-01 0.343D+00 0.538D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=9.33D-06 MaxDP=1.17D-03 DE=-4.59D-04 OVMax= 2.06D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.97D-06 CP: 9.96D-01 1.09D+00 5.29D-01 8.10D-01 6.93D-01 E= -3298.66517403189 Delta-E= -0.000051077166 Rises=F Damp=F DIIS: error= 4.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.66517403189 IErMin= 6 ErrMin= 4.65D-05 ErrMax= 4.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 6.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-03-0.110D-01 0.986D-02 0.693D-01 0.213D+00 0.718D+00 Coeff: 0.309D-03-0.110D-01 0.986D-02 0.693D-01 0.213D+00 0.718D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=2.41D-04 DE=-5.11D-05 OVMax= 3.93D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 9.96D-01 1.09D+00 5.36D-01 8.24D-01 7.36D-01 CP: 7.67D-01 E= -3298.66517600889 Delta-E= -0.000001977005 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.66517600889 IErMin= 7 ErrMin= 2.39D-05 ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-07 BMatP= 2.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-03-0.834D-02-0.875D-03 0.160D-01 0.846D-01 0.406D+00 Coeff-Com: 0.502D+00 Coeff: 0.421D-03-0.834D-02-0.875D-03 0.160D-01 0.846D-01 0.406D+00 Coeff: 0.502D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=9.75D-07 MaxDP=9.28D-05 DE=-1.98D-06 OVMax= 1.81D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.34D-07 CP: 9.96D-01 1.09D+00 5.36D-01 8.26D-01 7.43D-01 CP: 8.26D-01 7.03D-01 E= -3298.66517635581 Delta-E= -0.000000346918 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.66517635581 IErMin= 8 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-08 BMatP= 4.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.329D-02-0.200D-02-0.911D-03 0.181D-01 0.135D+00 Coeff-Com: 0.304D+00 0.548D+00 Coeff: 0.206D-03-0.329D-02-0.200D-02-0.911D-03 0.181D-01 0.135D+00 Coeff: 0.304D+00 0.548D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=4.45D-05 DE=-3.47D-07 OVMax= 5.44D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.37D-07 CP: 9.96D-01 1.09D+00 5.36D-01 8.26D-01 7.48D-01 CP: 8.35D-01 7.89D-01 7.45D-01 E= -3298.66517640853 Delta-E= -0.000000052716 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.66517640853 IErMin= 9 ErrMin= 2.54D-06 ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-09 BMatP= 6.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-04-0.307D-03-0.898D-03-0.315D-02-0.476D-02 0.173D-02 Coeff-Com: 0.723D-01 0.281D+00 0.654D+00 Coeff: 0.362D-04-0.307D-03-0.898D-03-0.315D-02-0.476D-02 0.173D-02 Coeff: 0.723D-01 0.281D+00 0.654D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.07D-05 DE=-5.27D-08 OVMax= 2.06D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.90D-08 CP: 9.96D-01 1.09D+00 5.36D-01 8.27D-01 7.49D-01 CP: 8.43D-01 8.08D-01 8.08D-01 8.01D-01 E= -3298.66517641432 Delta-E= -0.000000005792 Rises=F Damp=F DIIS: error= 5.91D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.66517641432 IErMin=10 ErrMin= 5.91D-07 ErrMax= 5.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-10 BMatP= 6.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-05 0.198D-03-0.216D-03-0.140D-02-0.410D-02-0.130D-01 Coeff-Com: 0.191D-02 0.749D-01 0.303D+00 0.639D+00 Coeff: -0.346D-05 0.198D-03-0.216D-03-0.140D-02-0.410D-02-0.130D-01 Coeff: 0.191D-02 0.749D-01 0.303D+00 0.639D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=3.61D-06 DE=-5.79D-09 OVMax= 5.22D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.27D-08 CP: 9.96D-01 1.09D+00 5.36D-01 8.27D-01 7.49D-01 CP: 8.42D-01 8.16D-01 8.26D-01 8.55D-01 7.60D-01 E= -3298.66517641488 Delta-E= -0.000000000560 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.66517641488 IErMin=11 ErrMin= 2.26D-07 ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-11 BMatP= 5.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-05 0.138D-03-0.544D-04-0.559D-03-0.200D-02-0.762D-02 Coeff-Com: -0.446D-02 0.220D-01 0.126D+00 0.370D+00 0.497D+00 Coeff: -0.480D-05 0.138D-03-0.544D-04-0.559D-03-0.200D-02-0.762D-02 Coeff: -0.446D-02 0.220D-01 0.126D+00 0.370D+00 0.497D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.08D-06 DE=-5.60D-10 OVMax= 1.43D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.99D-09 CP: 9.96D-01 1.09D+00 5.36D-01 8.27D-01 7.49D-01 CP: 8.42D-01 8.17D-01 8.30D-01 8.61D-01 7.80D-01 CP: 6.68D-01 E= -3298.66517641469 Delta-E= 0.000000000193 Rises=F Damp=F DIIS: error= 4.38D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3298.66517641488 IErMin=12 ErrMin= 4.38D-08 ErrMax= 4.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-12 BMatP= 9.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-05 0.391D-04 0.170D-05-0.850D-04-0.416D-03-0.189D-02 Coeff-Com: -0.233D-02 0.638D-03 0.200D-01 0.943D-01 0.243D+00 0.647D+00 Coeff: -0.178D-05 0.391D-04 0.170D-05-0.850D-04-0.416D-03-0.189D-02 Coeff: -0.233D-02 0.638D-03 0.200D-01 0.943D-01 0.243D+00 0.647D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.99D-09 MaxDP=3.03D-07 DE= 1.93D-10 OVMax= 5.54D-07 Error on total polarization charges = 0.01300 SCF Done: E(RB3LYP) = -3298.66517641 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0283 KE= 3.208030604797D+03 PE=-2.297158375777D+04 EE= 8.863377910709D+03 Leave Link 502 at Sun Jan 5 01:29:03 2025, MaxMem= 4026531840 cpu: 1962.5 elap: 86.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:29:03 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= 42778 NPrTT= 267116 LenC2= 26999 LenP2D= 83025. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 321 Leave Link 701 at Sun Jan 5 01:29:06 2025, MaxMem= 4026531840 cpu: 69.5 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:29:06 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:29:19 2025, MaxMem= 4026531840 cpu: 306.1 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.53889918D+00-1.03412143D+01-8.24322659D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000496695 -0.001668142 0.000992497 2 6 0.009561066 0.003165366 -0.004545663 3 6 0.005193559 -0.009499013 -0.007019526 4 8 0.016820187 -0.002348452 -0.038569410 5 6 -0.005058541 -0.004314178 0.001636343 6 16 0.000469339 -0.001886424 0.002842872 7 1 0.001208890 -0.001111814 0.000186378 8 1 -0.000744110 0.002136617 -0.000898684 9 1 0.001782941 0.000758592 0.000166288 10 1 -0.001202205 -0.000147376 0.002259274 11 7 -0.003281872 0.009267788 -0.010356867 12 6 -0.010029606 -0.004873632 0.006733985 13 6 0.013635579 -0.009355458 0.003742237 14 8 -0.005149284 0.004105886 0.005099773 15 6 -0.000274833 0.000755824 -0.003562155 16 16 0.002191829 0.001788581 0.001782504 17 1 -0.001975428 0.003089270 0.007928022 18 1 -0.000319271 0.002155640 -0.000469448 19 1 0.001508824 -0.000286962 -0.001133388 20 1 -0.002817644 0.001162740 -0.001508407 21 7 -0.001295850 -0.003844573 0.002692457 22 6 0.002213016 -0.000954963 -0.001441780 23 6 -0.004599561 -0.000074939 0.000656420 24 8 -0.001417014 0.000996632 -0.000598359 25 6 -0.001280471 0.001325840 -0.000497957 26 6 -0.000455954 -0.001625929 0.001087280 27 7 0.002601674 0.002404230 0.000745231 28 6 0.000886160 -0.001754508 -0.002862751 29 6 -0.003866292 -0.003422366 -0.001994062 30 7 0.000216581 0.002673843 0.003208564 31 1 0.000763250 -0.001173732 0.000341117 32 1 0.000141377 -0.001943325 0.000300759 33 1 -0.001603797 0.001846876 -0.000736005 34 1 0.001136411 -0.000648039 -0.000254459 35 1 0.001393220 0.002075083 -0.001829548 36 1 0.000710453 -0.000268998 -0.000113097 37 1 0.000453238 -0.000289272 0.000065452 38 7 -0.002525835 -0.000185342 0.005394909 39 6 -0.003516561 0.003026272 0.000719046 40 6 0.010262639 -0.008530681 -0.002055990 41 8 -0.005094229 0.002347506 -0.000591699 42 6 0.000338555 -0.001216994 -0.002647461 43 6 0.001825468 -0.000694477 0.002799460 44 7 0.000438400 -0.002068286 0.000630655 45 6 -0.002143501 0.001129230 -0.006085143 46 6 0.003041589 0.004645164 -0.000427502 47 7 -0.001024731 0.000689808 0.003623261 48 1 -0.000153571 0.001618580 0.000998244 49 1 0.001371551 0.002133217 0.000235232 50 1 -0.001041655 -0.000756543 -0.000188604 51 1 0.000737231 -0.000222342 0.001602508 52 1 -0.000718845 0.000891380 -0.000658867 53 1 -0.000502046 -0.000133264 -0.000567809 54 1 0.000541255 0.000088802 0.000450010 55 30 -0.003772710 0.000668695 -0.002852204 56 6 -0.001587474 0.003428560 0.000688043 57 8 -0.001667628 -0.000561004 -0.000857956 58 6 -0.000522545 -0.000362724 0.000540481 59 1 -0.000387576 0.000180782 -0.000570202 60 1 -0.000676455 0.000246605 0.000217387 61 1 -0.000366616 0.000293518 0.000050105 62 7 0.001152354 0.000931765 0.012354850 63 1 0.000383240 -0.002054752 -0.001867044 64 1 -0.000048099 -0.000441917 -0.002326519 65 6 0.000898110 0.004689226 0.009057399 66 8 -0.000979586 -0.000983804 -0.003223031 67 6 -0.002640624 0.000493806 -0.000726015 68 1 -0.000421281 -0.000957640 -0.000128195 69 1 0.001232330 0.000127135 -0.000624098 70 1 0.000727928 0.000182480 -0.000943180 71 7 -0.012534481 0.003513698 0.016539985 72 1 0.000044992 -0.002484184 0.006498394 73 1 -0.002016620 0.000506861 0.003354106 74 6 0.001719981 0.000764218 0.005494444 75 8 -0.001735903 -0.000082205 -0.001917903 76 6 -0.000006085 0.001013760 -0.001630205 77 1 -0.000044760 -0.000330131 -0.000155674 78 1 0.000735547 0.000497443 -0.000137437 79 1 -0.000006786 0.001046557 -0.000330766 80 7 0.000496646 0.001133190 -0.001932065 81 1 0.000198812 0.000353993 -0.000432949 82 1 0.000220917 -0.000201414 0.000946789 83 6 0.001739836 0.003612327 0.001031505 84 8 0.002736795 -0.004955024 -0.004088741 85 6 0.000106554 -0.000574550 0.000065651 86 1 0.000394337 -0.000652695 0.000574952 87 1 0.000528234 -0.000608419 0.000688996 88 1 -0.000030997 -0.000574431 -0.000930012 89 7 -0.002568365 0.001565497 -0.000459452 90 1 -0.001020805 0.000214916 0.000662325 91 1 -0.000129489 -0.000618885 0.000062101 ------------------------------------------------------------------- Cartesian Forces: Max 0.038569410 RMS 0.004080195 Leave Link 716 at Sun Jan 5 01:29:19 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.233033221 RMS 0.023271590 Search for a local minimum. Step number 88 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23272D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 87 86 88 85 ITU= 0 0 0 1 1 1 1 -1 -1 1 1 1 0 0 1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 ITU= 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 ITU= 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99709. Iteration 1 RMS(Cart)= 0.32359131 RMS(Int)= 0.01098676 Iteration 2 RMS(Cart)= 0.10688408 RMS(Int)= 0.00094176 Iteration 3 RMS(Cart)= 0.00315592 RMS(Int)= 0.00000221 Iteration 4 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000194 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 ITry= 1 IFail=0 DXMaxC= 2.39D+00 DCOld= 1.00D+10 DXMaxT= 4.29D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76710 -0.00248 -0.01170 0.00000 -0.01170 2.75539 R2 1.91283 -0.00041 -0.00130 0.00000 -0.00130 1.91154 R3 2.58709 -0.00590 -0.01146 0.00000 -0.01146 2.57564 R4 2.90457 -0.01956 -0.00982 0.00000 -0.00982 2.89475 R5 2.88334 0.03313 0.03561 0.00000 0.03561 2.91895 R6 2.06523 -0.00003 -0.00166 0.00000 -0.00166 2.06357 R7 2.36691 -0.03537 -0.01506 0.00000 -0.01506 2.35185 R8 2.53528 -0.00819 -0.00419 0.00000 -0.00419 2.53108 R9 3.50582 -0.00146 -0.00754 0.00000 -0.00754 3.49828 R10 2.06567 0.00004 0.00106 0.00000 0.00106 2.06673 R11 2.06127 0.00225 0.00479 0.00000 0.00479 2.06607 R12 4.42903 0.04113 -0.01050 0.00000 -0.01050 4.41853 R13 2.73379 0.00363 0.02914 0.00000 0.02914 2.76293 R14 1.92514 -0.00648 -0.00279 0.00000 -0.00279 1.92235 R15 2.56369 0.00320 0.00731 0.00000 0.00731 2.57100 R16 2.89328 0.02916 0.02433 0.00000 0.02433 2.91760 R17 2.91285 0.02164 0.00007 0.00000 0.00007 2.91292 R18 2.05788 0.00143 0.00295 0.00000 0.00295 2.06083 R19 2.32216 0.00756 0.00493 0.00000 0.00493 2.32708 R20 2.57188 -0.01537 -0.00687 0.00000 -0.00687 2.56501 R21 3.50620 -0.02554 -0.00842 0.00000 -0.00842 3.49778 R22 2.06898 0.00006 -0.00015 0.00000 -0.00015 2.06883 R23 2.06310 -0.00233 0.00076 0.00000 0.00076 2.06386 R24 4.40808 0.03420 -0.00015 0.00000 -0.00015 4.40793 R25 2.74611 0.00215 0.00283 0.00000 0.00283 2.74894 R26 1.91003 0.00106 0.00200 0.00000 0.00200 1.91203 R27 2.59262 -0.00231 -0.00482 0.00000 -0.00482 2.58779 R28 2.90544 0.00406 0.00605 0.00000 0.00605 2.91149 R29 2.93409 0.00342 0.00201 0.00000 0.00201 2.93610 R30 2.06791 -0.00028 0.00009 0.00000 0.00009 2.06800 R31 2.33730 0.00169 0.00033 0.00000 0.00033 2.33763 R32 2.54070 0.00071 -0.00040 0.00000 -0.00040 2.54029 R33 2.82721 -0.00038 -0.00380 0.00000 -0.00380 2.82341 R34 2.07772 -0.00191 -0.00399 0.00000 -0.00399 2.07373 R35 2.06709 0.00104 0.00241 0.00000 0.00241 2.06950 R36 2.61880 -0.00150 -0.00136 0.00000 -0.00136 2.61744 R37 2.58805 0.00344 0.00414 0.00000 0.00414 2.59220 R38 2.56228 -0.00543 -0.00989 0.00000 -0.00989 2.55238 R39 1.91906 -0.00285 -0.00612 0.00000 -0.00612 1.91294 R40 2.60282 0.00453 0.01015 0.00000 0.01015 2.61297 R41 2.04022 0.00044 0.00091 0.00000 0.00091 2.04113 R42 2.51101 -0.00223 -0.00598 0.00000 -0.00598 2.50503 R43 2.04087 -0.00035 -0.00049 0.00000 -0.00049 2.04038 R44 3.99045 -0.00069 0.01780 0.00000 0.01780 4.00825 R45 2.73513 0.00462 0.00897 0.00000 0.00897 2.74410 R46 1.92714 -0.00084 0.00202 0.00000 0.00202 1.92916 R47 2.59694 -0.00620 -0.00833 0.00000 -0.00833 2.58861 R48 2.90707 0.00371 0.01077 0.00000 0.01077 2.91784 R49 2.92306 -0.00027 0.00641 0.00000 0.00641 2.92947 R50 2.06815 0.00103 0.00127 0.00000 0.00127 2.06941 R51 2.32645 0.00161 0.00171 0.00000 0.00171 2.32815 R52 2.55092 0.00042 -0.00022 0.00000 -0.00022 2.55070 R53 2.81687 0.00168 0.00612 0.00000 0.00612 2.82298 R54 2.07085 0.00006 0.00019 0.00000 0.00019 2.07104 R55 2.07153 -0.00175 -0.00494 0.00000 -0.00494 2.06659 R56 2.61368 0.00356 0.00473 0.00000 0.00473 2.61841 R57 2.60325 -0.00809 -0.01221 0.00000 -0.01221 2.59104 R58 2.54657 0.00548 0.00838 0.00000 0.00838 2.55496 R59 1.90975 0.00123 0.00285 0.00000 0.00285 1.91260 R60 2.61055 -0.00128 0.00187 0.00000 0.00187 2.61242 R61 2.03928 -0.00037 -0.00016 0.00000 -0.00016 2.03912 R62 2.50615 -0.00038 0.00074 0.00000 0.00074 2.50689 R63 2.03988 0.00008 0.00012 0.00000 0.00012 2.04000 R64 4.05798 -0.00331 -0.04228 0.00000 -0.04228 4.01570 R65 2.32628 0.00110 0.00345 0.00000 0.00345 2.32973 R66 2.87301 -0.00144 -0.00319 0.00000 -0.00319 2.86982 R67 2.06725 0.00005 0.00008 0.00000 0.00008 2.06734 R68 2.06483 0.00035 0.00103 0.00000 0.00103 2.06586 R69 2.07074 -0.00028 -0.00098 0.00000 -0.00098 2.06975 R70 1.90433 0.00267 0.00467 0.00000 0.00467 1.90900 R71 1.91393 -0.00030 0.00018 0.00000 0.00018 1.91412 R72 2.33673 -0.00135 -0.00434 0.00000 -0.00434 2.33239 R73 2.87431 0.00051 -0.00040 0.00000 -0.00040 2.87391 R74 2.07084 -0.00092 -0.00193 0.00000 -0.00193 2.06892 R75 2.06367 0.00094 0.00266 0.00000 0.00266 2.06632 R76 2.06772 0.00049 0.00130 0.00000 0.00130 2.06903 R77 1.91693 -0.00541 0.00617 0.00000 0.00617 1.92310 R78 1.90896 0.00163 0.00296 0.00000 0.00296 1.91193 R79 2.32327 0.00159 0.00186 0.00000 0.00186 2.32512 R80 2.87005 -0.00217 -0.00485 0.00000 -0.00485 2.86520 R81 2.06562 0.00031 0.00038 0.00000 0.00038 2.06600 R82 2.06406 0.00067 0.00165 0.00000 0.00165 2.06571 R83 2.07173 -0.00060 -0.00120 0.00000 -0.00120 2.07053 R84 1.90971 -0.00021 0.00033 0.00000 0.00033 1.91003 R85 1.91316 -0.00096 -0.00165 0.00000 -0.00165 1.91151 R86 2.33225 -0.00486 -0.00310 0.00000 -0.00310 2.32915 R87 2.86680 0.00127 0.00242 0.00000 0.00242 2.86922 R88 2.07039 0.00036 0.00125 0.00000 0.00125 2.07164 R89 2.06363 0.00074 0.00046 0.00000 0.00046 2.06408 R90 2.06905 -0.00098 -0.00225 0.00000 -0.00225 2.06680 R91 1.90693 0.00038 0.00102 0.00000 0.00102 1.90794 R92 1.90920 0.00049 0.00100 0.00000 0.00100 1.91020 A1 2.03155 0.00314 0.01466 0.00000 0.01466 2.04621 A2 2.15193 -0.00340 -0.01280 0.00000 -0.01280 2.13913 A3 2.09784 0.00025 -0.00166 0.00000 -0.00166 2.09618 A4 1.84939 -0.01292 0.02074 0.00000 0.02074 1.87013 A5 1.96009 -0.01469 -0.02017 0.00000 -0.02017 1.93993 A6 1.85311 0.01305 0.01139 0.00000 0.01139 1.86451 A7 1.94710 0.05719 -0.00064 0.00000 -0.00064 1.94646 A8 1.95216 -0.02507 -0.01628 0.00000 -0.01628 1.93588 A9 1.90016 -0.02010 0.00508 0.00000 0.00508 1.90525 A10 2.07209 0.01835 0.02504 0.00000 0.02504 2.09713 A11 2.05124 -0.00963 -0.00565 0.00000 -0.00565 2.04560 A12 2.15913 -0.00901 -0.01914 0.00000 -0.01914 2.13999 A13 1.95168 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D148 -1.03317 0.00029 -0.00457 0.00000 -0.00457 -1.03774 D149 1.06715 -0.00040 0.00359 0.00000 0.00359 1.07074 D150 3.08704 -0.00062 -0.00194 0.00000 -0.00194 3.08510 D151 3.02599 0.00067 -0.00526 0.00000 -0.00526 3.02073 D152 -1.15688 -0.00002 0.00290 0.00000 0.00290 -1.15398 D153 0.86301 -0.00024 -0.00263 0.00000 -0.00263 0.86038 D154 1.02033 -0.00021 -0.00682 0.00000 -0.00682 1.01351 D155 3.12065 -0.00090 0.00134 0.00000 0.00134 3.12200 D156 -1.14264 -0.00112 -0.00419 0.00000 -0.00419 -1.14683 D157 0.00819 -0.00103 -0.01530 0.00000 -0.01530 -0.00711 D158 -3.13299 -0.00177 -0.03987 0.00000 -0.03987 3.11032 D159 3.07330 0.00284 0.07305 0.00000 0.07305 -3.13683 D160 -0.06788 0.00210 0.04848 0.00000 0.04848 -0.01940 D161 -1.43673 -0.00463 -0.00684 0.00000 -0.00684 -1.44357 D162 1.66733 -0.00451 -0.00231 0.00000 -0.00231 1.66501 D163 2.73433 -0.00119 -0.00984 0.00000 -0.00984 2.72449 D164 -0.44480 -0.00107 -0.00531 0.00000 -0.00531 -0.45011 D165 0.69178 -0.00176 -0.00993 0.00000 -0.00993 0.68185 D166 -2.48735 -0.00164 -0.00540 0.00000 -0.00540 -2.49275 D167 3.12226 0.00065 -0.00449 0.00000 -0.00449 3.11777 D168 -0.03016 -0.00022 -0.00711 0.00000 -0.00711 -0.03727 D169 0.00967 0.00072 -0.00766 0.00000 -0.00766 0.00201 D170 3.14044 -0.00015 -0.01028 0.00000 -0.01028 3.13016 D171 -3.13053 0.00022 0.01579 0.00000 0.01579 -3.11475 D172 0.00033 -0.00054 -0.00079 0.00000 -0.00079 -0.00045 D173 -0.02145 0.00050 0.02013 0.00000 0.02013 -0.00131 D174 3.10942 -0.00025 0.00356 0.00000 0.00356 3.11298 D175 0.00602 -0.00179 -0.00806 0.00000 -0.00806 -0.00204 D176 3.13441 -0.00030 0.00238 0.00000 0.00238 3.13679 D177 -3.12480 -0.00094 -0.00556 0.00000 -0.00556 -3.13036 D178 0.00359 0.00056 0.00488 0.00000 0.00488 0.00847 D179 0.02533 -0.00150 -0.02520 0.00000 -0.02520 0.00013 D180 -3.08098 -0.00105 -0.02839 0.00000 -0.02839 -3.10937 D181 -3.10633 -0.00079 -0.00977 0.00000 -0.00977 -3.11610 D182 0.07054 -0.00033 -0.01296 0.00000 -0.01296 0.05759 D183 -0.01912 0.00210 0.02029 0.00000 0.02029 0.00117 D184 3.08904 0.00124 0.02156 0.00000 0.02156 3.11060 D185 3.13608 0.00055 0.00952 0.00000 0.00952 -3.13758 D186 -0.03894 -0.00032 0.01079 0.00000 0.01079 -0.02816 D187 1.63378 -0.05163 -0.04253 0.00000 -0.04253 1.59125 D188 -2.47683 0.05125 0.11341 0.00000 0.11341 -2.36342 D189 -0.40218 -0.00859 0.00585 0.00000 0.00585 -0.39633 D190 -1.46660 -0.05088 -0.04518 0.00000 -0.04518 -1.51178 D191 0.70597 0.05200 0.11076 0.00000 0.11076 0.81673 D192 2.78062 -0.00783 0.00320 0.00000 0.00320 2.78382 D193 -2.24401 0.00002 -0.00686 0.00000 -0.00686 -2.25087 D194 -0.11636 -0.00012 -0.00956 0.00000 -0.00956 -0.12591 D195 2.00565 -0.00034 -0.01402 0.00000 -0.01402 1.99163 D196 0.89228 0.00038 0.00127 0.00000 0.00127 0.89355 D197 3.01994 0.00024 -0.00143 0.00000 -0.00143 3.01850 D198 -1.14124 0.00002 -0.00589 0.00000 -0.00589 -1.14713 D199 -2.09923 -0.00091 -0.03484 0.00000 -0.03484 -2.13407 D200 0.02284 -0.00154 -0.03535 0.00000 -0.03535 -0.01251 D201 2.14865 -0.00108 -0.03884 0.00000 -0.03884 2.10981 D202 0.98802 0.00130 0.02237 0.00000 0.02237 1.01039 D203 3.11009 0.00067 0.02186 0.00000 0.02186 3.13195 D204 -1.04728 0.00112 0.01837 0.00000 0.01837 -1.02891 D205 -2.35816 0.00066 0.01306 0.00000 0.01306 -2.34510 D206 -0.23462 0.00101 0.01687 0.00000 0.01687 -0.21775 D207 1.88587 0.00040 0.00716 0.00000 0.00716 1.89303 D208 0.81685 -0.00075 -0.01877 0.00000 -0.01877 0.79808 D209 2.94039 -0.00040 -0.01495 0.00000 -0.01495 2.92543 D210 -1.22231 -0.00101 -0.02467 0.00000 -0.02467 -1.24698 D211 -1.85984 0.00047 0.01225 0.00000 0.01225 -1.84759 D212 0.25592 0.00052 0.00837 0.00000 0.00837 0.26429 D213 2.38599 0.00028 0.01028 0.00000 0.01028 2.39627 D214 1.27334 -0.00037 -0.00752 0.00000 -0.00752 1.26582 D215 -2.89409 -0.00031 -0.01139 0.00000 -0.01139 -2.90548 D216 -0.76402 -0.00056 -0.00948 0.00000 -0.00948 -0.77350 Item Value Threshold Converged? Maximum Force 0.233033 0.000450 NO RMS Force 0.023272 0.000300 NO Maximum Displacement 2.386021 0.001800 NO RMS Displacement 0.419436 0.001200 NO Predicted change in Energy=-5.485164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:29:19 2025, MaxMem= 4026531840 cpu: 3.4 elap: 0.3 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.115800 4.915868 -0.716008 2 6 0 1.865809 5.002874 -1.461652 3 6 0 1.472208 6.482406 -1.512503 4 8 0 1.379967 7.141338 -0.460745 5 6 0 0.762930 4.145374 -0.802665 6 16 0 -0.778003 4.066086 -1.825514 7 1 0 3.209553 5.504964 0.100933 8 1 0 2.067967 4.618560 -2.463593 9 1 0 1.170700 3.138459 -0.676376 10 1 0 0.543369 4.547428 0.190051 11 7 0 -0.536077 9.030228 0.830239 12 6 0 -1.465417 8.075770 1.432749 13 6 0 -0.803312 7.295593 2.588886 14 8 0 -1.290790 7.294303 3.719730 15 6 0 -2.041834 7.174571 0.322949 16 16 0 -3.218369 5.880510 0.928899 17 1 0 0.178251 8.654956 0.210777 18 1 0 -2.260964 8.660433 1.895951 19 1 0 -2.559570 7.826427 -0.388084 20 1 0 -1.226471 6.686584 -0.215417 21 7 0 -2.802217 -3.500748 2.111416 22 6 0 -3.185404 -2.115542 1.886796 23 6 0 -3.992523 -1.920429 0.589017 24 8 0 -4.804610 -0.991142 0.504426 25 6 0 -1.905796 -1.234300 1.894481 26 6 0 -2.153619 0.231887 1.748990 27 7 0 -2.744262 1.016177 2.725974 28 6 0 -1.900428 1.094146 0.712626 29 6 0 -2.839349 2.281865 2.264150 30 7 0 -2.336941 2.364598 1.040234 31 1 0 -1.818648 -3.730048 2.172751 32 1 0 -3.858748 -1.798798 2.689206 33 1 0 -1.376204 -1.435370 2.834337 34 1 0 -1.246218 -1.551273 1.079745 35 1 0 -3.044670 0.708196 3.642282 36 1 0 -1.440180 0.885067 -0.241896 37 1 0 -3.261895 3.099427 2.828819 38 7 0 -7.369187 0.150287 -0.465142 39 6 0 -7.703479 0.348160 -1.864334 40 6 0 -8.518283 -0.801265 -2.496008 41 8 0 -8.787413 -0.784019 -3.698135 42 6 0 -6.441063 0.601518 -2.727621 43 6 0 -5.651447 1.799921 -2.312953 44 7 0 -5.943572 3.099986 -2.692940 45 6 0 -4.557128 1.912967 -1.494634 46 6 0 -5.046959 3.930929 -2.115368 47 7 0 -4.188027 3.240038 -1.377303 48 1 0 -6.510810 -0.353489 -0.238059 49 1 0 -8.354988 1.227492 -1.903419 50 1 0 -5.787693 -0.276135 -2.664922 51 1 0 -6.764816 0.682215 -3.769070 52 1 0 -6.692747 3.388287 -3.309363 53 1 0 -4.035078 1.126727 -0.971513 54 1 0 -5.047510 5.001769 -2.251980 55 30 0 -2.535674 4.009074 -0.284589 56 6 0 4.103417 4.034208 -1.040006 57 8 0 4.017404 3.269892 -2.003499 58 6 0 5.320672 4.050625 -0.132101 59 1 0 6.219661 4.140836 -0.748939 60 1 0 5.306953 4.860552 0.602014 61 1 0 5.380058 3.094736 0.399274 62 7 0 1.275768 7.022531 -2.722317 63 1 0 1.298529 6.465597 -3.564820 64 1 0 0.973421 7.986400 -2.796649 65 6 0 -0.593587 10.370831 1.054911 66 8 0 -1.427012 10.898905 1.796473 67 6 0 0.450605 11.195436 0.318332 68 1 0 1.038439 11.759173 1.049969 69 1 0 1.128435 10.594875 -0.294457 70 1 0 -0.058351 11.922639 -0.322688 71 7 0 0.332129 6.621012 2.275677 72 1 0 0.794983 6.715811 1.374335 73 1 0 0.839011 6.173587 3.028348 74 6 0 -3.730928 -4.421951 2.516562 75 8 0 -4.927133 -4.138804 2.569601 76 6 0 -3.192978 -5.789299 2.890492 77 1 0 -3.820665 -6.556746 2.429738 78 1 0 -2.154054 -5.942454 2.587001 79 1 0 -3.261475 -5.912241 3.977093 80 7 0 -3.710075 -2.758027 -0.423751 81 1 0 -3.107105 -3.557607 -0.286975 82 1 0 -4.223025 -2.682500 -1.292294 83 6 0 -7.977720 0.874970 0.525295 84 8 0 -8.920244 1.638539 0.306768 85 6 0 -7.434679 0.643795 1.924213 86 1 0 -8.153735 0.039082 2.489083 87 1 0 -6.468036 0.135223 1.924589 88 1 0 -7.346837 1.608446 2.432066 89 7 0 -8.909516 -1.782071 -1.655267 90 1 0 -8.670457 -1.755310 -0.674703 91 1 0 -9.469024 -2.546478 -2.007998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0682150 0.0270188 0.0236615 Leave Link 202 at Sun Jan 5 01:29:19 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7570.5518275633 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6779 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.45D-10 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 423 GePol: Fraction of low-weight points (<1% of avg) = 6.24% GePol: Cavity surface area = 864.976 Ang**2 GePol: Cavity volume = 972.871 Ang**3 Leave Link 301 at Sun Jan 5 01:29:19 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26986 LenP2D= 82750. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:29:20 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:29:20 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.001072 -0.001113 0.038571 Rot= 0.999996 0.001613 0.002409 0.000032 Ang= 0.33 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.025791 -0.020358 -0.140002 Rot= 0.999998 -0.001315 -0.001770 -0.000017 Ang= -0.25 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.91D-03 Max alpha theta= 8.585 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 01:29:21 2025, MaxMem= 4026531840 cpu: 25.8 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137864523. Iteration 1 A*A^-1 deviation from unit magnitude is 2.13D-14 for 647. Iteration 1 A*A^-1 deviation from orthogonality is 1.26D-14 for 2403 647. Iteration 1 A^-1*A deviation from unit magnitude is 1.34D-14 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 1.13D-14 for 3451 3450. E= -3298.68955423370 DIIS: error= 7.66D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68955423370 IErMin= 1 ErrMin= 7.66D-06 ErrMax= 7.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-08 BMatP= 6.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 86.005 Goal= None Shift= 0.000 RMSDP=6.31D-07 MaxDP=4.12D-05 OVMax= 5.76D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 6.31D-07 CP: 1.00D+00 E= -3298.68955427895 Delta-E= -0.000000045244 Rises=F Damp=F DIIS: error= 7.14D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68955427895 IErMin= 2 ErrMin= 7.14D-06 ErrMax= 7.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 6.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D+00 0.609D+00 Coeff: 0.391D+00 0.609D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=4.54D-05 DE=-4.52D-08 OVMax= 5.39D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.76D-07 CP: 1.00D+00 7.91D-01 E= -3298.68955429554 Delta-E= -0.000000016593 Rises=F Damp=F DIIS: error= 6.02D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68955429554 IErMin= 3 ErrMin= 6.02D-06 ErrMax= 6.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-01 0.408D+00 0.573D+00 Coeff: 0.190D-01 0.408D+00 0.573D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=2.74D-05 DE=-1.66D-08 OVMax= 3.52D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.32D-08 CP: 1.00D+00 8.88D-01 5.82D-01 E= -3298.68955430838 Delta-E= -0.000000012838 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68955430838 IErMin= 4 ErrMin= 1.90D-06 ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.902D-02 0.221D+00 0.349D+00 0.439D+00 Coeff: -0.902D-02 0.221D+00 0.349D+00 0.439D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=5.87D-06 DE=-1.28D-08 OVMax= 1.07D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 8.88D-01 6.35D-01 5.09D-01 E= -3298.68955430951 Delta-E= -0.000000001131 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68955430951 IErMin= 5 ErrMin= 3.21D-07 ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-02 0.814D-01 0.130D+00 0.228D+00 0.567D+00 Coeff: -0.549D-02 0.814D-01 0.130D+00 0.228D+00 0.567D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.01D-09 MaxDP=1.30D-06 DE=-1.13D-09 OVMax= 1.42D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.24D-09 CP: 1.00D+00 8.91D-01 6.28D-01 5.33D-01 7.33D-01 E= -3298.68955430962 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 4.67D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68955430962 IErMin= 6 ErrMin= 4.67D-08 ErrMax= 4.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-12 BMatP= 5.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.197D-01 0.311D-01 0.727D-01 0.266D+00 0.612D+00 Coeff: -0.173D-02 0.197D-01 0.311D-01 0.727D-01 0.266D+00 0.612D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.83D-09 MaxDP=3.58D-07 DE=-1.11D-10 OVMax= 4.22D-07 Error on total polarization charges = 0.01320 SCF Done: E(RB3LYP) = -3298.68955431 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0283 KE= 3.207779133828D+03 PE=-2.290986727169D+04 EE= 8.832846755984D+03 Leave Link 502 at Sun Jan 5 01:30:13 2025, MaxMem= 4026531840 cpu: 1137.5 elap: 51.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:30:13 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 26986 LenP2D= 82750. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 306 Leave Link 701 at Sun Jan 5 01:30:16 2025, MaxMem= 4026531840 cpu: 70.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:30:17 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:30:29 2025, MaxMem= 4026531840 cpu: 302.1 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.58777403D+00-9.10861659D+00-9.36186482D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000157840 -0.000047802 -0.000137741 2 6 -0.000331746 -0.000201914 0.000175281 3 6 0.000085630 0.000105260 -0.000175765 4 8 -0.000076128 0.000059858 0.000242457 5 6 0.000133240 0.000156679 0.000077776 6 16 0.000151105 0.000164281 -0.000336980 7 1 -0.000066940 -0.000031367 0.000013357 8 1 0.000024022 -0.000013884 -0.000029256 9 1 -0.000016819 -0.000021072 0.000069815 10 1 -0.000010040 -0.000029679 -0.000004849 11 7 -0.000165324 -0.000150322 -0.000047428 12 6 0.000271990 0.000317770 -0.000033098 13 6 -0.000130837 -0.000233815 0.000173025 14 8 0.000192279 0.000042542 -0.000119143 15 6 -0.000054513 -0.000185343 0.000143740 16 16 -0.000172340 -0.000159679 -0.000213733 17 1 0.000086181 -0.000040483 -0.000022147 18 1 0.000002398 0.000012975 -0.000043171 19 1 0.000012116 -0.000002074 -0.000055953 20 1 -0.000024380 0.000051319 0.000012577 21 7 0.000047908 -0.000052168 0.000017434 22 6 -0.000046735 0.000143363 -0.000027472 23 6 0.000126346 -0.000147349 0.000062731 24 8 -0.000254859 0.000157499 -0.000057494 25 6 0.000055708 -0.000070382 0.000048230 26 6 0.000153079 0.000038058 0.000047375 27 7 0.000026031 0.000090800 0.000007125 28 6 -0.000167290 0.000033561 0.000180179 29 6 -0.000087539 0.000270881 0.000110934 30 7 0.000196212 -0.000384738 -0.000310836 31 1 -0.000035384 0.000013429 -0.000069170 32 1 0.000045461 0.000026899 -0.000020552 33 1 -0.000029722 -0.000062476 -0.000026783 34 1 0.000035361 0.000024952 0.000025761 35 1 0.000004230 -0.000099985 -0.000021591 36 1 -0.000020145 -0.000006359 -0.000003095 37 1 -0.000022615 -0.000008980 -0.000028936 38 7 0.000048942 0.000015974 0.000047362 39 6 -0.000026549 0.000037918 0.000022973 40 6 -0.000040440 -0.000038299 0.000097626 41 8 0.000041315 0.000038197 -0.000033207 42 6 0.000033446 -0.000009697 -0.000031773 43 6 -0.000012243 0.000081366 -0.000172645 44 7 0.000020854 0.000025598 0.000069514 45 6 0.000089964 -0.000037945 0.000247875 46 6 -0.000096506 -0.000100092 -0.000078460 47 7 -0.000170106 0.000272622 0.000200370 48 1 -0.000134320 0.000005451 0.000015001 49 1 -0.000031670 -0.000052897 0.000020644 50 1 0.000002038 -0.000050225 -0.000016331 51 1 -0.000011208 -0.000012541 -0.000000348 52 1 0.000009836 -0.000005728 0.000026536 53 1 0.000057095 -0.000001181 -0.000003743 54 1 0.000010663 0.000004533 0.000002411 55 30 0.000021368 -0.000034051 -0.000034141 56 6 0.000016998 0.000050615 -0.000160484 57 8 0.000014897 -0.000020134 0.000131007 58 6 -0.000095095 0.000084844 0.000063293 59 1 -0.000004301 -0.000005016 0.000006376 60 1 0.000060229 -0.000019657 0.000027341 61 1 0.000019810 -0.000032265 -0.000028619 62 7 -0.000157959 -0.000031490 0.000026698 63 1 0.000034653 0.000031524 0.000045656 64 1 0.000068220 0.000010879 0.000000107 65 6 0.000094454 0.000054277 0.000230554 66 8 0.000010678 -0.000046203 -0.000085981 67 6 -0.000015438 -0.000076842 -0.000044724 68 1 -0.000027851 -0.000007065 0.000011619 69 1 -0.000004065 0.000006507 0.000008677 70 1 -0.000013091 0.000009827 -0.000008925 71 7 0.000193243 0.000322760 0.000002177 72 1 -0.000169961 -0.000135363 0.000011560 73 1 -0.000054721 -0.000143250 -0.000093643 74 6 -0.000063283 -0.000053798 -0.000091768 75 8 0.000001672 -0.000030841 0.000038452 76 6 0.000105651 0.000088329 -0.000004636 77 1 -0.000021996 0.000010140 0.000014827 78 1 0.000020209 -0.000048426 0.000009496 79 1 -0.000047154 0.000003315 -0.000000801 80 7 -0.000085434 -0.000097940 -0.000022545 81 1 0.000052423 0.000078336 0.000028719 82 1 0.000005435 0.000068048 -0.000028245 83 6 0.000270094 0.000209129 -0.000100207 84 8 -0.000068402 -0.000176551 0.000036846 85 6 0.000016411 -0.000177117 -0.000012051 86 1 -0.000034952 0.000042489 0.000048748 87 1 -0.000029522 0.000024290 -0.000039885 88 1 -0.000021041 0.000028420 -0.000028104 89 7 0.000018660 0.000059740 -0.000002013 90 1 -0.000013582 0.000009006 0.000015596 91 1 0.000017850 0.000010225 -0.000007384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384738 RMS 0.000102202 Leave Link 716 at Sun Jan 5 01:30:29 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 0.001850084 RMS 0.000176874 Search for a local minimum. Step number 89 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17687D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 87 86 89 85 ITU= 0 0 0 0 1 1 1 1 -1 -1 1 1 1 0 0 1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 ITU= 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 ITU= -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99597. Iteration 1 RMS(Cart)= 0.00122771 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 7.23D-03 DCOld= 1.00D+10 DXMaxT= 4.29D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75539 0.00006 -0.00003 0.00000 -0.00003 2.75536 R2 1.91154 -0.00001 -0.00000 0.00000 -0.00000 1.91153 R3 2.57564 -0.00005 -0.00003 0.00000 -0.00003 2.57561 R4 2.89475 0.00017 -0.00003 0.00000 -0.00003 2.89472 R5 2.91895 -0.00030 0.00010 0.00000 0.00010 2.91905 R6 2.06357 0.00004 -0.00000 0.00000 -0.00000 2.06356 R7 2.35185 0.00024 -0.00004 0.00000 -0.00004 2.35181 R8 2.53108 -0.00005 -0.00001 0.00000 -0.00001 2.53107 R9 3.49828 0.00010 -0.00002 0.00000 -0.00002 3.49826 R10 2.06673 0.00002 0.00000 0.00000 0.00000 2.06673 R11 2.06607 -0.00001 0.00001 0.00000 0.00001 2.06608 R12 4.41853 -0.00001 -0.00003 0.00000 -0.00003 4.41850 R13 2.76293 -0.00020 0.00008 0.00000 0.00008 2.76302 R14 1.92235 0.00009 -0.00001 0.00000 -0.00001 1.92234 R15 2.57100 -0.00004 0.00002 0.00000 0.00002 2.57102 R16 2.91760 0.00005 0.00007 0.00000 0.00007 2.91767 R17 2.91292 -0.00002 0.00000 0.00000 0.00000 2.91292 R18 2.06083 -0.00001 0.00001 0.00000 0.00001 2.06083 R19 2.32708 -0.00019 0.00001 0.00000 0.00001 2.32710 R20 2.56501 -0.00004 -0.00002 0.00000 -0.00002 2.56499 R21 3.49778 -0.00002 -0.00002 0.00000 -0.00002 3.49776 R22 2.06883 0.00003 -0.00000 0.00000 -0.00000 2.06883 R23 2.06386 -0.00005 0.00000 0.00000 0.00000 2.06386 R24 4.40793 -0.00039 -0.00000 0.00000 -0.00000 4.40792 R25 2.74894 0.00005 0.00001 0.00000 0.00001 2.74895 R26 1.91203 -0.00004 0.00001 0.00000 0.00001 1.91204 R27 2.58779 0.00002 -0.00001 0.00000 -0.00001 2.58778 R28 2.91149 0.00009 0.00002 0.00000 0.00002 2.91151 R29 2.93610 0.00002 0.00001 0.00000 0.00001 2.93611 R30 2.06800 -0.00003 0.00000 0.00000 0.00000 2.06800 R31 2.33763 0.00029 0.00000 0.00000 0.00000 2.33763 R32 2.54029 -0.00002 -0.00000 0.00000 -0.00000 2.54029 R33 2.82341 -0.00008 -0.00001 0.00000 -0.00001 2.82340 R34 2.07373 -0.00002 -0.00001 0.00000 -0.00001 2.07372 R35 2.06950 -0.00001 0.00001 0.00000 0.00001 2.06950 R36 2.61744 -0.00001 -0.00000 0.00000 -0.00000 2.61743 R37 2.59220 -0.00011 0.00001 0.00000 0.00001 2.59221 R38 2.55238 0.00004 -0.00003 0.00000 -0.00003 2.55235 R39 1.91294 0.00001 -0.00002 0.00000 -0.00002 1.91292 R40 2.61297 -0.00023 0.00003 0.00000 0.00003 2.61300 R41 2.04113 -0.00001 0.00000 0.00000 0.00000 2.04113 R42 2.50503 0.00011 -0.00002 0.00000 -0.00002 2.50501 R43 2.04038 -0.00001 -0.00000 0.00000 -0.00000 2.04038 R44 4.00825 -0.00004 0.00005 0.00000 0.00005 4.00830 R45 2.74410 -0.00003 0.00003 0.00000 0.00003 2.74413 R46 1.92916 -0.00011 0.00001 0.00000 0.00001 1.92916 R47 2.58861 -0.00016 -0.00002 0.00000 -0.00002 2.58859 R48 2.91784 -0.00009 0.00003 0.00000 0.00003 2.91787 R49 2.92947 0.00000 0.00002 0.00000 0.00002 2.92949 R50 2.06941 -0.00003 0.00000 0.00000 0.00000 2.06942 R51 2.32815 0.00003 0.00000 0.00000 0.00000 2.32816 R52 2.55070 -0.00006 -0.00000 0.00000 -0.00000 2.55070 R53 2.82298 0.00003 0.00002 0.00000 0.00002 2.82300 R54 2.07104 0.00004 0.00000 0.00000 0.00000 2.07104 R55 2.06659 0.00000 -0.00001 0.00000 -0.00001 2.06657 R56 2.61841 0.00003 0.00001 0.00000 0.00001 2.61842 R57 2.59104 -0.00001 -0.00004 0.00000 -0.00004 2.59100 R58 2.55496 0.00002 0.00002 0.00000 0.00002 2.55498 R59 1.91260 -0.00003 0.00001 0.00000 0.00001 1.91261 R60 2.61242 -0.00009 0.00001 0.00000 0.00001 2.61242 R61 2.03912 0.00003 -0.00000 0.00000 -0.00000 2.03912 R62 2.50689 0.00001 0.00000 0.00000 0.00000 2.50689 R63 2.04000 0.00000 0.00000 0.00000 0.00000 2.04000 R64 4.01570 -0.00018 -0.00012 0.00000 -0.00012 4.01558 R65 2.32973 -0.00009 0.00001 0.00000 0.00001 2.32974 R66 2.86982 0.00004 -0.00001 0.00000 -0.00001 2.86981 R67 2.06734 -0.00001 0.00000 0.00000 0.00000 2.06734 R68 2.06586 0.00001 0.00000 0.00000 0.00000 2.06586 R69 2.06975 0.00002 -0.00000 0.00000 -0.00000 2.06975 R70 1.90900 -0.00005 0.00001 0.00000 0.00001 1.90902 R71 1.91412 -0.00001 0.00000 0.00000 0.00000 1.91412 R72 2.33239 -0.00008 -0.00001 0.00000 -0.00001 2.33238 R73 2.87391 -0.00006 -0.00000 0.00000 -0.00000 2.87391 R74 2.06892 -0.00001 -0.00001 0.00000 -0.00001 2.06891 R75 2.06632 -0.00001 0.00001 0.00000 0.00001 2.06633 R76 2.06903 0.00002 0.00000 0.00000 0.00000 2.06903 R77 1.92310 -0.00010 0.00002 0.00000 0.00002 1.92312 R78 1.91193 -0.00004 0.00001 0.00000 0.00001 1.91193 R79 2.32512 -0.00001 0.00001 0.00000 0.00001 2.32513 R80 2.86520 -0.00002 -0.00001 0.00000 -0.00001 2.86518 R81 2.06600 -0.00000 0.00000 0.00000 0.00000 2.06600 R82 2.06571 0.00002 0.00000 0.00000 0.00000 2.06571 R83 2.07053 0.00001 -0.00000 0.00000 -0.00000 2.07053 R84 1.91003 -0.00002 0.00000 0.00000 0.00000 1.91004 R85 1.91151 0.00002 -0.00000 0.00000 -0.00000 1.91151 R86 2.32915 -0.00006 -0.00001 0.00000 -0.00001 2.32914 R87 2.86922 -0.00005 0.00001 0.00000 0.00001 2.86922 R88 2.07164 0.00002 0.00000 0.00000 0.00000 2.07165 R89 2.06408 -0.00004 0.00000 0.00000 0.00000 2.06408 R90 2.06680 0.00001 -0.00001 0.00000 -0.00001 2.06679 R91 1.90794 0.00001 0.00000 0.00000 0.00000 1.90795 R92 1.91020 -0.00001 0.00000 0.00000 0.00000 1.91020 A1 2.04621 -0.00020 0.00004 0.00000 0.00004 2.04625 A2 2.13913 0.00030 -0.00004 0.00000 -0.00004 2.13909 A3 2.09618 -0.00011 -0.00000 0.00000 -0.00000 2.09617 A4 1.87013 -0.00007 0.00006 0.00000 0.00006 1.87019 A5 1.93993 0.00007 -0.00006 0.00000 -0.00006 1.93987 A6 1.86451 -0.00001 0.00003 0.00000 0.00003 1.86454 A7 1.94646 -0.00015 -0.00000 0.00000 -0.00000 1.94646 A8 1.93588 0.00010 -0.00005 0.00000 -0.00005 1.93584 A9 1.90525 0.00006 0.00001 0.00000 0.00001 1.90526 A10 2.09713 -0.00013 0.00007 0.00000 0.00007 2.09720 A11 2.04560 0.00011 -0.00002 0.00000 -0.00002 2.04558 A12 2.13999 0.00001 -0.00006 0.00000 -0.00006 2.13994 A13 1.96317 0.00019 0.00003 0.00000 0.00003 1.96320 A14 1.86937 0.00020 -0.00007 0.00000 -0.00007 1.86930 A15 1.90351 -0.00023 0.00001 0.00000 0.00001 1.90352 A16 1.91211 -0.00008 0.00004 0.00000 0.00004 1.91215 A17 1.92866 -0.00005 -0.00001 0.00000 -0.00001 1.92865 A18 1.88451 -0.00002 -0.00000 0.00000 -0.00000 1.88451 A19 1.83656 -0.00177 0.00013 0.00000 0.00013 1.83668 A20 2.04481 0.00001 -0.00001 0.00000 -0.00001 2.04480 A21 2.15117 -0.00002 -0.00001 0.00000 -0.00001 2.15115 A22 2.08719 0.00001 0.00002 0.00000 0.00002 2.08721 A23 1.94537 0.00006 0.00000 0.00000 0.00000 1.94537 A24 1.89933 -0.00009 -0.00006 0.00000 -0.00006 1.89928 A25 1.86370 -0.00000 -0.00006 0.00000 -0.00006 1.86365 A26 1.98676 -0.00020 0.00011 0.00000 0.00011 1.98686 A27 1.83972 0.00010 -0.00002 0.00000 -0.00002 1.83970 A28 1.92458 0.00015 0.00001 0.00000 0.00001 1.92459 A29 2.11580 0.00026 -0.00006 0.00000 -0.00006 2.11574 A30 2.02314 -0.00036 0.00007 0.00000 0.00007 2.02321 A31 2.14424 0.00009 -0.00001 0.00000 -0.00001 2.14423 A32 1.99406 0.00072 -0.00012 0.00000 -0.00012 1.99394 A33 1.87165 0.00013 -0.00000 0.00000 -0.00000 1.87165 A34 1.91448 -0.00048 0.00005 0.00000 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0.00201 0.00006 -0.00002 0.00000 -0.00002 0.00199 D170 3.13016 0.00002 -0.00003 0.00000 -0.00003 3.13013 D171 -3.11475 -0.00003 0.00005 0.00000 0.00005 -3.11470 D172 -0.00045 0.00002 -0.00000 0.00000 -0.00000 -0.00046 D173 -0.00131 -0.00005 0.00006 0.00000 0.00006 -0.00126 D174 3.11298 0.00000 0.00001 0.00000 0.00001 3.11299 D175 -0.00204 -0.00005 -0.00002 0.00000 -0.00002 -0.00206 D176 3.13679 -0.00004 0.00001 0.00000 0.00001 3.13680 D177 -3.13036 -0.00001 -0.00002 0.00000 -0.00002 -3.13037 D178 0.00847 0.00000 0.00001 0.00000 0.00001 0.00849 D179 0.00013 0.00002 -0.00007 0.00000 -0.00007 0.00006 D180 -3.10937 0.00003 -0.00008 0.00000 -0.00008 -3.10945 D181 -3.11610 -0.00003 -0.00003 0.00000 -0.00003 -3.11613 D182 0.05759 -0.00002 -0.00004 0.00000 -0.00004 0.05755 D183 0.00117 0.00002 0.00006 0.00000 0.00006 0.00123 D184 3.11060 -0.00002 0.00006 0.00000 0.00006 3.11066 D185 -3.13758 0.00001 0.00003 0.00000 0.00003 -3.13755 D186 -0.02816 -0.00003 0.00003 0.00000 0.00003 -0.02813 D187 1.59125 0.00013 -0.00012 0.00000 -0.00012 1.59113 D188 -2.36342 -0.00015 0.00033 0.00000 0.00033 -2.36309 D189 -0.39633 -0.00018 0.00002 0.00000 0.00002 -0.39631 D190 -1.51178 0.00016 -0.00013 0.00000 -0.00013 -1.51192 D191 0.81673 -0.00012 0.00032 0.00000 0.00032 0.81706 D192 2.78382 -0.00016 0.00001 0.00000 0.00001 2.78383 D193 -2.25087 -0.00003 -0.00002 0.00000 -0.00002 -2.25089 D194 -0.12591 -0.00002 -0.00003 0.00000 -0.00003 -0.12594 D195 1.99163 0.00001 -0.00004 0.00000 -0.00004 1.99159 D196 0.89355 0.00002 0.00000 0.00000 0.00000 0.89355 D197 3.01850 0.00003 -0.00000 0.00000 -0.00000 3.01850 D198 -1.14713 0.00006 -0.00002 0.00000 -0.00002 -1.14715 D199 -2.13407 -0.00004 -0.00010 0.00000 -0.00010 -2.13418 D200 -0.01251 -0.00004 -0.00010 0.00000 -0.00010 -0.01262 D201 2.10981 -0.00003 -0.00011 0.00000 -0.00011 2.10970 D202 1.01039 0.00002 0.00007 0.00000 0.00007 1.01045 D203 3.13195 0.00003 0.00006 0.00000 0.00006 3.13202 D204 -1.02891 0.00003 0.00005 0.00000 0.00005 -1.02886 D205 -2.34510 -0.00005 0.00004 0.00000 0.00004 -2.34506 D206 -0.21775 -0.00002 0.00005 0.00000 0.00005 -0.21770 D207 1.89303 0.00001 0.00002 0.00000 0.00002 1.89305 D208 0.79808 -0.00000 -0.00005 0.00000 -0.00005 0.79803 D209 2.92543 0.00003 -0.00004 0.00000 -0.00004 2.92539 D210 -1.24698 0.00006 -0.00007 0.00000 -0.00007 -1.24705 D211 -1.84759 -0.00000 0.00004 0.00000 0.00004 -1.84755 D212 0.26429 0.00006 0.00002 0.00000 0.00002 0.26432 D213 2.39627 0.00003 0.00003 0.00000 0.00003 2.39630 D214 1.26582 -0.00009 -0.00002 0.00000 -0.00002 1.26580 D215 -2.90548 -0.00003 -0.00003 0.00000 -0.00003 -2.90552 D216 -0.77350 -0.00006 -0.00003 0.00000 -0.00003 -0.77353 Item Value Threshold Converged? Maximum Force 0.001850 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.007229 0.001800 NO RMS Displacement 0.001228 0.001200 NO Predicted change in Energy=-1.056450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:30:29 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.115744 4.915578 -0.716926 2 6 0 1.865859 5.002771 -1.462690 3 6 0 1.472425 6.482329 -1.513648 4 8 0 1.380083 7.141368 -0.461993 5 6 0 0.762796 4.145397 -0.803720 6 16 0 -0.778143 4.066325 -1.826555 7 1 0 3.209539 5.504642 0.100031 8 1 0 2.068026 4.618427 -2.464614 9 1 0 1.170483 3.138444 -0.677452 10 1 0 0.543277 4.547456 0.189012 11 7 0 -0.536075 9.030066 0.831936 12 6 0 -1.465419 8.075095 1.433735 13 6 0 -0.803244 7.293946 2.589227 14 8 0 -1.290702 7.291806 3.720086 15 6 0 -2.041966 7.174941 0.323155 16 16 0 -3.218644 5.880600 0.928190 17 1 0 0.178137 8.655302 0.212039 18 1 0 -2.260885 8.659442 1.897486 19 1 0 -2.559628 7.827487 -0.387297 20 1 0 -1.226706 6.687312 -0.215696 21 7 0 -2.802148 -3.500033 2.112415 22 6 0 -3.185462 -2.114949 1.887229 23 6 0 -3.992871 -1.920365 0.589540 24 8 0 -4.804951 -0.991090 0.504752 25 6 0 -1.905913 -1.233610 1.894284 26 6 0 -2.153814 0.232511 1.748312 27 7 0 -2.744364 1.017056 2.725145 28 6 0 -1.900730 1.094502 0.711692 29 6 0 -2.839582 2.282593 2.262980 30 7 0 -2.337253 2.365040 1.039023 31 1 0 -1.818553 -3.729255 2.173674 32 1 0 -3.858655 -1.797937 2.689659 33 1 0 -1.376161 -1.434242 2.834136 34 1 0 -1.246445 -1.550887 1.079573 35 1 0 -3.044645 0.709340 3.641573 36 1 0 -1.440507 0.885192 -0.242793 37 1 0 -3.262068 3.100301 2.827482 38 7 0 -7.368843 0.150152 -0.465515 39 6 0 -7.703238 0.347730 -1.864738 40 6 0 -8.517866 -0.801972 -2.496176 41 8 0 -8.787168 -0.784933 -3.698270 42 6 0 -6.440941 0.601177 -2.728189 43 6 0 -5.651505 1.799816 -2.313823 44 7 0 -5.943834 3.099785 -2.694007 45 6 0 -4.557148 1.913162 -1.495627 46 6 0 -5.047297 3.930964 -2.116627 47 7 0 -4.188245 3.240306 -1.378480 48 1 0 -6.510377 -0.353435 -0.238340 49 1 0 -8.354887 1.226955 -1.903936 50 1 0 -5.787411 -0.276350 -2.665399 51 1 0 -6.764810 0.681625 -3.769613 52 1 0 -6.693083 3.387894 -3.310438 53 1 0 -4.034950 1.127074 -0.972426 54 1 0 -5.048003 5.001782 -2.253406 55 30 0 -2.535995 4.009507 -0.285853 56 6 0 4.103226 4.033774 -1.040864 57 8 0 4.017146 3.269484 -2.004378 58 6 0 5.320397 4.049973 -0.132850 59 1 0 6.219454 4.140034 -0.749610 60 1 0 5.306731 4.859911 0.601257 61 1 0 5.379563 3.094082 0.398541 62 7 0 1.276194 7.022404 -2.723511 63 1 0 1.299063 6.465424 -3.565990 64 1 0 0.973880 7.986278 -2.797919 65 6 0 -0.593589 10.370496 1.057699 66 8 0 -1.427007 10.897951 1.799698 67 6 0 0.450455 11.195701 0.321583 68 1 0 1.038342 11.758946 1.053553 69 1 0 1.128247 10.595621 -0.291725 70 1 0 -0.058614 11.923333 -0.318862 71 7 0 0.332182 6.619601 2.275502 72 1 0 0.795075 6.715055 1.374238 73 1 0 0.839030 6.171611 3.027866 74 6 0 -3.730711 -4.421094 2.518197 75 8 0 -4.926939 -4.138040 2.571285 76 6 0 -3.192542 -5.788209 2.892634 77 1 0 -3.820226 -6.555948 2.432362 78 1 0 -2.153656 -5.941362 2.589003 79 1 0 -3.260798 -5.910646 3.979305 80 7 0 -3.710602 -2.758319 -0.422983 81 1 0 -3.107587 -3.557838 -0.286048 82 1 0 -4.223738 -2.683124 -1.291443 83 6 0 -7.977466 0.874936 0.524777 84 8 0 -8.920126 1.638273 0.306056 85 6 0 -7.434399 0.644112 1.923747 86 1 0 -8.153352 0.039381 2.488733 87 1 0 -6.467674 0.135694 1.924235 88 1 0 -7.346724 1.608874 2.431409 89 7 0 -8.909009 -1.782626 -1.655217 90 1 0 -8.669970 -1.755619 -0.674653 91 1 0 -9.468482 -2.547145 -2.007766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0682066 0.0270188 0.0236638 Leave Link 202 at Sun Jan 5 01:30:30 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7570.5097796359 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6782 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.12D-10 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 426 GePol: Fraction of low-weight points (<1% of avg) = 6.28% GePol: Cavity surface area = 864.978 Ang**2 GePol: Cavity volume = 972.868 Ang**3 Leave Link 301 at Sun Jan 5 01:30:30 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26985 LenP2D= 82750. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:30:31 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:30:31 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.000997 -0.001176 0.038161 Rot= 0.999996 0.001609 0.002403 0.000032 Ang= 0.33 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000075 -0.000062 -0.000410 Rot= 1.000000 -0.000004 -0.000005 -0.000000 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.03D-03 Max alpha theta= 0.025 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 01:30:32 2025, MaxMem= 4026531840 cpu: 25.9 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137986572. Iteration 1 A*A^-1 deviation from unit magnitude is 2.18D-14 for 647. Iteration 1 A*A^-1 deviation from orthogonality is 1.35D-14 for 3115 647. Iteration 1 A^-1*A deviation from unit magnitude is 1.67D-14 for 647. Iteration 1 A^-1*A deviation from orthogonality is 8.92D-15 for 2403 647. E= -3298.68955412573 DIIS: error= 1.15D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68955412573 IErMin= 1 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 86.027 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=2.44D-05 OVMax= 2.57D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 1.00D+00 E= -3298.68955412885 Delta-E= -0.000000003116 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68955412885 IErMin= 2 ErrMin= 1.00D-06 ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D+00 0.597D+00 Coeff: 0.403D+00 0.597D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.35D-08 MaxDP=1.29D-05 DE=-3.12D-09 OVMax= 1.24D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.37D-08 CP: 1.00D+00 8.40D-01 E= -3298.68955412957 Delta-E= -0.000000000728 Rises=F Damp=F DIIS: error= 7.10D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68955412957 IErMin= 3 ErrMin= 7.10D-07 ErrMax= 7.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D+00 0.409D+00 0.469D+00 Coeff: 0.122D+00 0.409D+00 0.469D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=3.40D-06 DE=-7.28D-10 OVMax= 5.65D-06 Cycle 4 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 1.00D+00 8.69D-01 7.89D-01 E= -3298.68955412993 Delta-E= -0.000000000355 Rises=F Damp=F DIIS: error= 7.68D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68955412993 IErMin= 4 ErrMin= 7.68D-08 ErrMax= 7.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 7.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.774D-02 0.110D+00 0.173D+00 0.709D+00 Coeff: 0.774D-02 0.110D+00 0.173D+00 0.709D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.10D-09 MaxDP=8.22D-07 DE=-3.55D-10 OVMax= 9.68D-07 Error on total polarization charges = 0.01320 SCF Done: E(RB3LYP) = -3298.68955413 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0283 KE= 3.207778805642D+03 PE=-2.290978394653D+04 EE= 8.832805807118D+03 Leave Link 502 at Sun Jan 5 01:31:13 2025, MaxMem= 4026531840 cpu: 878.5 elap: 41.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:31:13 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 26985 LenP2D= 82750. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 306 Leave Link 701 at Sun Jan 5 01:31:16 2025, MaxMem= 4026531840 cpu: 70.6 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:31:16 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:31:29 2025, MaxMem= 4026531840 cpu: 301.9 elap: 12.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.58797196D+00-9.10475835D+00-9.36007086D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000156734 -0.000042032 -0.000140956 2 6 -0.000360739 -0.000210024 0.000186587 3 6 0.000078977 0.000119161 -0.000157143 4 8 -0.000091877 0.000060140 0.000299966 5 6 0.000147881 0.000168473 0.000073729 6 16 0.000150664 0.000168753 -0.000348937 7 1 -0.000070253 -0.000028161 0.000012722 8 1 0.000025739 -0.000020325 -0.000026427 9 1 -0.000022106 -0.000023081 0.000069607 10 1 -0.000006141 -0.000029137 -0.000011212 11 7 -0.000163193 -0.000178910 -0.000031424 12 6 0.000299608 0.000333894 -0.000047650 13 6 -0.000161598 -0.000212931 0.000173931 14 8 0.000204501 0.000035836 -0.000134362 15 6 -0.000053802 -0.000190130 0.000155382 16 16 -0.000183096 -0.000158398 -0.000224335 17 1 0.000084139 -0.000036297 -0.000025817 18 1 0.000004056 0.000007686 -0.000044347 19 1 0.000008161 -0.000002251 -0.000053235 20 1 -0.000017995 0.000046670 0.000016357 21 7 0.000050695 -0.000042888 0.000007453 22 6 -0.000053175 0.000147071 -0.000022918 23 6 0.000141166 -0.000148459 0.000060235 24 8 -0.000246639 0.000152008 -0.000053131 25 6 0.000059271 -0.000074062 0.000050596 26 6 0.000154445 0.000042826 0.000043476 27 7 0.000018367 0.000083389 0.000006161 28 6 -0.000169823 0.000039313 0.000188794 29 6 -0.000077186 0.000282459 0.000115876 30 7 0.000196030 -0.000394082 -0.000320270 31 1 -0.000037972 0.000015434 -0.000070127 32 1 0.000045112 0.000032698 -0.000020986 33 1 -0.000025035 -0.000066953 -0.000024248 34 1 0.000032688 0.000027021 0.000026441 35 1 0.000000539 -0.000106293 -0.000017189 36 1 -0.000022220 -0.000005694 -0.000002633 37 1 -0.000023994 -0.000008183 -0.000029496 38 7 0.000055767 0.000016980 0.000030139 39 6 -0.000016072 0.000030267 0.000021020 40 6 -0.000071267 -0.000014606 0.000103711 41 8 0.000056108 0.000032235 -0.000032894 42 6 0.000032735 -0.000005484 -0.000024517 43 6 -0.000017802 0.000082670 -0.000181328 44 7 0.000019438 0.000031412 0.000067304 45 6 0.000098268 -0.000039261 0.000266014 46 6 -0.000104517 -0.000113255 -0.000076087 47 7 -0.000168458 0.000271158 0.000189586 48 1 -0.000136222 0.000000518 0.000013318 49 1 -0.000035618 -0.000059352 0.000020142 50 1 0.000004712 -0.000048182 -0.000016055 51 1 -0.000013724 -0.000012656 -0.000005152 52 1 0.000012184 -0.000007915 0.000028952 53 1 0.000057550 -0.000000184 -0.000003864 54 1 0.000009191 0.000004139 0.000001483 55 30 0.000033316 -0.000039459 -0.000022817 56 6 0.000021765 0.000039968 -0.000163261 57 8 0.000019836 -0.000018668 0.000134211 58 6 -0.000093763 0.000086108 0.000061916 59 1 -0.000003291 -0.000005596 0.000008079 60 1 0.000062266 -0.000020552 0.000026891 61 1 0.000020874 -0.000033272 -0.000028806 62 7 -0.000159374 -0.000034325 -0.000008998 63 1 0.000032896 0.000038000 0.000049633 64 1 0.000069499 0.000009023 0.000000874 65 6 0.000088757 0.000053479 0.000204042 66 8 0.000016156 -0.000047772 -0.000078050 67 6 -0.000010261 -0.000077445 -0.000042282 68 1 -0.000026017 -0.000005366 0.000012021 69 1 -0.000005297 0.000008477 0.000011324 70 1 -0.000014763 0.000008218 -0.000006634 71 7 0.000210435 0.000320530 -0.000018981 72 1 -0.000178351 -0.000135164 0.000014829 73 1 -0.000051013 -0.000143018 -0.000100842 74 6 -0.000069409 -0.000059538 -0.000106980 75 8 0.000006740 -0.000029500 0.000043603 76 6 0.000106638 0.000086704 -0.000000252 77 1 -0.000022049 0.000011252 0.000015153 78 1 0.000018406 -0.000049638 0.000010214 79 1 -0.000047079 0.000000558 0.000000705 80 7 -0.000086940 -0.000100486 -0.000016611 81 1 0.000052156 0.000077948 0.000030468 82 1 0.000005086 0.000068633 -0.000031347 83 6 0.000266641 0.000199111 -0.000101826 84 8 -0.000077758 -0.000162372 0.000047827 85 6 0.000016160 -0.000175451 -0.000012032 86 1 -0.000036369 0.000044313 0.000047114 87 1 -0.000032412 0.000026202 -0.000041505 88 1 -0.000021438 0.000030624 -0.000025625 89 7 0.000026111 0.000055133 -0.000000251 90 1 -0.000010597 0.000008335 0.000013682 91 1 0.000018241 0.000011983 -0.000007729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394082 RMS 0.000105131 Leave Link 716 at Sun Jan 5 01:31:29 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 0.002121329 RMS 0.000197620 Search for a local minimum. Step number 90 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19762D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 87 86 89 90 ITU= 0 0 0 0 0 1 1 1 1 -1 -1 1 1 1 0 0 1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 ITU= -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 ITU= 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00001 0.00014 0.00095 0.00175 0.00237 Eigenvalues --- 0.00320 0.00373 0.00430 0.00446 0.00464 Eigenvalues --- 0.00510 0.00548 0.00556 0.00641 0.00660 Eigenvalues --- 0.00710 0.00791 0.00846 0.00953 0.00994 Eigenvalues --- 0.01027 0.01191 0.01320 0.01346 0.01363 Eigenvalues --- 0.01426 0.01471 0.01486 0.01527 0.01581 Eigenvalues --- 0.01830 0.01864 0.01947 0.02049 0.02084 Eigenvalues --- 0.02105 0.02131 0.02181 0.02206 0.02258 Eigenvalues --- 0.02305 0.02336 0.02382 0.02407 0.02411 Eigenvalues --- 0.02476 0.02500 0.02526 0.02544 0.02571 Eigenvalues --- 0.02713 0.02789 0.03006 0.03166 0.03258 Eigenvalues --- 0.03472 0.03557 0.03777 0.03862 0.03897 Eigenvalues --- 0.04152 0.04230 0.04274 0.04653 0.04807 Eigenvalues --- 0.04900 0.04951 0.05253 0.05357 0.05407 Eigenvalues --- 0.05453 0.05628 0.05912 0.05944 0.06106 Eigenvalues --- 0.06140 0.06313 0.06424 0.06629 0.06760 Eigenvalues --- 0.06878 0.06947 0.06978 0.07012 0.07421 Eigenvalues --- 0.07563 0.07574 0.07585 0.07620 0.07973 Eigenvalues --- 0.08174 0.09565 0.09667 0.09815 0.10432 Eigenvalues --- 0.10929 0.11497 0.11651 0.11831 0.12743 Eigenvalues --- 0.12996 0.13186 0.13674 0.14003 0.14505 Eigenvalues --- 0.14804 0.15101 0.15392 0.15672 0.15844 Eigenvalues --- 0.15875 0.15923 0.15927 0.15944 0.15966 Eigenvalues --- 0.15972 0.15985 0.15987 0.15995 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16014 Eigenvalues --- 0.16025 0.16037 0.16051 0.16081 0.16096 Eigenvalues --- 0.16120 0.16164 0.16249 0.16317 0.16606 Eigenvalues --- 0.16796 0.17225 0.17517 0.18001 0.18057 Eigenvalues --- 0.18508 0.19363 0.19796 0.20049 0.20892 Eigenvalues --- 0.21418 0.21977 0.22072 0.22392 0.22524 Eigenvalues --- 0.22791 0.23065 0.23326 0.23501 0.23572 Eigenvalues --- 0.23822 0.23892 0.24235 0.24715 0.24831 Eigenvalues --- 0.24954 0.25034 0.25045 0.25147 0.25251 Eigenvalues --- 0.25258 0.25457 0.25475 0.25606 0.25872 Eigenvalues --- 0.25920 0.26387 0.27234 0.28518 0.28913 Eigenvalues --- 0.29146 0.29434 0.29512 0.29806 0.30086 Eigenvalues --- 0.30856 0.31321 0.31519 0.31569 0.31584 Eigenvalues --- 0.32036 0.32103 0.33165 0.33391 0.33569 Eigenvalues --- 0.34379 0.34691 0.34746 0.34802 0.34807 Eigenvalues --- 0.34810 0.34812 0.34813 0.34815 0.34815 Eigenvalues --- 0.34822 0.34852 0.34932 0.35723 0.35765 Eigenvalues --- 0.35858 0.35946 0.36000 0.36012 0.36032 Eigenvalues --- 0.36049 0.36076 0.36095 0.36107 0.36113 Eigenvalues --- 0.36140 0.36146 0.36366 0.36441 0.37007 Eigenvalues --- 0.37770 0.39090 0.42072 0.43854 0.44178 Eigenvalues --- 0.45127 0.45878 0.45967 0.45975 0.45978 Eigenvalues --- 0.46005 0.46030 0.46190 0.46434 0.47815 Eigenvalues --- 0.48067 0.50500 0.51134 0.51261 0.51411 Eigenvalues --- 0.51463 0.51492 0.52511 0.53540 0.54095 Eigenvalues --- 0.54361 0.54754 0.54969 0.55188 0.56154 Eigenvalues --- 0.56222 0.56901 0.57973 0.58457 0.63038 Eigenvalues --- 0.75193 0.91238 0.91500 0.91831 0.93718 Eigenvalues --- 0.95193 0.97418 0.97845 1.03871 1.36308 Eigenvalues --- 1.76551 2.92994 Eigenvalue 1 is 1.12D-05 Eigenvector: D69 D70 D68 D66 D188 1 0.25002 0.24623 0.22868 -0.19491 0.19434 D67 D65 D187 D33 D191 1 -0.19363 -0.18990 0.18937 -0.18009 0.17921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 RFO step: Lambda=-2.14924179D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= 1.80D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3142636798D-01 NUsed= 2 OKEnD=F EnDIS=F InvSVX: RCond= 6.47D-07 Info= 0 Equed=N FErr= 3.36D-10 BErr= 5.67D-17 DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda=-2.14933989D-04 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.26462160 RMS(Int)= 0.00693460 Iteration 2 RMS(Cart)= 0.02906144 RMS(Int)= 0.00012289 Iteration 3 RMS(Cart)= 0.00024754 RMS(Int)= 0.00008971 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008971 ITry= 1 IFail=0 DXMaxC= 1.37D+00 DCOld= 1.00D+10 DXMaxT= 4.29D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75536 0.00007 0.00000 0.00024 0.00024 2.75560 R2 1.91153 -0.00001 0.00000 -0.00051 -0.00051 1.91102 R3 2.57561 -0.00003 0.00000 0.00207 0.00207 2.57768 R4 2.89472 0.00019 0.00000 -0.00000 -0.00000 2.89472 R5 2.91905 -0.00036 0.00000 -0.00191 -0.00191 2.91714 R6 2.06356 0.00004 0.00000 -0.00156 -0.00156 2.06200 R7 2.35181 0.00029 0.00000 -0.00181 -0.00181 2.35000 R8 2.53107 -0.00002 0.00000 0.00192 0.00192 2.53300 R9 3.49826 0.00010 0.00000 -0.00247 -0.00247 3.49578 R10 2.06673 0.00002 0.00000 -0.00006 -0.00006 2.06668 R11 2.06608 -0.00002 0.00000 -0.00011 -0.00011 2.06597 R12 4.41850 -0.00005 0.00000 0.00601 0.00601 4.42450 R13 2.76302 -0.00021 0.00000 -0.00148 -0.00148 2.76154 R14 1.92234 0.00009 0.00000 -0.00059 -0.00059 1.92175 R15 2.57102 -0.00004 0.00000 0.00032 0.00032 2.57135 R16 2.91767 0.00001 0.00000 0.00177 0.00177 2.91945 R17 2.91292 -0.00005 0.00000 0.00380 0.00380 2.91672 R18 2.06083 -0.00002 0.00000 0.00066 0.00066 2.06150 R19 2.32710 -0.00021 0.00000 -0.00005 -0.00005 2.32705 R20 2.56499 -0.00002 0.00000 0.00309 0.00309 2.56808 R21 3.49776 0.00001 0.00000 -0.00352 -0.00352 3.49423 R22 2.06883 0.00003 0.00000 -0.00015 -0.00015 2.06867 R23 2.06386 -0.00004 0.00000 0.00138 0.00138 2.06524 R24 4.40792 -0.00043 0.00000 0.01161 0.01161 4.41953 R25 2.74895 0.00004 0.00000 -0.00015 -0.00015 2.74880 R26 1.91204 -0.00004 0.00000 0.00019 0.00019 1.91223 R27 2.58778 0.00002 0.00000 0.00258 0.00258 2.59036 R28 2.91151 0.00007 0.00000 -0.00054 -0.00054 2.91097 R29 2.93611 0.00001 0.00000 0.00020 0.00020 2.93631 R30 2.06800 -0.00003 0.00000 0.00046 0.00046 2.06846 R31 2.33763 0.00028 0.00000 -0.00010 -0.00010 2.33753 R32 2.54029 -0.00003 0.00000 -0.00031 -0.00031 2.53998 R33 2.82340 -0.00008 0.00000 -0.00063 -0.00063 2.82277 R34 2.07372 -0.00002 0.00000 0.00021 0.00021 2.07393 R35 2.06950 -0.00001 0.00000 0.00066 0.00066 2.07017 R36 2.61743 -0.00000 0.00000 -0.00176 -0.00176 2.61567 R37 2.59221 -0.00012 0.00000 0.00075 0.00075 2.59296 R38 2.55235 0.00006 0.00000 -0.00143 -0.00143 2.55092 R39 1.91292 0.00002 0.00000 -0.00054 -0.00054 1.91238 R40 2.61300 -0.00024 0.00000 0.00075 0.00075 2.61375 R41 2.04113 -0.00001 0.00000 -0.00020 -0.00020 2.04093 R42 2.50501 0.00012 0.00000 -0.00001 -0.00001 2.50501 R43 2.04038 -0.00001 0.00000 0.00005 0.00005 2.04043 R44 4.00830 -0.00003 0.00000 -0.01596 -0.01596 3.99233 R45 2.74413 -0.00005 0.00000 0.00030 0.00030 2.74442 R46 1.92916 -0.00011 0.00000 0.00096 0.00096 1.93013 R47 2.58859 -0.00014 0.00000 -0.00020 -0.00020 2.58839 R48 2.91787 -0.00010 0.00000 -0.00035 -0.00035 2.91752 R49 2.92949 0.00001 0.00000 -0.00094 -0.00094 2.92854 R50 2.06942 -0.00003 0.00000 0.00043 0.00043 2.06985 R51 2.32816 0.00002 0.00000 0.00013 0.00013 2.32829 R52 2.55070 -0.00006 0.00000 0.00016 0.00016 2.55086 R53 2.82300 0.00002 0.00000 -0.00133 -0.00133 2.82167 R54 2.07104 0.00004 0.00000 0.00020 0.00020 2.07124 R55 2.06657 0.00001 0.00000 0.00059 0.00059 2.06717 R56 2.61842 0.00001 0.00000 0.00005 0.00004 2.61846 R57 2.59100 0.00002 0.00000 -0.00205 -0.00205 2.58895 R58 2.55498 -0.00000 0.00000 0.00124 0.00123 2.55621 R59 1.91261 -0.00003 0.00000 -0.00039 -0.00039 1.91222 R60 2.61242 -0.00008 0.00000 0.00038 0.00039 2.61281 R61 2.03912 0.00003 0.00000 -0.00040 -0.00040 2.03872 R62 2.50689 0.00001 0.00000 -0.00048 -0.00048 2.50642 R63 2.04000 0.00000 0.00000 -0.00011 -0.00011 2.03989 R64 4.01558 -0.00017 0.00000 -0.00175 -0.00175 4.01383 R65 2.32974 -0.00010 0.00000 -0.00042 -0.00042 2.32932 R66 2.86981 0.00004 0.00000 -0.00004 -0.00004 2.86977 R67 2.06734 -0.00001 0.00000 0.00033 0.00033 2.06766 R68 2.06586 0.00001 0.00000 0.00007 0.00007 2.06593 R69 2.06975 0.00002 0.00000 -0.00054 -0.00054 2.06921 R70 1.90902 -0.00006 0.00000 0.00052 0.00052 1.90954 R71 1.91412 -0.00001 0.00000 0.00013 0.00013 1.91425 R72 2.33238 -0.00008 0.00000 -0.00067 -0.00067 2.33172 R73 2.87391 -0.00006 0.00000 -0.00000 -0.00000 2.87391 R74 2.06891 -0.00001 0.00000 0.00038 0.00038 2.06929 R75 2.06633 -0.00001 0.00000 -0.00004 -0.00004 2.06629 R76 2.06903 0.00002 0.00000 -0.00026 -0.00026 2.06877 R77 1.92312 -0.00011 0.00000 0.00007 0.00007 1.92319 R78 1.91193 -0.00004 0.00000 0.00017 0.00017 1.91211 R79 2.32513 -0.00001 0.00000 -0.00101 -0.00101 2.32412 R80 2.86518 -0.00002 0.00000 0.00026 0.00026 2.86544 R81 2.06600 -0.00001 0.00000 -0.00092 -0.00092 2.06507 R82 2.06571 0.00002 0.00000 0.00033 0.00033 2.06604 R83 2.07053 0.00001 0.00000 0.00038 0.00038 2.07090 R84 1.91004 -0.00002 0.00000 0.00003 0.00003 1.91007 R85 1.91151 0.00003 0.00000 0.00009 0.00009 1.91160 R86 2.32914 -0.00005 0.00000 -0.00002 -0.00002 2.32912 R87 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1.53398 -0.00001 0.00000 -0.01201 -0.01202 1.52196 D133 -0.63718 0.00001 0.00000 -0.01095 -0.01095 -0.64814 D134 -2.72133 -0.00002 0.00000 -0.01313 -0.01313 -2.73446 D135 -1.88361 0.00001 0.00000 0.00373 0.00374 -1.87987 D136 2.22842 0.00003 0.00000 0.00480 0.00480 2.23322 D137 0.14427 -0.00000 0.00000 0.00262 0.00262 0.14689 D138 0.12006 0.00007 0.00000 0.00014 0.00015 0.12020 D139 -3.04995 -0.00001 0.00000 -0.00199 -0.00199 -3.05193 D140 2.98590 0.00010 0.00000 0.01608 0.01608 3.00198 D141 -0.18410 0.00001 0.00000 0.01395 0.01395 -0.17016 D142 -3.06185 0.00006 0.00000 0.00561 0.00561 -3.05624 D143 0.09143 0.00003 0.00000 0.00530 0.00530 0.09673 D144 -0.86382 -0.00001 0.00000 0.00444 0.00444 -0.85937 D145 2.28946 -0.00003 0.00000 0.00414 0.00414 2.29360 D146 1.18655 0.00004 0.00000 0.00687 0.00687 1.19342 D147 -1.94336 0.00002 0.00000 0.00656 0.00656 -1.93680 D148 -1.03776 0.00002 0.00000 0.02030 0.02030 -1.01746 D149 1.07075 -0.00001 0.00000 0.01341 0.01341 1.08416 D150 3.08509 -0.00002 0.00000 0.01357 0.01357 3.09866 D151 3.02071 0.00003 0.00000 0.02125 0.02125 3.04196 D152 -1.15397 0.00001 0.00000 0.01436 0.01436 -1.13961 D153 0.86038 -0.00000 0.00000 0.01452 0.01452 0.87490 D154 1.01349 0.00003 0.00000 0.02063 0.02063 1.03412 D155 3.12200 0.00000 0.00000 0.01374 0.01374 3.13574 D156 -1.14684 -0.00000 0.00000 0.01390 0.01390 -1.13294 D157 -0.00715 0.00002 0.00000 -0.01507 -0.01507 -0.02222 D158 3.11020 0.00002 0.00000 0.01040 0.01040 3.12061 D159 -3.13662 -0.00000 0.00000 -0.01538 -0.01538 3.13118 D160 -0.01926 0.00000 0.00000 0.01009 0.01009 -0.00918 D161 -1.44359 -0.00006 0.00000 0.08167 0.08168 -1.36191 D162 1.66501 -0.00008 0.00000 0.07948 0.07945 1.74446 D163 2.72446 0.00000 0.00000 0.08529 0.08531 2.80977 D164 -0.45013 -0.00002 0.00000 0.08310 0.08308 -0.36705 D165 0.68182 -0.00002 0.00000 0.08629 0.08632 0.76814 D166 -2.49277 -0.00005 0.00000 0.08410 0.08409 -2.40868 D167 3.11776 0.00003 0.00000 0.00030 0.00031 3.11806 D168 -0.03729 -0.00001 0.00000 -0.00802 -0.00806 -0.04535 D169 0.00199 0.00005 0.00000 0.00214 0.00218 0.00416 D170 3.13013 0.00002 0.00000 -0.00618 -0.00619 3.12393 D171 -3.11470 -0.00003 0.00000 0.00034 0.00033 -3.11437 D172 -0.00046 0.00002 0.00000 -0.00446 -0.00455 -0.00500 D173 -0.00126 -0.00005 0.00000 -0.00141 -0.00145 -0.00270 D174 3.11299 0.00000 0.00000 -0.00621 -0.00632 3.10667 D175 -0.00206 -0.00004 0.00000 -0.00217 -0.00219 -0.00426 D176 3.13680 -0.00004 0.00000 -0.00162 -0.00174 3.13506 D177 -3.13037 -0.00000 0.00000 0.00604 0.00606 -3.12431 D178 0.00849 -0.00000 0.00000 0.00659 0.00651 0.01500 D179 0.00006 0.00003 0.00000 0.00015 0.00018 0.00023 D180 -3.10945 0.00003 0.00000 0.01785 0.01747 -3.09198 D181 -3.11613 -0.00002 0.00000 0.00460 0.00469 -3.11144 D182 0.05755 -0.00002 0.00000 0.02230 0.02199 0.07953 D183 0.00123 0.00001 0.00000 0.00124 0.00124 0.00247 D184 3.11066 -0.00003 0.00000 -0.01788 -0.01825 3.09241 D185 -3.13755 0.00001 0.00000 0.00068 0.00077 -3.13678 D186 -0.02813 -0.00003 0.00000 -0.01843 -0.01872 -0.04684 D187 1.59113 0.00019 0.00000 -0.12738 -0.12727 1.46385 D188 -2.36309 -0.00020 0.00000 -0.12859 -0.12859 -2.49168 D189 -0.39631 -0.00016 0.00000 -0.11842 -0.11853 -0.51485 D190 -1.51192 0.00022 0.00000 -0.10529 -0.10518 -1.61709 D191 0.81706 -0.00017 0.00000 -0.10649 -0.10649 0.71056 D192 2.78383 -0.00013 0.00000 -0.09633 -0.09644 2.68739 D193 -2.25089 -0.00003 0.00000 0.03004 0.03004 -2.22085 D194 -0.12594 -0.00002 0.00000 0.02690 0.02691 -0.09904 D195 1.99159 0.00001 0.00000 0.02900 0.02900 2.02059 D196 0.89355 0.00001 0.00000 0.02504 0.02503 0.91859 D197 3.01850 0.00003 0.00000 0.02190 0.02190 3.04040 D198 -1.14715 0.00006 0.00000 0.02399 0.02399 -1.12316 D199 -2.13418 -0.00004 0.00000 0.01609 0.01609 -2.11809 D200 -0.01262 -0.00003 0.00000 0.01529 0.01529 0.00267 D201 2.10970 -0.00003 0.00000 0.01693 0.01693 2.12663 D202 1.01045 0.00002 0.00000 0.01928 0.01928 1.02973 D203 3.13202 0.00002 0.00000 0.01848 0.01848 -3.13269 D204 -1.02886 0.00003 0.00000 0.02012 0.02012 -1.00874 D205 -2.34506 -0.00006 0.00000 -0.07557 -0.07557 -2.42063 D206 -0.21770 -0.00002 0.00000 -0.07568 -0.07568 -0.29338 D207 1.89305 0.00001 0.00000 -0.08075 -0.08075 1.81230 D208 0.79803 0.00000 0.00000 -0.07000 -0.06999 0.72803 D209 2.92539 0.00004 0.00000 -0.07010 -0.07010 2.85529 D210 -1.24705 0.00006 0.00000 -0.07517 -0.07517 -1.32222 D211 -1.84755 -0.00000 0.00000 -0.04843 -0.04843 -1.89598 D212 0.26432 0.00005 0.00000 -0.04418 -0.04418 0.22014 D213 2.39630 0.00003 0.00000 -0.04676 -0.04676 2.34954 D214 1.26580 -0.00009 0.00000 -0.05050 -0.05050 1.21530 D215 -2.90552 -0.00003 0.00000 -0.04625 -0.04625 -2.95177 D216 -0.77353 -0.00006 0.00000 -0.04884 -0.04883 -0.82237 Item Value Threshold Converged? Maximum Force 0.002121 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 1.370703 0.001800 NO RMS Displacement 0.278461 0.001200 NO Predicted change in Energy=-1.758050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:31:29 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.990483 4.742037 -0.843025 2 6 0 1.751898 4.947446 -1.584686 3 6 0 1.460439 6.451198 -1.568563 4 8 0 1.380762 7.062186 -0.488378 5 6 0 0.589883 4.138282 -0.969917 6 16 0 -0.941927 4.214007 -2.004285 7 1 0 3.109186 5.258972 0.017996 8 1 0 1.935947 4.596973 -2.601511 9 1 0 0.926300 3.101206 -0.884247 10 1 0 0.387950 4.513650 0.036835 11 7 0 -0.456623 8.942734 1.019292 12 6 0 -1.486654 8.019223 1.490126 13 6 0 -0.944403 7.053850 2.567508 14 8 0 -1.494573 6.934566 3.662716 15 6 0 -2.093141 7.298972 0.267142 16 16 0 -3.418348 6.076776 0.678384 17 1 0 0.225707 8.579601 0.358429 18 1 0 -2.248652 8.617998 1.991008 19 1 0 -2.510814 8.069967 -0.388199 20 1 0 -1.301866 6.790149 -0.289067 21 7 0 -2.644837 -3.241705 2.265293 22 6 0 -3.089972 -1.889096 1.968369 23 6 0 -3.891329 -1.794957 0.656174 24 8 0 -4.738604 -0.904521 0.517122 25 6 0 -1.853666 -0.948321 1.938777 26 6 0 -2.167311 0.494265 1.711079 27 7 0 -2.800564 1.298244 2.643006 28 6 0 -1.948020 1.313062 0.632083 29 6 0 -2.950409 2.532917 2.118286 30 7 0 -2.445137 2.577012 0.893561 31 1 0 -1.651853 -3.422664 2.337383 32 1 0 -3.785603 -1.567646 2.749956 33 1 0 -1.324436 -1.072608 2.892152 34 1 0 -1.172209 -1.278603 1.147184 35 1 0 -3.091915 1.022116 3.571975 36 1 0 -1.473481 1.076616 -0.308841 37 1 0 -3.414486 3.357889 2.637820 38 7 0 -7.364065 0.059485 -0.574575 39 6 0 -7.696963 0.206097 -1.980569 40 6 0 -8.396932 -1.021151 -2.603049 41 8 0 -8.646305 -1.048893 -3.809306 42 6 0 -6.451201 0.557937 -2.832575 43 6 0 -5.759311 1.812562 -2.412164 44 7 0 -6.193872 3.093296 -2.713574 45 6 0 -4.634656 1.996390 -1.651711 46 6 0 -5.344466 3.982415 -2.149885 47 7 0 -4.383245 3.346718 -1.493291 48 1 0 -6.471725 -0.371182 -0.326643 49 1 0 -8.425297 1.022019 -2.039929 50 1 0 -5.729271 -0.263501 -2.759183 51 1 0 -6.770033 0.607993 -3.877778 52 1 0 -6.998934 3.333890 -3.277430 53 1 0 -4.014227 1.243248 -1.191543 54 1 0 -5.452012 5.052951 -2.237200 55 30 0 -2.711417 4.167066 -0.471768 56 6 0 3.927620 3.823889 -1.216396 57 8 0 3.805561 3.125544 -2.224750 58 6 0 5.138774 3.719240 -0.306259 59 1 0 6.044293 3.823630 -0.911508 60 1 0 5.151627 4.470021 0.488311 61 1 0 5.159006 2.723233 0.148206 62 7 0 1.348036 7.063492 -2.755637 63 1 0 1.360911 6.550132 -3.625908 64 1 0 1.129069 8.051927 -2.789935 65 6 0 -0.326479 10.215408 1.482825 66 8 0 -1.077057 10.707273 2.329694 67 6 0 0.817468 11.012327 0.875239 68 1 0 1.490008 11.334383 1.677139 69 1 0 1.393431 10.453148 0.132818 70 1 0 0.412274 11.914856 0.406482 71 7 0 0.163152 6.347043 2.220308 72 1 0 0.685904 6.540079 1.368722 73 1 0 0.611911 5.791434 2.937065 74 6 0 -3.529360 -4.174491 2.741226 75 8 0 -4.735945 -3.940980 2.788266 76 6 0 -2.924013 -5.485074 3.205095 77 1 0 -3.557989 -6.309671 2.869977 78 1 0 -1.905429 -5.638399 2.838642 79 1 0 -2.904593 -5.501048 4.300680 80 7 0 -3.567686 -2.674228 -0.307540 81 1 0 -2.935732 -3.440719 -0.121075 82 1 0 -4.075095 -2.665935 -1.182610 83 6 0 -8.051480 0.738035 0.396584 84 8 0 -9.058269 1.406709 0.155022 85 6 0 -7.511707 0.577651 1.806450 86 1 0 -8.206504 -0.042380 2.384501 87 1 0 -6.520192 0.120043 1.831774 88 1 0 -7.476635 1.561481 2.283712 89 7 0 -8.714354 -2.017324 -1.749236 90 1 0 -8.482659 -1.956216 -0.768346 91 1 0 -9.190647 -2.838531 -2.096324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0671979 0.0273965 0.0242757 Leave Link 202 at Sun Jan 5 01:31:29 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7587.9719412144 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6810 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.76D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 462 GePol: Fraction of low-weight points (<1% of avg) = 6.78% GePol: Cavity surface area = 864.538 Ang**2 GePol: Cavity volume = 973.796 Ang**3 Leave Link 301 at Sun Jan 5 01:31:29 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27181 LenP2D= 83280. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.06D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 782 782 782 782 782 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:31:30 2025, MaxMem= 4026531840 cpu: 22.0 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:31:30 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.038253 0.038411 -0.064989 Rot= 0.999999 0.000196 -0.000681 -0.001489 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39313242573 Leave Link 401 at Sun Jan 5 01:31:33 2025, MaxMem= 4026531840 cpu: 67.5 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139128300. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 6796. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 6786 4789. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 6796. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 4433 4388. E= -3298.52314621433 DIIS: error= 6.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.52314621433 IErMin= 1 ErrMin= 6.90D-03 ErrMax= 6.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-02 BMatP= 8.73D-02 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.755 Goal= None Shift= 0.000 GapD= 0.755 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.04D-04 MaxDP=3.98D-02 OVMax= 5.87D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.03D-04 CP: 9.98D-01 E= -3298.68671328418 Delta-E= -0.163567069852 Rises=F Damp=F DIIS: error= 8.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68671328418 IErMin= 2 ErrMin= 8.56D-04 ErrMax= 8.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 8.73D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.56D-03 Coeff-Com: -0.674D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.668D-01 0.107D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=7.16D-03 DE=-1.64D-01 OVMax= 1.45D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.52D-05 CP: 9.98D-01 1.09D+00 E= -3298.68807082797 Delta-E= -0.001357543788 Rises=F Damp=F DIIS: error= 8.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68807082797 IErMin= 2 ErrMin= 8.56D-04 ErrMax= 8.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.99D-03 Coeff-Com: -0.435D-01 0.577D+00 0.467D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.432D-01 0.572D+00 0.471D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.97D-05 MaxDP=5.51D-03 DE=-1.36D-03 OVMax= 8.54D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.51D-05 CP: 9.98D-01 1.10D+00 5.98D-01 E= -3298.68893960864 Delta-E= -0.000868780668 Rises=F Damp=F DIIS: error= 3.97D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68893960864 IErMin= 4 ErrMin= 3.97D-04 ErrMax= 3.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-03 Coeff-Com: -0.136D-01 0.164D+00 0.283D+00 0.567D+00 Coeff-En: 0.000D+00 0.000D+00 0.101D+00 0.899D+00 Coeff: -0.135D-01 0.163D+00 0.283D+00 0.568D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=1.98D-03 DE=-8.69D-04 OVMax= 3.53D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 9.98D-01 1.10D+00 6.73D-01 6.96D-01 E= -3298.68905912404 Delta-E= -0.000119515404 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68905912404 IErMin= 5 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: -0.271D-02 0.264D-01 0.110D+00 0.331D+00 0.535D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.361D-01 0.964D+00 Coeff: -0.270D-02 0.264D-01 0.110D+00 0.330D+00 0.536D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.67D-06 MaxDP=5.40D-04 DE=-1.20D-04 OVMax= 8.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.80D-06 CP: 9.98D-01 1.11D+00 6.83D-01 7.69D-01 7.51D-01 E= -3298.68907452568 Delta-E= -0.000015401642 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68907452568 IErMin= 6 ErrMin= 3.93D-05 ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 1.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-03-0.126D-01 0.102D-01 0.767D-01 0.261D+00 0.664D+00 Coeff: 0.621D-03-0.126D-01 0.102D-01 0.767D-01 0.261D+00 0.664D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.40D-04 DE=-1.54D-05 OVMax= 2.37D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 9.98D-01 1.11D+00 6.93D-01 7.80D-01 7.70D-01 CP: 7.44D-01 E= -3298.68907575007 Delta-E= -0.000001224385 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68907575007 IErMin= 7 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-03-0.843D-02-0.252D-02 0.170D-01 0.975D-01 0.345D+00 Coeff-Com: 0.551D+00 Coeff: 0.510D-03-0.843D-02-0.252D-02 0.170D-01 0.975D-01 0.345D+00 Coeff: 0.551D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.34D-07 MaxDP=9.95D-05 DE=-1.22D-06 OVMax= 7.25D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.66D-07 CP: 9.98D-01 1.11D+00 6.93D-01 7.84D-01 7.87D-01 CP: 7.76D-01 7.41D-01 E= -3298.68907589816 Delta-E= -0.000000148097 Rises=F Damp=F DIIS: error= 6.33D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68907589816 IErMin= 8 ErrMin= 6.33D-06 ErrMax= 6.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03-0.270D-02-0.244D-02-0.120D-03 0.188D-01 0.953D-01 Coeff-Com: 0.278D+00 0.613D+00 Coeff: 0.183D-03-0.270D-02-0.244D-02-0.120D-03 0.188D-01 0.953D-01 Coeff: 0.278D+00 0.613D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=3.00D-05 DE=-1.48D-07 OVMax= 3.53D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 9.98D-01 1.11D+00 6.93D-01 7.85D-01 7.92D-01 CP: 7.90D-01 8.07D-01 8.29D-01 E= -3298.68907590987 Delta-E= -0.000000011707 Rises=F Damp=F DIIS: error= 3.67D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68907590987 IErMin= 9 ErrMin= 3.67D-06 ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-04-0.221D-03-0.118D-02-0.325D-02-0.557D-02-0.111D-02 Coeff-Com: 0.822D-01 0.402D+00 0.527D+00 Coeff: 0.278D-04-0.221D-03-0.118D-02-0.325D-02-0.557D-02-0.111D-02 Coeff: 0.822D-01 0.402D+00 0.527D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=9.70D-08 MaxDP=1.08D-05 DE=-1.17D-08 OVMax= 1.29D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.89D-08 CP: 9.98D-01 1.11D+00 6.93D-01 7.85D-01 7.92D-01 CP: 7.96D-01 8.29D-01 8.81D-01 6.41D-01 E= -3298.68907591417 Delta-E= -0.000000004298 Rises=F Damp=F DIIS: error= 6.31D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68907591417 IErMin=10 ErrMin= 6.31D-07 ErrMax= 6.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 5.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.840D-05 0.214D-03-0.251D-03-0.148D-02-0.467D-02-0.117D-01 Coeff-Com: 0.423D-02 0.105D+00 0.231D+00 0.677D+00 Coeff: -0.840D-05 0.214D-03-0.251D-03-0.148D-02-0.467D-02-0.117D-01 Coeff: 0.423D-02 0.105D+00 0.231D+00 0.677D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=2.91D-06 DE=-4.30D-09 OVMax= 3.62D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 9.98D-01 1.11D+00 6.93D-01 7.85D-01 7.92D-01 CP: 7.95D-01 8.36D-01 9.07D-01 6.86D-01 7.21D-01 E= -3298.68907591420 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.68907591420 IErMin=11 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-05 0.118D-03-0.637D-04-0.575D-03-0.204D-02-0.575D-02 Coeff-Com: -0.229D-02 0.307D-01 0.880D-01 0.349D+00 0.543D+00 Coeff: -0.563D-05 0.118D-03-0.637D-04-0.575D-03-0.204D-02-0.575D-02 Coeff: -0.229D-02 0.307D-01 0.880D-01 0.349D+00 0.543D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.72D-09 MaxDP=5.45D-07 DE=-2.73D-11 OVMax= 6.65D-07 Error on total polarization charges = 0.01332 SCF Done: E(RB3LYP) = -3298.68907591 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0283 KE= 3.207762418944D+03 PE=-2.294461693394D+04 EE= 8.850193497871D+03 Leave Link 502 at Sun Jan 5 01:32:55 2025, MaxMem= 4026531840 cpu: 1845.5 elap: 81.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:32:55 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= 42778 NPrTT= 267116 LenC2= 27181 LenP2D= 83280. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 305 Leave Link 701 at Sun Jan 5 01:32:58 2025, MaxMem= 4026531840 cpu: 71.2 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:32:58 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:33:11 2025, MaxMem= 4026531840 cpu: 305.9 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.84378069D+00-8.64039754D+00-4.83642148D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000842799 -0.000989255 -0.000087980 2 6 -0.000443976 -0.000420501 0.000534176 3 6 0.000467015 0.000732999 0.000081150 4 8 -0.001128227 0.000061066 0.001829132 5 6 0.000426284 0.000415007 0.000539795 6 16 -0.000868979 0.000073568 -0.000827085 7 1 -0.000411620 0.000512631 0.000038266 8 1 -0.000058111 -0.000204564 -0.000556400 9 1 -0.000064092 -0.000085105 0.000071181 10 1 0.000104526 -0.000348044 -0.000099702 11 7 0.000658578 -0.000864555 0.000278830 12 6 -0.000632612 -0.000449218 -0.000493262 13 6 0.000014183 -0.000165622 0.000601758 14 8 0.000592662 0.000721840 -0.001275026 15 6 0.000254904 -0.000081166 0.000479809 16 16 -0.000598028 -0.001231956 -0.000599085 17 1 -0.000003644 0.000215600 -0.000690858 18 1 0.000333295 0.000003486 0.000066697 19 1 0.000033447 0.000058074 -0.000022006 20 1 -0.000092340 0.000307280 -0.000002161 21 7 -0.000247806 -0.000442523 0.000401774 22 6 -0.000023783 0.000382939 -0.000053042 23 6 -0.000814939 0.000402718 0.000379990 24 8 -0.000412544 0.000133073 -0.000451485 25 6 0.000450569 -0.000490968 -0.000215416 26 6 0.000035529 0.000001061 -0.000377156 27 7 0.000091950 0.000100195 0.000588440 28 6 -0.000378028 0.000148213 0.000386678 29 6 -0.000435438 0.000484331 0.000101132 30 7 0.000278352 -0.000937512 0.000112306 31 1 -0.000052645 -0.000018532 -0.000003601 32 1 0.000210983 0.000166595 -0.000245640 33 1 -0.000133372 0.000031566 -0.000162477 34 1 0.000028807 0.000070742 0.000201595 35 1 -0.000051690 -0.000089119 0.000047366 36 1 0.000040417 0.000020213 -0.000043511 37 1 0.000094722 -0.000008828 -0.000051462 38 7 0.000464341 -0.000026115 0.000061626 39 6 0.000020027 0.000026816 0.000150170 40 6 -0.000009700 -0.000365059 -0.000092299 41 8 -0.000047822 0.000087152 0.000191769 42 6 -0.000052640 -0.000175782 -0.000255408 43 6 -0.000381416 0.000210808 -0.000042669 44 7 0.000345461 0.000230493 -0.000186513 45 6 0.000328360 0.000067615 0.000612304 46 6 -0.000175646 -0.000375768 -0.000109377 47 7 0.000684910 0.000315089 0.000092055 48 1 -0.000417988 0.000253431 0.000147594 49 1 0.000066680 -0.000112491 0.000109905 50 1 0.000030599 -0.000089315 -0.000237112 51 1 0.000057237 0.000177410 0.000049911 52 1 -0.000115029 0.000122871 -0.000026543 53 1 0.000269413 -0.000092668 0.000028686 54 1 0.000064717 0.000068761 0.000014725 55 30 0.000296565 0.000886587 0.000147723 56 6 -0.000529393 0.000450450 -0.000003014 57 8 0.000041088 0.000002179 -0.000023215 58 6 -0.000094200 0.000325347 0.000101304 59 1 0.000001378 -0.000039064 0.000022272 60 1 0.000125813 -0.000080506 0.000078248 61 1 -0.000049594 -0.000121259 -0.000035934 62 7 -0.000308277 0.000215280 -0.000449054 63 1 0.000165407 0.000066905 0.000342966 64 1 -0.000110496 -0.000164404 0.000140117 65 6 0.000387544 0.000430433 0.000303247 66 8 -0.000326688 -0.000198058 -0.000204479 67 6 0.000090029 -0.000134545 0.000075981 68 1 -0.000048175 -0.000028027 -0.000038510 69 1 -0.000039357 0.000040610 -0.000026278 70 1 -0.000038876 -0.000030558 -0.000072641 71 7 0.000666338 0.001134576 -0.000631372 72 1 -0.000156881 -0.000713379 0.000062806 73 1 -0.000075257 -0.000394584 -0.000302747 74 6 0.000663250 0.000265153 -0.000168456 75 8 -0.000339526 -0.000139154 0.000050449 76 6 0.000242796 0.000250117 -0.000391571 77 1 -0.000073872 -0.000018596 0.000031944 78 1 0.000054484 -0.000175744 0.000050288 79 1 -0.000145902 0.000043615 0.000049229 80 7 0.000102407 -0.000363143 -0.000173131 81 1 0.000009063 0.000018629 -0.000161163 82 1 0.000064889 -0.000003103 0.000009732 83 6 -0.000179617 -0.000344382 0.000656372 84 8 0.000219167 0.000015582 -0.000346623 85 6 0.000421745 0.000029498 -0.000032494 86 1 -0.000043730 0.000011352 -0.000021667 87 1 -0.000137294 0.000063665 0.000048847 88 1 -0.000070812 0.000000504 -0.000022178 89 7 0.000164700 0.000268121 -0.000020870 90 1 -0.000188716 -0.000102323 -0.000026696 91 1 0.000001346 -0.000006751 -0.000010969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001829132 RMS 0.000356361 Leave Link 716 at Sun Jan 5 01:33:11 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 0.013287129 RMS 0.001359402 Search for a local minimum. Step number 91 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13594D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 87 86 89 91 85 DE= 4.89D-04 DEPred=-1.76D-04 R=-2.78D+00 Trust test=-2.78D+00 RLast= 6.78D-01 DXMaxT set to 2.14D-01 ITU= -1 0 0 0 0 0 1 1 1 1 -1 -1 1 1 1 0 0 1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 ITU= 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 ITU= 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00041 0.00099 0.00103 0.00238 Eigenvalues --- 0.00264 0.00369 0.00385 0.00446 0.00461 Eigenvalues --- 0.00516 0.00536 0.00556 0.00630 0.00659 Eigenvalues --- 0.00683 0.00781 0.00840 0.00898 0.00952 Eigenvalues --- 0.01011 0.01135 0.01220 0.01337 0.01375 Eigenvalues --- 0.01419 0.01476 0.01489 0.01529 0.01578 Eigenvalues --- 0.01649 0.01844 0.01889 0.02026 0.02066 Eigenvalues --- 0.02103 0.02109 0.02149 0.02190 0.02212 Eigenvalues --- 0.02259 0.02328 0.02352 0.02403 0.02413 Eigenvalues --- 0.02439 0.02489 0.02503 0.02526 0.02551 Eigenvalues --- 0.02615 0.02805 0.02871 0.03151 0.03222 Eigenvalues --- 0.03524 0.03597 0.03742 0.03829 0.03923 Eigenvalues --- 0.04112 0.04153 0.04268 0.04642 0.04762 Eigenvalues --- 0.04829 0.04973 0.05171 0.05295 0.05389 Eigenvalues --- 0.05463 0.05649 0.05884 0.05924 0.06056 Eigenvalues --- 0.06132 0.06312 0.06446 0.06610 0.06704 Eigenvalues --- 0.06943 0.06955 0.07012 0.07023 0.07436 Eigenvalues --- 0.07526 0.07573 0.07591 0.07788 0.07914 Eigenvalues --- 0.08207 0.09497 0.09585 0.09766 0.10155 Eigenvalues --- 0.10800 0.11536 0.11639 0.12033 0.12583 Eigenvalues --- 0.12991 0.13460 0.13912 0.14124 0.14479 Eigenvalues --- 0.14827 0.15014 0.15093 0.15490 0.15706 Eigenvalues --- 0.15839 0.15906 0.15923 0.15942 0.15957 Eigenvalues --- 0.15963 0.15976 0.15991 0.15994 0.15996 Eigenvalues --- 0.15998 0.16002 0.16002 0.16009 0.16017 Eigenvalues --- 0.16028 0.16034 0.16042 0.16054 0.16091 Eigenvalues --- 0.16112 0.16152 0.16266 0.16338 0.16375 Eigenvalues --- 0.16795 0.17248 0.17493 0.17647 0.18025 Eigenvalues --- 0.18417 0.19201 0.19775 0.20551 0.20814 Eigenvalues --- 0.21205 0.21869 0.21981 0.22422 0.22483 Eigenvalues --- 0.22733 0.23011 0.23110 0.23426 0.23555 Eigenvalues --- 0.23785 0.23887 0.24454 0.24703 0.24853 Eigenvalues --- 0.24972 0.25027 0.25039 0.25095 0.25156 Eigenvalues --- 0.25283 0.25422 0.25478 0.25544 0.25862 Eigenvalues --- 0.26173 0.26473 0.27328 0.28210 0.28946 Eigenvalues --- 0.29111 0.29431 0.29612 0.29927 0.29977 Eigenvalues --- 0.31151 0.31351 0.31517 0.31530 0.31684 Eigenvalues --- 0.32003 0.32127 0.33241 0.33262 0.33568 Eigenvalues --- 0.34277 0.34677 0.34729 0.34767 0.34805 Eigenvalues --- 0.34808 0.34812 0.34813 0.34814 0.34815 Eigenvalues --- 0.34821 0.34851 0.34896 0.35180 0.35778 Eigenvalues --- 0.35850 0.35941 0.35972 0.36004 0.36030 Eigenvalues --- 0.36034 0.36069 0.36091 0.36108 0.36113 Eigenvalues --- 0.36145 0.36182 0.36215 0.36429 0.36583 Eigenvalues --- 0.38008 0.38932 0.41949 0.43902 0.44417 Eigenvalues --- 0.45085 0.45295 0.45967 0.45972 0.45985 Eigenvalues --- 0.46009 0.46021 0.46033 0.46365 0.47791 Eigenvalues --- 0.48084 0.49283 0.51102 0.51225 0.51366 Eigenvalues --- 0.51426 0.51498 0.52448 0.53549 0.54092 Eigenvalues --- 0.54384 0.54752 0.54894 0.55256 0.56043 Eigenvalues --- 0.56247 0.56919 0.57460 0.58467 0.62109 Eigenvalues --- 0.75523 0.88725 0.91495 0.91865 0.92439 Eigenvalues --- 0.94284 0.96950 0.97573 0.98761 1.14619 Eigenvalues --- 1.43246 2.95508 RFO step: Lambda=-7.01607429D-04 EMin= 1.26289375D-04 Quartic linear search produced a step of -0.82728. Maximum step size ( 0.214) exceeded in Quadratic search. -- Step size scaled by 0.842 Iteration 1 RMS(Cart)= 0.22063283 RMS(Int)= 0.00490052 Iteration 2 RMS(Cart)= 0.01483758 RMS(Int)= 0.00020713 Iteration 3 RMS(Cart)= 0.00008521 RMS(Int)= 0.00020549 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020549 ITry= 1 IFail=0 DXMaxC= 1.35D+00 DCOld= 1.00D+10 DXMaxT= 2.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75560 -0.00001 -0.00020 0.01252 0.01232 2.76792 R2 1.91102 0.00025 0.00042 0.00027 0.00069 1.91172 R3 2.57768 -0.00077 -0.00171 0.01134 0.00963 2.58730 R4 2.89472 0.00109 0.00000 0.00820 0.00820 2.90292 R5 2.91714 -0.00174 0.00158 -0.03539 -0.03381 2.88333 R6 2.06200 0.00057 0.00129 0.00009 0.00138 2.06338 R7 2.35000 0.00169 0.00150 0.01047 0.01197 2.36196 R8 2.53300 0.00005 -0.00159 0.00304 0.00145 2.53444 R9 3.49578 0.00057 0.00205 0.00465 0.00669 3.50248 R10 2.06668 0.00007 0.00005 -0.00103 -0.00099 2.06569 R11 2.06597 -0.00023 0.00009 -0.00542 -0.00533 2.06064 R12 4.42450 -0.00256 -0.00497 0.03216 0.02719 4.45170 R13 2.76154 0.00024 0.00123 -0.03650 -0.03527 2.72627 R14 1.92175 0.00037 0.00049 0.00292 0.00341 1.92516 R15 2.57135 0.00009 -0.00027 -0.00772 -0.00799 2.56336 R16 2.91945 -0.00110 -0.00147 -0.01529 -0.01675 2.90269 R17 2.91672 -0.00155 -0.00315 0.01460 0.01145 2.92817 R18 2.06150 -0.00020 -0.00055 -0.00128 -0.00183 2.05967 R19 2.32705 -0.00147 0.00004 -0.00317 -0.00313 2.32392 R20 2.56808 0.00055 -0.00256 0.00812 0.00557 2.57365 R21 3.49423 0.00147 0.00292 0.00418 0.00709 3.50133 R22 2.06867 0.00004 0.00013 -0.00005 0.00007 2.06875 R23 2.06524 -0.00021 -0.00114 0.00120 0.00006 2.06530 R24 4.41953 -0.00264 -0.00960 0.01230 0.00269 4.42223 R25 2.74880 0.00025 0.00013 -0.00462 -0.00449 2.74431 R26 1.91223 -0.00005 -0.00016 -0.00110 -0.00125 1.91098 R27 2.59036 -0.00054 -0.00214 0.00780 0.00567 2.59603 R28 2.91097 0.00088 0.00045 -0.00671 -0.00626 2.90471 R29 2.93631 0.00026 -0.00017 0.00000 -0.00017 2.93614 R30 2.06846 -0.00026 -0.00038 0.00104 0.00066 2.06912 R31 2.33753 0.00043 0.00008 0.00125 0.00133 2.33886 R32 2.53998 0.00050 0.00025 -0.00227 -0.00202 2.53797 R33 2.82277 -0.00033 0.00052 0.00134 0.00186 2.82463 R34 2.07393 -0.00021 -0.00017 0.00375 0.00358 2.07751 R35 2.07017 -0.00015 -0.00055 0.00006 -0.00049 2.06968 R36 2.61567 0.00064 0.00146 -0.00318 -0.00170 2.61397 R37 2.59296 -0.00079 -0.00062 -0.00294 -0.00353 2.58942 R38 2.55092 0.00047 0.00118 0.00617 0.00733 2.55826 R39 1.91238 0.00008 0.00045 0.00405 0.00450 1.91688 R40 2.61375 -0.00092 -0.00062 -0.00801 -0.00864 2.60511 R41 2.04093 0.00005 0.00016 -0.00138 -0.00122 2.03972 R42 2.50501 0.00025 0.00001 0.00538 0.00536 2.51036 R43 2.04043 -0.00007 -0.00004 0.00047 0.00043 2.04086 R44 3.99233 0.00001 0.01321 -0.01790 -0.00469 3.98765 R45 2.74442 0.00052 -0.00024 -0.00599 -0.00623 2.73819 R46 1.93013 -0.00043 -0.00080 -0.00061 -0.00141 1.92872 R47 2.58839 -0.00003 0.00016 0.00567 0.00583 2.59422 R48 2.91752 0.00013 0.00029 -0.01179 -0.01150 2.90602 R49 2.92854 0.00024 0.00078 -0.00771 -0.00693 2.92162 R50 2.06985 -0.00014 -0.00036 0.00060 0.00025 2.07010 R51 2.32829 -0.00018 -0.00011 -0.00102 -0.00113 2.32716 R52 2.55086 -0.00014 -0.00013 0.00054 0.00041 2.55127 R53 2.82167 0.00005 0.00110 -0.00516 -0.00406 2.81761 R54 2.07124 0.00008 -0.00017 0.00150 0.00133 2.07257 R55 2.06717 -0.00006 -0.00049 0.00480 0.00432 2.07148 R56 2.61846 0.00045 -0.00003 -0.00406 -0.00412 2.61434 R57 2.58895 -0.00026 0.00170 0.00946 0.01116 2.60011 R58 2.55621 0.00014 -0.00102 -0.00622 -0.00725 2.54896 R59 1.91222 0.00013 0.00033 -0.00288 -0.00256 1.90966 R60 2.61281 -0.00057 -0.00032 -0.00169 -0.00198 2.61082 R61 2.03872 0.00023 0.00033 0.00009 0.00043 2.03915 R62 2.50642 -0.00009 0.00039 -0.00093 -0.00052 2.50589 R63 2.03989 0.00006 0.00009 -0.00038 -0.00029 2.03960 R64 4.01383 -0.00147 0.00145 0.03752 0.03897 4.05280 R65 2.32932 0.00001 0.00035 -0.00439 -0.00405 2.32528 R66 2.86977 0.00009 0.00003 0.00160 0.00163 2.87140 R67 2.06766 -0.00002 -0.00027 0.00046 0.00019 2.06786 R68 2.06593 0.00001 -0.00006 -0.00009 -0.00015 2.06578 R69 2.06921 0.00009 0.00045 -0.00014 0.00031 2.06952 R70 1.90954 -0.00033 -0.00043 -0.00329 -0.00372 1.90581 R71 1.91425 -0.00014 -0.00011 0.00037 0.00026 1.91451 R72 2.33172 -0.00002 0.00055 0.00282 0.00338 2.33509 R73 2.87391 -0.00008 0.00000 -0.00073 -0.00073 2.87318 R74 2.06929 -0.00007 -0.00031 0.00170 0.00139 2.07068 R75 2.06629 -0.00002 0.00003 -0.00200 -0.00197 2.06433 R76 2.06877 0.00003 0.00021 -0.00096 -0.00075 2.06802 R77 1.92319 -0.00027 -0.00006 -0.00449 -0.00454 1.91865 R78 1.91211 -0.00004 -0.00014 -0.00289 -0.00304 1.90907 R79 2.32412 0.00031 0.00083 -0.00324 -0.00241 2.32171 R80 2.86544 -0.00013 -0.00021 0.00250 0.00228 2.86773 R81 2.06507 0.00004 0.00077 -0.00093 -0.00016 2.06491 R82 2.06604 0.00006 -0.00027 -0.00049 -0.00076 2.06528 R83 2.07090 0.00005 -0.00031 0.00053 0.00022 2.07112 R84 1.91007 -0.00004 -0.00003 -0.00029 -0.00032 1.90975 R85 1.91160 -0.00005 -0.00007 0.00130 0.00123 1.91282 R86 2.32912 -0.00010 0.00002 0.00134 0.00136 2.33048 R87 2.86890 0.00001 0.00027 -0.00420 -0.00394 2.86496 R88 2.07123 0.00001 0.00034 -0.00150 -0.00116 2.07008 R89 2.06417 -0.00015 -0.00007 -0.00039 -0.00046 2.06371 R90 2.06744 -0.00001 -0.00054 0.00314 0.00260 2.07004 R91 1.90812 -0.00008 -0.00014 -0.00027 -0.00042 1.90770 R92 1.91013 0.00001 0.00007 -0.00099 -0.00092 1.90920 A1 2.04963 -0.00081 -0.00279 -0.00746 -0.01025 2.03938 A2 2.14023 0.00049 -0.00094 0.02073 0.01979 2.16002 A3 2.09034 0.00032 0.00482 -0.01596 -0.01114 2.07920 A4 1.86977 0.00054 0.00035 -0.03077 -0.03041 1.83937 A5 1.94227 0.00054 -0.00199 0.02117 0.01921 1.96148 A6 1.86027 -0.00037 0.00353 -0.01222 -0.00865 1.85163 A7 1.94674 -0.00298 -0.00023 0.00489 0.00474 1.95149 A8 1.93607 0.00126 -0.00020 0.01676 0.01640 1.95247 A9 1.90681 0.00112 -0.00128 -0.00054 -0.00188 1.90492 A10 2.09861 -0.00114 -0.00117 -0.02328 -0.02450 2.07412 A11 2.04324 0.00077 0.00194 0.00482 0.00669 2.04993 A12 2.14058 0.00039 -0.00053 0.01735 0.01674 2.15732 A13 1.95971 0.00216 0.00289 -0.01245 -0.00953 1.95018 A14 1.87204 0.00238 -0.00226 0.02383 0.02154 1.89357 A15 1.90265 -0.00324 0.00072 0.00165 0.00232 1.90497 A16 1.91489 -0.00115 -0.00227 -0.00802 -0.01023 1.90465 A17 1.92613 -0.00018 0.00209 -0.00375 -0.00167 1.92446 A18 1.88627 0.00001 -0.00146 -0.00011 -0.00168 1.88460 A19 1.83278 -0.01329 0.00323 -0.05715 -0.05392 1.77886 A20 2.04501 0.00037 -0.00017 0.00087 0.00138 2.04639 A21 2.15165 -0.00037 -0.00041 -0.00076 -0.00050 2.15115 A22 2.08425 0.00001 0.00245 -0.00568 -0.00256 2.08169 A23 1.95216 -0.00041 -0.00562 0.00907 0.00334 1.95550 A24 1.89291 -0.00077 0.00527 0.00302 0.00814 1.90105 A25 1.86858 0.00012 -0.00408 0.01680 0.01263 1.88121 A26 1.98111 0.00005 0.00475 -0.04110 -0.03636 1.94475 A27 1.84207 0.00036 -0.00196 0.01602 0.01395 1.85602 A28 1.92354 0.00072 0.00087 -0.00039 0.00045 1.92399 A29 2.12228 -0.00008 -0.00541 0.03154 0.02610 2.14839 A30 2.01849 -0.00084 0.00391 -0.03317 -0.02929 1.98920 A31 2.14238 0.00092 0.00153 0.00170 0.00320 2.14558 A32 1.99746 0.00724 -0.00291 0.04939 0.04653 2.04399 A33 1.87089 -0.00030 0.00062 0.00021 0.00080 1.87170 A34 1.91349 -0.00339 0.00086 -0.02214 -0.02113 1.89236 A35 1.90205 -0.00264 0.00273 -0.02285 -0.02039 1.88166 A36 1.90113 -0.00176 -0.00066 -0.01332 -0.01381 1.88731 A37 1.87494 0.00055 -0.00049 0.00685 0.00623 1.88117 A38 1.78618 -0.01280 -0.00758 -0.04400 -0.05158 1.73459 A39 2.07274 -0.00022 0.00010 -0.00093 -0.00080 2.07194 A40 2.10155 0.00050 0.00138 -0.00515 -0.00374 2.09781 A41 2.07920 -0.00025 0.00197 0.00461 0.00661 2.08582 A42 1.97133 -0.00011 -0.00106 -0.02527 -0.02628 1.94505 A43 1.90012 -0.00052 -0.00088 -0.00049 -0.00135 1.89877 A44 1.89843 0.00033 0.00228 0.01134 0.01363 1.91206 A45 1.93980 0.00070 0.00273 0.01050 0.01313 1.95294 A46 1.83351 -0.00029 -0.00091 0.00364 0.00276 1.83627 A47 1.91925 -0.00010 -0.00219 0.00094 -0.00131 1.91794 A48 2.08988 0.00071 0.00053 0.00630 0.00677 2.09664 A49 2.03256 -0.00037 0.00011 -0.00676 -0.00672 2.02584 A50 2.15944 -0.00035 -0.00073 0.00156 0.00076 2.16020 A51 2.00486 -0.00117 -0.00092 -0.01432 -0.01531 1.98955 A52 1.87399 0.00039 -0.00072 0.00480 0.00414 1.87813 A53 1.90304 0.00033 0.00178 -0.00242 -0.00081 1.90223 A54 1.92095 0.00040 0.00013 0.02362 0.02381 1.94476 A55 1.88771 0.00027 -0.00009 -0.00886 -0.00907 1.87864 A56 1.86879 -0.00018 -0.00010 -0.00220 -0.00226 1.86652 A57 2.15842 0.00071 0.00326 0.00875 0.01175 2.17017 A58 2.29509 -0.00089 -0.00304 -0.00994 -0.01320 2.28189 A59 1.82963 0.00018 -0.00023 0.00085 0.00050 1.83013 A60 1.89688 -0.00035 -0.00076 0.00056 -0.00016 1.89673 A61 2.20344 0.00012 0.00153 -0.01261 -0.01111 2.19233 A62 2.18271 0.00023 -0.00075 0.01211 0.01134 2.19405 A63 1.91687 0.00015 0.00093 0.00215 0.00299 1.91986 A64 2.24551 -0.00005 -0.00003 -0.00175 -0.00198 2.24353 A65 2.12079 -0.00010 -0.00089 -0.00055 -0.00162 2.11917 A66 1.92543 -0.00046 0.00023 -0.00581 -0.00589 1.91954 A67 2.16458 0.00029 -0.00121 0.00196 0.00044 2.16502 A68 2.19316 0.00018 0.00097 0.00405 0.00469 2.19785 A69 1.85590 0.00047 -0.00017 0.00222 0.00206 1.85797 A70 2.22800 -0.00127 -0.01742 -0.00435 -0.02179 2.20621 A71 2.18228 0.00068 0.01562 0.00245 0.01810 2.20038 A72 2.06899 0.00028 -0.00249 -0.00482 -0.00728 2.06170 A73 2.11925 -0.00006 0.00089 0.00756 0.00848 2.12773 A74 2.06603 -0.00022 -0.00139 -0.00101 -0.00238 2.06365 A75 1.99766 0.00011 0.00019 0.00238 0.00258 2.00024 A76 1.95079 -0.00012 0.00046 -0.01161 -0.01114 1.93965 A77 1.85469 -0.00004 0.00058 -0.00095 -0.00034 1.85434 A78 1.89997 0.00003 0.00026 0.00522 0.00546 1.90543 A79 1.84296 -0.00003 0.00036 -0.00716 -0.00684 1.83612 A80 1.91305 0.00006 -0.00199 0.01303 0.01105 1.92410 A81 2.09949 -0.00014 -0.00035 -0.00130 -0.00207 2.09742 A82 2.02441 0.00020 0.00078 -0.00257 -0.00221 2.02220 A83 2.15922 -0.00006 -0.00044 0.00443 0.00357 2.16279 A84 1.99156 -0.00059 -0.00133 -0.00050 -0.00183 1.98973 A85 1.89918 -0.00018 0.00020 0.00161 0.00181 1.90099 A86 1.87696 0.00064 -0.00009 0.00022 0.00014 1.87709 A87 1.88143 0.00026 0.00503 -0.00954 -0.00451 1.87692 A88 1.94511 -0.00000 -0.00356 0.01104 0.00749 1.95259 A89 1.86529 -0.00013 -0.00016 -0.00313 -0.00329 1.86200 A90 2.17739 0.00103 -0.00491 -0.00906 -0.01397 2.16342 A91 2.27761 -0.00099 0.00461 0.00610 0.01069 2.28830 A92 1.82779 -0.00004 0.00034 0.00264 0.00294 1.83073 A93 1.89648 -0.00013 -0.00023 -0.00105 -0.00133 1.89515 A94 2.20246 0.00015 -0.00013 -0.00331 -0.00343 2.19904 A95 2.18402 -0.00002 0.00048 0.00398 0.00446 2.18848 A96 1.92188 0.00006 -0.00087 -0.00653 -0.00750 1.91438 A97 2.23341 0.00007 0.00021 0.00852 0.00861 2.24202 A98 2.12745 -0.00013 0.00077 -0.00131 -0.00067 2.12678 A99 1.92446 -0.00023 0.00055 0.00297 0.00351 1.92796 A100 2.15987 0.00019 -0.00033 -0.00408 -0.00442 2.15545 A101 2.19885 0.00005 -0.00022 0.00109 0.00086 2.19970 A102 1.85416 0.00035 0.00022 0.00189 0.00210 1.85626 A103 2.18392 -0.00234 0.02365 -0.01170 0.01185 2.19577 A104 2.24388 0.00200 -0.02327 0.00797 -0.01530 2.22858 A105 2.13409 -0.00699 0.00935 -0.05263 -0.04458 2.08951 A106 1.92074 0.00209 0.01514 0.01130 0.02659 1.94733 A107 1.86273 0.00418 -0.02859 0.03099 0.00037 1.86310 A108 1.91224 0.00304 -0.00930 0.04665 0.03823 1.95046 A109 1.89017 0.00310 0.01439 -0.05755 -0.04456 1.84562 A110 1.69042 -0.00491 -0.00496 0.03906 0.03420 1.72461 A111 2.13795 0.00009 -0.00097 0.00642 0.00546 2.14341 A112 2.01558 -0.00011 0.00130 -0.00285 -0.00155 2.01403 A113 2.12964 0.00002 -0.00034 -0.00358 -0.00391 2.12573 A114 1.89857 0.00001 0.00046 0.00133 0.00178 1.90036 A115 1.97974 0.00028 0.00158 0.00403 0.00560 1.98534 A116 1.90304 -0.00020 -0.00183 0.00227 0.00043 1.90347 A117 1.90370 -0.00007 0.00094 -0.00428 -0.00334 1.90036 A118 1.87662 -0.00000 -0.00009 -0.00598 -0.00607 1.87055 A119 1.89948 -0.00004 -0.00116 0.00207 0.00090 1.90039 A120 2.12891 -0.00009 -0.00185 0.00349 0.00138 2.13029 A121 2.08730 -0.00009 -0.00005 0.00574 0.00544 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-1.39698 D162 1.74446 -0.00076 -0.06573 0.01836 -0.04733 1.69713 D163 2.80977 -0.00026 -0.07057 0.03762 -0.03299 2.77678 D164 -0.36705 -0.00034 -0.06873 0.02345 -0.04525 -0.41230 D165 0.76814 -0.00026 -0.07141 0.04099 -0.03045 0.73769 D166 -2.40868 -0.00035 -0.06957 0.02682 -0.04271 -2.45138 D167 3.11806 -0.00015 -0.00025 0.00688 0.00674 3.12481 D168 -0.04535 -0.00009 0.00667 -0.01144 -0.00460 -0.04995 D169 0.00416 -0.00006 -0.00180 0.01789 0.01606 0.02023 D170 3.12393 0.00000 0.00512 -0.00042 0.00472 3.12866 D171 -3.11437 0.00028 -0.00027 -0.00884 -0.00899 -3.12336 D172 -0.00500 -0.00003 0.00376 0.01505 0.01908 0.01407 D173 -0.00270 0.00023 0.00120 -0.02108 -0.01982 -0.02252 D174 3.10667 -0.00008 0.00523 0.00281 0.00825 3.11491 D175 -0.00426 -0.00013 0.00181 -0.00841 -0.00658 -0.01084 D176 3.13506 0.00011 0.00144 -0.01718 -0.01561 3.11945 D177 -3.12431 -0.00020 -0.00501 0.00978 0.00480 -3.11952 D178 0.01500 0.00004 -0.00539 0.00100 -0.00423 0.01077 D179 0.00023 -0.00031 -0.00015 0.01651 0.01628 0.01651 D180 -3.09198 -0.00061 -0.01445 0.05319 0.03923 -3.05275 D181 -3.11144 -0.00003 -0.00388 -0.00590 -0.00981 -3.12125 D182 0.07953 -0.00033 -0.01819 0.03079 0.01314 0.09267 D183 0.00247 0.00027 -0.00102 -0.00477 -0.00583 -0.00336 D184 3.09241 0.00042 0.01510 -0.04390 -0.02831 3.06410 D185 -3.13678 0.00002 -0.00064 0.00426 0.00349 -3.13329 D186 -0.04684 0.00017 0.01548 -0.03488 -0.01899 -0.06583 D187 1.46385 0.00175 0.10529 -0.01285 0.09234 1.55619 D188 -2.49168 -0.00186 0.10638 -0.09903 0.00775 -2.48393 D189 -0.51485 0.00028 0.09806 -0.04791 0.04995 -0.46490 D190 -1.61709 0.00147 0.08701 0.03258 0.11943 -1.49766 D191 0.71056 -0.00214 0.08810 -0.05360 0.03483 0.74540 D192 2.68739 -0.00001 0.07978 -0.00248 0.07704 2.76443 D193 -2.22085 -0.00008 -0.02485 0.00142 -0.02344 -2.24428 D194 -0.09904 0.00002 -0.02226 -0.00041 -0.02267 -0.12171 D195 2.02059 0.00002 -0.02399 0.00657 -0.01742 2.00317 D196 0.91859 -0.00003 -0.02071 -0.00438 -0.02509 0.89349 D197 3.04040 0.00007 -0.01812 -0.00621 -0.02433 3.01607 D198 -1.12316 0.00007 -0.01985 0.00076 -0.01908 -1.14224 D199 -2.11809 -0.00010 -0.01331 -0.00606 -0.01942 -2.13750 D200 0.00267 -0.00005 -0.01265 -0.00636 -0.01907 -0.01639 D201 2.12663 -0.00013 -0.01400 0.00022 -0.01385 2.11278 D202 1.02973 0.00007 -0.01595 -0.03939 -0.05527 0.97446 D203 -3.13269 0.00012 -0.01529 -0.03970 -0.05492 3.09557 D204 -1.00874 0.00003 -0.01664 -0.03311 -0.04970 -1.05844 D205 -2.42063 -0.00006 0.06252 -0.09821 -0.03568 -2.45631 D206 -0.29338 0.00004 0.06261 -0.10176 -0.03915 -0.33253 D207 1.81230 0.00013 0.06680 -0.09697 -0.03014 1.78216 D208 0.72803 -0.00011 0.05790 -0.07317 -0.01528 0.71275 D209 2.85529 -0.00001 0.05799 -0.07672 -0.01875 2.83654 D210 -1.32222 0.00007 0.06219 -0.07193 -0.00974 -1.33196 D211 -1.89598 -0.00010 0.04006 -0.07251 -0.03243 -1.92841 D212 0.22014 -0.00007 0.03655 -0.05965 -0.02309 0.19705 D213 2.34954 -0.00002 0.03869 -0.06544 -0.02674 2.32280 D214 1.21530 0.00005 0.04178 -0.07040 -0.02863 1.18667 D215 -2.95177 0.00007 0.03826 -0.05754 -0.01929 -2.97106 D216 -0.82237 0.00012 0.04040 -0.06333 -0.02295 -0.84531 Item Value Threshold Converged? Maximum Force 0.013287 0.000450 NO RMS Force 0.001359 0.000300 NO Maximum Displacement 1.353643 0.001800 NO RMS Displacement 0.225824 0.001200 NO Predicted change in Energy=-5.224047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:33:11 2025, MaxMem= 4026531840 cpu: 3.0 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.950865 4.814043 -0.636974 2 6 0 1.702914 4.990864 -1.383133 3 6 0 1.391771 6.493252 -1.306891 4 8 0 1.352712 7.044697 -0.185898 5 6 0 0.563998 4.146697 -0.818957 6 16 0 -0.935768 4.202628 -1.906515 7 1 0 3.033657 5.312382 0.239503 8 1 0 1.913619 4.670536 -2.405498 9 1 0 0.907526 3.112330 -0.735433 10 1 0 0.317863 4.501515 0.182338 11 7 0 -0.435237 8.883498 0.738139 12 6 0 -1.492654 8.089019 1.314328 13 6 0 -1.005270 7.264416 2.515120 14 8 0 -1.542900 7.305369 3.620380 15 6 0 -2.097066 7.182162 0.212821 16 16 0 -3.442937 6.015758 0.723783 17 1 0 0.264345 8.395450 0.181140 18 1 0 -2.250499 8.771712 1.698451 19 1 0 -2.500869 7.839910 -0.563549 20 1 0 -1.289846 6.595720 -0.233201 21 7 0 -2.583944 -3.339031 2.077246 22 6 0 -3.006416 -1.959864 1.908808 23 6 0 -3.777056 -1.764904 0.593212 24 8 0 -4.652651 -0.894201 0.509297 25 6 0 -1.756775 -1.040132 1.990056 26 6 0 -2.060669 0.414084 1.825362 27 7 0 -2.698606 1.190492 2.775950 28 6 0 -1.858376 1.255253 0.762754 29 6 0 -2.850660 2.441936 2.282529 30 7 0 -2.369607 2.503836 1.045809 31 1 0 -1.594773 -3.540154 2.138145 32 1 0 -3.716050 -1.694824 2.699408 33 1 0 -1.258427 -1.240145 2.949359 34 1 0 -1.053528 -1.323773 1.199794 35 1 0 -2.992550 0.876515 3.694622 36 1 0 -1.409168 1.034738 -0.193608 37 1 0 -3.331807 3.248054 2.816406 38 7 0 -7.472759 0.107288 -0.511090 39 6 0 -7.793662 0.258025 -1.916033 40 6 0 -8.532580 -0.939610 -2.536108 41 8 0 -8.709299 -0.995002 -3.753582 42 6 0 -6.525870 0.558687 -2.748250 43 6 0 -5.787266 1.777353 -2.309562 44 7 0 -6.153988 3.067317 -2.649326 45 6 0 -4.690970 1.925249 -1.491386 46 6 0 -5.288626 3.926290 -2.072509 47 7 0 -4.383673 3.266082 -1.362846 48 1 0 -6.611780 -0.381953 -0.264001 49 1 0 -8.497381 1.094978 -1.981570 50 1 0 -5.837836 -0.291628 -2.667912 51 1 0 -6.828006 0.620757 -3.800140 52 1 0 -6.921462 3.327024 -3.253267 53 1 0 -4.117088 1.159150 -0.993243 54 1 0 -5.340531 4.997204 -2.196427 55 30 0 -2.683472 4.070562 -0.332480 56 6 0 3.936450 3.935736 -0.999947 57 8 0 3.872121 3.243937 -2.015507 58 6 0 5.130321 3.872054 -0.062165 59 1 0 6.046926 3.996102 -0.646851 60 1 0 5.110047 4.626865 0.728312 61 1 0 5.171702 2.878767 0.397191 62 7 0 1.248958 7.154633 -2.464870 63 1 0 1.231670 6.679311 -3.354178 64 1 0 1.073872 8.152485 -2.458369 65 6 0 -0.275587 10.206265 0.992727 66 8 0 -1.021061 10.850827 1.738184 67 6 0 0.923577 10.862783 0.327390 68 1 0 1.556094 11.308084 1.103477 69 1 0 1.526308 10.174338 -0.269341 70 1 0 0.567524 11.678119 -0.309834 71 7 0 0.081510 6.488047 2.248710 72 1 0 0.572284 6.551794 1.362188 73 1 0 0.515934 5.974074 3.002159 74 6 0 -3.493795 -4.300363 2.444979 75 8 0 -4.693360 -4.043014 2.510321 76 6 0 -2.932005 -5.665897 2.795158 77 1 0 -3.601799 -6.432167 2.397400 78 1 0 -1.923685 -5.832402 2.407859 79 1 0 -2.909850 -5.777060 3.885271 80 7 0 -3.410589 -2.556026 -0.428341 81 1 0 -2.751072 -3.308398 -0.285951 82 1 0 -3.889722 -2.483472 -1.317028 83 6 0 -8.101855 0.845777 0.460229 84 8 0 -9.063072 1.585754 0.238031 85 6 0 -7.555612 0.666788 1.863105 86 1 0 -8.298934 0.132037 2.464351 87 1 0 -6.608853 0.122853 1.882912 88 1 0 -7.421249 1.654647 2.317008 89 7 0 -8.910343 -1.908510 -1.675162 90 1 0 -8.704032 -1.835324 -0.689668 91 1 0 -9.396724 -2.721936 -2.025146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0688690 0.0276819 0.0240072 Leave Link 202 at Sun Jan 5 01:33:11 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7611.4441978523 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6761 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.36D-11 GePol: Maximum weight of points = 0.20623 GePol: Number of points with low weight = 466 GePol: Fraction of low-weight points (<1% of avg) = 6.89% GePol: Cavity surface area = 857.935 Ang**2 GePol: Cavity volume = 971.868 Ang**3 Leave Link 301 at Sun Jan 5 01:33:11 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27267 LenP2D= 83634. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:33:12 2025, MaxMem= 4026531840 cpu: 21.8 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:33:12 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= -0.021540 0.051741 0.044062 Rot= 0.999986 0.003232 0.003600 -0.002220 Ang= 0.61 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.013591 0.012912 0.053195 Rot= 0.999999 0.000908 0.000653 -0.000588 Ang= 0.14 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.73D-01 Max alpha theta= 8.011 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 01:33:13 2025, MaxMem= 4026531840 cpu: 26.1 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137133363. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 6746. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 4222 1122. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 6746. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-13 for 3981 3933. E= -3298.58703981709 DIIS: error= 4.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.58703981709 IErMin= 1 ErrMin= 4.32D-03 ErrMax= 4.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-02 BMatP= 5.72D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.953 Goal= None Shift= 0.000 GapD= 85.953 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.95D-04 MaxDP=2.55D-02 OVMax= 4.19D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.95D-04 CP: 9.99D-01 E= -3298.67983032371 Delta-E= -0.092790506616 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.67983032371 IErMin= 2 ErrMin= 1.24D-03 ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-03 BMatP= 5.72D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: -0.360D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.355D-01 0.104D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=1.45D-02 DE=-9.28D-02 OVMax= 2.34D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.10D-04 CP: 9.99D-01 1.05D+00 E= -3298.67856410541 Delta-E= 0.001266218298 Rises=F Damp=F DIIS: error= 2.89D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.67983032371 IErMin= 2 ErrMin= 1.24D-03 ErrMax= 2.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-03 BMatP= 1.43D-03 IDIUse=3 WtCom= 1.57D-01 WtEn= 8.43D-01 Coeff-Com: -0.437D-01 0.672D+00 0.372D+00 Coeff-En: 0.000D+00 0.647D+00 0.353D+00 Coeff: -0.686D-02 0.651D+00 0.356D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.13D-05 MaxDP=1.15D-02 DE= 1.27D-03 OVMax= 1.84D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.90D-05 CP: 9.99D-01 1.07D+00 4.17D-01 E= -3298.68151321074 Delta-E= -0.002949105330 Rises=F Damp=F DIIS: error= 3.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68151321074 IErMin= 4 ErrMin= 3.60D-04 ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-05 BMatP= 1.43D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 Coeff-Com: -0.155D-01 0.184D+00 0.165D+00 0.666D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.154D-01 0.184D+00 0.164D+00 0.667D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=1.75D-03 DE=-2.95D-03 OVMax= 2.24D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 9.99D-01 1.08D+00 4.67D-01 8.13D-01 E= -3298.68156848022 Delta-E= -0.000055269475 Rises=F Damp=F DIIS: error= 8.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68156848022 IErMin= 5 ErrMin= 8.37D-05 ErrMax= 8.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 7.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-02 0.305D-01 0.518D-01 0.364D+00 0.557D+00 Coeff: -0.375D-02 0.305D-01 0.518D-01 0.364D+00 0.557D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=4.42D-04 DE=-5.53D-05 OVMax= 5.38D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.29D-06 CP: 9.99D-01 1.08D+00 4.70D-01 8.77D-01 7.72D-01 E= -3298.68157944399 Delta-E= -0.000010963777 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68157944399 IErMin= 6 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-07 BMatP= 1.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-03-0.999D-02 0.252D-02 0.762D-01 0.242D+00 0.689D+00 Coeff: 0.184D-03-0.999D-02 0.252D-02 0.762D-01 0.242D+00 0.689D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.11D-04 DE=-1.10D-05 OVMax= 1.76D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.98D-07 CP: 9.99D-01 1.08D+00 4.75D-01 8.96D-01 7.98D-01 CP: 7.47D-01 E= -3298.68158008237 Delta-E= -0.000000638378 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68158008237 IErMin= 7 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 7.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-03-0.834D-02-0.255D-02 0.159D-01 0.975D-01 0.401D+00 Coeff-Com: 0.496D+00 Coeff: 0.397D-03-0.834D-02-0.255D-02 0.159D-01 0.975D-01 0.401D+00 Coeff: 0.496D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.89D-07 MaxDP=6.57D-05 DE=-6.38D-07 OVMax= 1.10D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.09D-07 CP: 9.99D-01 1.08D+00 4.74D-01 8.97D-01 8.10D-01 CP: 8.00D-01 6.44D-01 E= -3298.68158022045 Delta-E= -0.000000138076 Rises=F Damp=F DIIS: error= 5.97D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68158022045 IErMin= 8 ErrMin= 5.97D-06 ErrMax= 5.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.343D-02-0.171D-02-0.465D-03 0.249D-01 0.141D+00 Coeff-Com: 0.288D+00 0.551D+00 Coeff: 0.200D-03-0.343D-02-0.171D-02-0.465D-03 0.249D-01 0.141D+00 Coeff: 0.288D+00 0.551D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=2.98D-05 DE=-1.38D-07 OVMax= 2.60D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 9.99D-01 1.08D+00 4.74D-01 8.98D-01 8.16D-01 CP: 8.12D-01 7.16D-01 7.64D-01 E= -3298.68158023540 Delta-E= -0.000000014958 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68158023540 IErMin= 9 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D-04-0.410D-03-0.469D-03-0.287D-02-0.315D-02 0.704D-02 Coeff-Com: 0.720D-01 0.298D+00 0.630D+00 Coeff: 0.396D-04-0.410D-03-0.469D-03-0.287D-02-0.315D-02 0.704D-02 Coeff: 0.720D-01 0.298D+00 0.630D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.39D-08 MaxDP=7.67D-06 DE=-1.50D-08 OVMax= 9.22D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.84D-08 CP: 9.99D-01 1.08D+00 4.75D-01 8.98D-01 8.17D-01 CP: 8.19D-01 7.35D-01 8.32D-01 7.64D-01 E= -3298.68158023739 Delta-E= -0.000000001990 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68158023739 IErMin=10 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 2.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-05 0.203D-03-0.244D-04-0.133D-02-0.443D-02-0.134D-01 Coeff-Com: -0.474D-03 0.708D-01 0.279D+00 0.670D+00 Coeff: -0.365D-05 0.203D-03-0.244D-04-0.133D-02-0.443D-02-0.134D-01 Coeff: -0.474D-03 0.708D-01 0.279D+00 0.670D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=2.12D-06 DE=-1.99D-09 OVMax= 3.03D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 9.99D-01 1.08D+00 4.75D-01 8.98D-01 8.17D-01 CP: 8.18D-01 7.43D-01 8.52D-01 8.23D-01 7.63D-01 E= -3298.68158023769 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.68158023769 IErMin=11 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-11 BMatP= 1.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-05 0.148D-03 0.142D-04-0.620D-03-0.247D-02-0.854D-02 Coeff-Com: -0.499D-02 0.231D-01 0.126D+00 0.408D+00 0.459D+00 Coeff: -0.471D-05 0.148D-03 0.142D-04-0.620D-03-0.247D-02-0.854D-02 Coeff: -0.499D-02 0.231D-01 0.126D+00 0.408D+00 0.459D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.38D-09 MaxDP=7.90D-07 DE=-2.98D-10 OVMax= 1.00D-06 Error on total polarization charges = 0.01327 SCF Done: E(RB3LYP) = -3298.68158024 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0283 KE= 3.207896921266D+03 PE=-2.299124563044D+04 EE= 8.873222931084D+03 Leave Link 502 at Sun Jan 5 01:34:35 2025, MaxMem= 4026531840 cpu: 1846.5 elap: 81.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:34:35 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= 42778 NPrTT= 267116 LenC2= 27267 LenP2D= 83634. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 308 Leave Link 701 at Sun Jan 5 01:34:38 2025, MaxMem= 4026531840 cpu: 70.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:34:38 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:34:51 2025, MaxMem= 4026531840 cpu: 308.5 elap: 13.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.77722722D+00-9.36835681D+00-5.92852476D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001642989 -0.003786465 0.000997328 2 6 0.009699166 0.002642350 -0.002054223 3 6 0.004129540 -0.003710754 -0.006281910 4 8 0.004297758 -0.001804842 -0.013472063 5 6 -0.004704074 -0.003878600 0.001273127 6 16 -0.002158849 -0.000998467 0.003014014 7 1 -0.000310593 0.000380877 -0.000145441 8 1 -0.000510159 0.001684657 -0.001203847 9 1 0.001458758 0.000315471 0.000161789 10 1 -0.000451500 -0.000426116 0.002058714 11 7 0.001650863 0.008508189 -0.004098543 12 6 -0.013971302 -0.007695488 0.002721349 13 6 0.010041042 -0.004135119 0.002425437 14 8 -0.003130710 0.001256468 0.000461458 15 6 0.000555819 0.003009469 -0.002281183 16 16 0.002793878 0.000071977 0.001968714 17 1 0.000058488 0.001604117 0.001423421 18 1 -0.000241205 0.000622617 0.000777729 19 1 0.001617151 0.000437784 -0.000531908 20 1 -0.001947524 0.001152651 -0.001241990 21 7 -0.001044794 -0.004196624 0.003739403 22 6 0.001222546 -0.000411734 -0.000651095 23 6 -0.005171606 0.003388927 0.000652594 24 8 -0.000977888 0.000318703 -0.000980622 25 6 -0.000408245 -0.000066579 -0.000827287 26 6 -0.000024375 -0.001275630 0.000525175 27 7 0.001538419 0.001615465 0.002139946 28 6 -0.000785089 -0.001520678 -0.002458889 29 6 -0.003709280 -0.004021652 -0.002032271 30 7 0.001070733 0.003508540 0.002439392 31 1 0.000504638 -0.000818306 0.000645759 32 1 0.000520023 -0.000907870 -0.000270311 33 1 -0.001248429 0.001571988 -0.001086129 34 1 0.000267399 -0.000343342 0.000082330 35 1 0.000769731 0.002159996 -0.000972035 36 1 0.000849807 0.000062204 -0.000302559 37 1 0.000754813 -0.000022736 -0.000033621 38 7 -0.001771597 0.000140686 0.004151269 39 6 -0.002066676 0.002311180 0.000934165 40 6 0.006891553 -0.005855425 -0.000794046 41 8 -0.003722316 0.000792883 -0.000349270 42 6 0.000976292 -0.001488462 -0.002907251 43 6 0.000955174 -0.000372930 0.003133778 44 7 0.001323430 -0.001685318 -0.000738675 45 6 -0.002103941 0.000412052 -0.004955804 46 6 0.001447540 0.003517552 0.000518082 47 7 0.001840351 0.000408121 0.002315250 48 1 -0.000348276 0.001599581 0.000065662 49 1 0.001351035 0.001459722 0.000236622 50 1 -0.000929605 -0.000478186 -0.000087717 51 1 0.001075338 0.000726762 0.001513268 52 1 -0.000931745 0.000687328 -0.000762351 53 1 -0.000495466 -0.000582748 0.000042734 54 1 0.000298245 0.000288747 0.000600043 55 30 -0.003076916 0.000812904 -0.002342669 56 6 -0.002789239 0.003099710 0.001339258 57 8 -0.001420988 -0.000396591 -0.001839144 58 6 0.000485170 0.000321011 0.000255052 59 1 -0.000366106 0.000176522 -0.000398405 60 1 -0.000321830 -0.000154582 0.000141292 61 1 -0.000505404 -0.000038691 0.000170837 62 7 0.000144361 0.000578305 0.008762850 63 1 0.000519943 -0.001587027 -0.001001640 64 1 -0.000827121 -0.000114955 -0.000775426 65 6 0.001523112 0.001714614 0.006465000 66 8 -0.001707552 0.000554145 -0.001716381 67 6 -0.000829538 0.000409300 -0.000071764 68 1 -0.000429589 -0.000380093 -0.000390958 69 1 0.000253370 -0.000221108 -0.000261717 70 1 0.000580625 0.000271530 -0.000798764 71 7 -0.005775633 0.000736004 0.003607660 72 1 0.002731660 -0.001004311 0.001476910 73 1 -0.000695780 -0.000196486 0.001707086 74 6 0.003624920 0.001431931 0.002660345 75 8 -0.002205228 0.000177752 -0.001077257 76 6 -0.000070346 0.000335623 -0.001699423 77 1 0.000013284 -0.000258392 0.000003920 78 1 0.000405264 0.000347173 0.000030387 79 1 0.000028489 0.000601665 -0.000054860 80 7 0.000730317 -0.000111849 -0.002182973 81 1 -0.000415164 -0.000379177 -0.001126976 82 1 0.000430430 -0.000234335 0.000699777 83 6 -0.000448420 0.000966109 0.002055738 84 8 0.002423217 -0.002690682 -0.003781935 85 6 0.001170146 0.000411447 0.000325799 86 1 0.000444025 -0.000650545 0.000301395 87 1 0.000360954 -0.000482957 0.000885790 88 1 0.000101913 -0.000756227 -0.000547474 89 7 -0.001447105 0.001410911 -0.000801347 90 1 -0.000813734 -0.000356196 0.000220271 91 1 -0.000262788 -0.000515441 0.000262235 ------------------------------------------------------------------- Cartesian Forces: Max 0.013971302 RMS 0.002499122 Leave Link 716 at Sun Jan 5 01:34:51 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105110356 RMS 0.008683057 Search for a local minimum. Step number 92 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .86831D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.21249481 RMS(Int)= 0.00475798 Iteration 2 RMS(Cart)= 0.01921088 RMS(Int)= 0.00003053 Iteration 3 RMS(Cart)= 0.00010765 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 87 86 89 91 85 DE= 4.89D-04 DEPred=-5.22D-04 R=-9.36D-01 Trust test=-9.36D-01 RLast= 6.78D-01 DXMaxT set to 1.07D-01 ITU= -1 -1 0 0 0 0 0 1 1 1 1 -1 -1 1 1 1 0 0 1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 ITU= -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 ITU= 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82728. Iteration 1 RMS(Cart)= 0.22762478 RMS(Int)= 0.00496191 Iteration 2 RMS(Cart)= 0.01865742 RMS(Int)= 0.00013135 Iteration 3 RMS(Cart)= 0.00013378 RMS(Int)= 0.00012328 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012328 ITry= 1 IFail=0 DXMaxC= 1.15D+00 DCOld= 1.00D+10 DXMaxT= 1.07D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75560 -0.00001 -0.00020 0.00000 0.01212 2.76772 R2 1.91102 0.00025 0.00042 0.00000 0.00111 1.91214 R3 2.57768 -0.00077 -0.00171 0.00000 0.00791 2.58559 R4 2.89472 0.00109 0.00000 0.00000 0.00820 2.90292 R5 2.91714 -0.00174 0.00158 0.00000 -0.03224 2.88491 R6 2.06200 0.00057 0.00129 0.00000 0.00268 2.06468 R7 2.35000 0.00169 0.00150 0.00000 0.01346 2.36346 R8 2.53300 0.00005 -0.00159 0.00000 -0.00014 2.53285 R9 3.49578 0.00057 0.00205 0.00000 0.00874 3.50452 R10 2.06668 0.00007 0.00005 0.00000 -0.00094 2.06574 R11 2.06597 -0.00023 0.00009 0.00000 -0.00524 2.06073 R12 4.42450 -0.00256 -0.00497 0.00000 0.02223 4.44673 R13 2.76154 0.00024 0.00123 0.00000 -0.03404 2.72749 R14 1.92175 0.00037 0.00049 0.00000 0.00390 1.92565 R15 2.57135 0.00009 -0.00027 0.00000 -0.00825 2.56309 R16 2.91945 -0.00110 -0.00147 0.00000 -0.01822 2.90122 R17 2.91672 -0.00155 -0.00315 0.00000 0.00830 2.92503 R18 2.06150 -0.00020 -0.00055 0.00000 -0.00237 2.05912 R19 2.32705 -0.00147 0.00004 0.00000 -0.00308 2.32396 R20 2.56808 0.00055 -0.00256 0.00000 0.00301 2.57109 R21 3.49423 0.00147 0.00292 0.00000 0.01001 3.50424 R22 2.06867 0.00004 0.00013 0.00000 0.00020 2.06887 R23 2.06524 -0.00021 -0.00114 0.00000 -0.00108 2.06416 R24 4.41953 -0.00264 -0.00960 0.00000 -0.00691 4.41262 R25 2.74880 0.00025 0.00013 0.00000 -0.00436 2.74443 R26 1.91223 -0.00005 -0.00016 0.00000 -0.00141 1.91082 R27 2.59036 -0.00054 -0.00214 0.00000 0.00353 2.59390 R28 2.91097 0.00088 0.00045 0.00000 -0.00582 2.90515 R29 2.93631 0.00026 -0.00017 0.00000 -0.00033 2.93598 R30 2.06846 -0.00026 -0.00038 0.00000 0.00028 2.06874 R31 2.33753 0.00043 0.00008 0.00000 0.00141 2.33894 R32 2.53998 0.00050 0.00025 0.00000 -0.00176 2.53822 R33 2.82277 -0.00033 0.00052 0.00000 0.00239 2.82515 R34 2.07393 -0.00021 -0.00017 0.00000 0.00341 2.07734 R35 2.07017 -0.00015 -0.00055 0.00000 -0.00104 2.06913 R36 2.61567 0.00064 0.00146 0.00000 -0.00024 2.61543 R37 2.59296 -0.00079 -0.00062 0.00000 -0.00415 2.58881 R38 2.55092 0.00047 0.00118 0.00000 0.00852 2.55944 R39 1.91238 0.00008 0.00045 0.00000 0.00495 1.91733 R40 2.61375 -0.00092 -0.00062 0.00000 -0.00927 2.60448 R41 2.04093 0.00005 0.00016 0.00000 -0.00105 2.03988 R42 2.50501 0.00025 0.00001 0.00000 0.00536 2.51037 R43 2.04043 -0.00007 -0.00004 0.00000 0.00039 2.04082 R44 3.99233 0.00001 0.01321 0.00000 0.00852 4.00085 R45 2.74442 0.00052 -0.00024 0.00000 -0.00648 2.73795 R46 1.93013 -0.00043 -0.00080 0.00000 -0.00220 1.92792 R47 2.58839 -0.00003 0.00016 0.00000 0.00600 2.59439 R48 2.91752 0.00013 0.00029 0.00000 -0.01121 2.90631 R49 2.92854 0.00024 0.00078 0.00000 -0.00615 2.92240 R50 2.06985 -0.00014 -0.00036 0.00000 -0.00011 2.06974 R51 2.32829 -0.00018 -0.00011 0.00000 -0.00123 2.32705 R52 2.55086 -0.00014 -0.00013 0.00000 0.00028 2.55114 R53 2.82167 0.00005 0.00110 0.00000 -0.00296 2.81871 R54 2.07124 0.00008 -0.00017 0.00000 0.00117 2.07241 R55 2.06717 -0.00006 -0.00049 0.00000 0.00383 2.07099 R56 2.61846 0.00045 -0.00003 0.00000 -0.00413 2.61433 R57 2.58895 -0.00026 0.00170 0.00000 0.01288 2.60182 R58 2.55621 0.00014 -0.00102 0.00000 -0.00828 2.54794 R59 1.91222 0.00013 0.00033 0.00000 -0.00223 1.90999 R60 2.61281 -0.00057 -0.00032 0.00000 -0.00231 2.61050 R61 2.03872 0.00023 0.00033 0.00000 0.00076 2.03948 R62 2.50642 -0.00009 0.00039 0.00000 -0.00015 2.50626 R63 2.03989 0.00006 0.00009 0.00000 -0.00020 2.03969 R64 4.01383 -0.00147 0.00145 0.00000 0.04042 4.05425 R65 2.32932 0.00001 0.00035 0.00000 -0.00370 2.32562 R66 2.86977 0.00009 0.00003 0.00000 0.00166 2.87143 R67 2.06766 -0.00002 -0.00027 0.00000 -0.00008 2.06758 R68 2.06593 0.00001 -0.00006 0.00000 -0.00021 2.06572 R69 2.06921 0.00009 0.00045 0.00000 0.00076 2.06997 R70 1.90954 -0.00033 -0.00043 0.00000 -0.00415 1.90538 R71 1.91425 -0.00014 -0.00011 0.00000 0.00015 1.91440 R72 2.33172 -0.00002 0.00055 0.00000 0.00393 2.33564 R73 2.87391 -0.00008 0.00000 0.00000 -0.00073 2.87318 R74 2.06929 -0.00007 -0.00031 0.00000 0.00107 2.07037 R75 2.06629 -0.00002 0.00003 0.00000 -0.00194 2.06436 R76 2.06877 0.00003 0.00021 0.00000 -0.00054 2.06823 R77 1.92319 -0.00027 -0.00006 0.00000 -0.00460 1.91859 R78 1.91211 -0.00004 -0.00014 0.00000 -0.00318 1.90893 R79 2.32412 0.00031 0.00083 0.00000 -0.00157 2.32255 R80 2.86544 -0.00013 -0.00021 0.00000 0.00207 2.86751 R81 2.06507 0.00004 0.00077 0.00000 0.00060 2.06568 R82 2.06604 0.00006 -0.00027 0.00000 -0.00103 2.06501 R83 2.07090 0.00005 -0.00031 0.00000 -0.00009 2.07081 R84 1.91007 -0.00004 -0.00003 0.00000 -0.00035 1.90972 R85 1.91160 -0.00005 -0.00007 0.00000 0.00116 1.91275 R86 2.32912 -0.00010 0.00002 0.00000 0.00138 2.33050 R87 2.86890 0.00001 0.00027 0.00000 -0.00367 2.86523 R88 2.07123 0.00001 0.00034 0.00000 -0.00082 2.07042 R89 2.06417 -0.00015 -0.00007 0.00000 -0.00054 2.06364 R90 2.06744 -0.00001 -0.00054 0.00000 0.00206 2.06950 R91 1.90812 -0.00008 -0.00014 0.00000 -0.00056 1.90756 R92 1.91013 0.00001 0.00007 0.00000 -0.00086 1.90927 A1 2.04963 -0.00081 -0.00279 0.00000 -0.01293 2.03670 A2 2.14023 0.00049 -0.00094 0.00000 0.01895 2.15918 A3 2.09034 0.00032 0.00482 0.00000 -0.00621 2.08413 A4 1.86977 0.00054 0.00035 0.00000 -0.03005 1.83973 A5 1.94227 0.00054 -0.00199 0.00000 0.01720 1.95947 A6 1.86027 -0.00037 0.00353 0.00000 -0.00510 1.85517 A7 1.94674 -0.00298 -0.00023 0.00000 0.00449 1.95123 A8 1.93607 0.00126 -0.00020 0.00000 0.01626 1.95233 A9 1.90681 0.00112 -0.00128 0.00000 -0.00317 1.90364 A10 2.09861 -0.00114 -0.00117 0.00000 -0.02562 2.07300 A11 2.04324 0.00077 0.00194 0.00000 0.00868 2.05192 A12 2.14058 0.00039 -0.00053 0.00000 0.01626 2.15684 A13 1.95971 0.00216 0.00289 0.00000 -0.00664 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0.00019 -0.00174 0.00000 0.02885 -3.11710 D114 -0.00242 -0.00016 -0.00175 0.00000 0.02611 0.02369 D115 3.14360 -0.00051 0.00015 0.00000 -0.01655 3.12706 D116 -3.16171 0.00034 -0.00047 0.00000 0.03250 -3.12922 D117 -0.01569 -0.00000 0.00143 0.00000 -0.01016 -0.02585 D118 0.00862 0.00060 0.00027 0.00000 0.01880 0.02742 D119 -2.94181 0.00114 0.00848 0.00000 0.03279 -2.90901 D120 3.14517 -0.00020 0.00069 0.00000 -0.01057 3.13461 D121 0.19474 0.00035 0.00890 0.00000 0.00343 0.19817 D122 -0.00372 -0.00026 0.00092 0.00000 -0.02733 -0.03105 D123 2.95311 -0.00105 -0.01187 0.00000 -0.05189 2.90121 D124 -3.14983 0.00010 -0.00103 0.00000 0.01637 -3.13347 D125 -0.19301 -0.00070 -0.01382 0.00000 -0.00820 -0.20121 D126 -0.66228 -0.00342 -0.01234 0.00000 -0.03470 -0.69699 D127 -3.05571 0.00169 -0.03095 0.00000 -0.05188 -3.10759 D128 1.26870 -0.00041 -0.04203 0.00000 -0.04007 1.22863 D129 2.70387 -0.00270 0.00007 0.00000 -0.01222 2.69165 D130 0.31045 0.00241 -0.01854 0.00000 -0.02940 0.28105 D131 -1.64833 0.00030 -0.02962 0.00000 -0.01759 -1.66592 D132 1.52196 0.00004 0.00994 0.00000 -0.02444 1.49752 D133 -0.64814 0.00001 0.00906 0.00000 -0.02560 -0.67373 D134 -2.73446 0.00003 0.01086 0.00000 -0.03072 -2.76518 D135 -1.87987 -0.00002 -0.00309 0.00000 -0.04307 -1.92294 D136 2.23322 -0.00004 -0.00397 0.00000 -0.04423 2.18899 D137 0.14689 -0.00002 -0.00217 0.00000 -0.04935 0.09754 D138 0.12020 -0.00007 -0.00012 0.00000 0.00780 0.12800 D139 -3.05193 0.00009 0.00164 0.00000 0.01291 -3.03902 D140 3.00198 -0.00005 -0.01330 0.00000 -0.01172 2.99026 D141 -0.17016 0.00011 -0.01154 0.00000 -0.00661 -0.17676 D142 -3.05624 0.00000 -0.00464 0.00000 0.06648 -2.98975 D143 0.09673 0.00007 -0.00439 0.00000 0.01480 0.11153 D144 -0.85937 -0.00006 -0.00368 0.00000 0.05898 -0.80039 D145 2.29360 0.00001 -0.00342 0.00000 0.00729 2.30089 D146 1.19342 0.00002 -0.00568 0.00000 0.06891 1.26232 D147 -1.93680 0.00008 -0.00543 0.00000 0.01722 -1.91958 D148 -1.01746 0.00016 -0.01679 0.00000 -0.00457 -1.02203 D149 1.08416 -0.00002 -0.01110 0.00000 -0.00453 1.07963 D150 3.09866 0.00007 -0.01123 0.00000 -0.00753 3.09113 D151 3.04196 0.00008 -0.01758 0.00000 -0.00468 3.03728 D152 -1.13961 -0.00009 -0.01188 0.00000 -0.00464 -1.14425 D153 0.87490 0.00000 -0.01201 0.00000 -0.00764 0.86726 D154 1.03412 0.00007 -0.01706 0.00000 -0.00511 1.02901 D155 -3.14745 -0.00011 -0.01137 0.00000 -0.00507 3.13067 D156 -1.13294 -0.00002 -0.01150 0.00000 -0.00807 -1.14102 D157 -0.02222 0.00006 0.01246 0.00000 0.02648 0.00426 D158 -3.16258 -0.00002 -0.00861 0.00000 0.01635 3.13695 D159 3.13118 0.00012 0.01273 0.00000 -0.02732 3.10386 D160 -0.00918 0.00004 -0.00834 0.00000 -0.03746 -0.04663 D161 -1.36191 -0.00067 -0.06757 0.00000 -0.10266 -1.46456 D162 1.74446 -0.00076 -0.06573 0.00000 -0.11305 1.63141 D163 2.80977 -0.00026 -0.07057 0.00000 -0.10357 2.70620 D164 -0.36705 -0.00034 -0.06873 0.00000 -0.11396 -0.48100 D165 0.76814 -0.00026 -0.07141 0.00000 -0.10188 0.66626 D166 -2.40868 -0.00035 -0.06957 0.00000 -0.11227 -2.52095 D167 3.11806 -0.00015 -0.00025 0.00000 0.00651 3.12457 D168 -0.04535 -0.00009 0.00667 0.00000 0.00211 -0.04324 D169 0.00416 -0.00006 -0.00180 0.00000 0.01423 0.01840 D170 3.12393 0.00000 0.00512 0.00000 0.00983 3.13377 D171 -3.11437 0.00028 -0.00027 0.00000 -0.00924 -3.12362 D172 -0.00500 -0.00003 0.00376 0.00000 0.02292 0.01791 D173 -0.00270 0.00023 0.00120 0.00000 -0.01860 -0.02130 D174 3.10667 -0.00008 0.00523 0.00000 0.01356 3.12023 D175 -0.00426 -0.00013 0.00181 0.00000 -0.00474 -0.00900 D176 3.13506 0.00011 0.00144 0.00000 -0.01408 3.12098 D177 -3.12431 -0.00020 -0.00501 0.00000 -0.00024 -3.12455 D178 0.01500 0.00004 -0.00539 0.00000 -0.00958 0.00542 D179 0.00023 -0.00031 -0.00015 0.00000 0.01612 0.01636 D180 -3.09198 -0.00061 -0.01445 0.00000 0.02504 -3.06694 D181 -3.11144 -0.00003 -0.00388 0.00000 -0.01374 -3.12518 D182 0.07953 -0.00033 -0.01819 0.00000 -0.00482 0.07471 D183 0.00247 0.00027 -0.00102 0.00000 -0.00688 -0.00441 D184 3.09241 0.00042 0.01510 0.00000 -0.01291 3.07950 D185 -3.13678 0.00002 -0.00064 0.00000 0.00276 -3.13402 D186 -0.04684 0.00017 0.01548 0.00000 -0.00328 -0.05012 D187 1.46385 0.00175 0.10529 0.00000 0.19709 1.66095 D188 -2.49168 -0.00186 0.10638 0.00000 0.11423 -2.37745 D189 -0.51485 0.00028 0.09806 0.00000 0.14842 -0.36643 D190 -1.61709 0.00147 0.08701 0.00000 0.20592 -1.41117 D191 0.71056 -0.00214 0.08810 0.00000 0.12305 0.83362 D192 2.68739 -0.00001 0.07978 0.00000 0.15725 2.84464 D193 -2.22085 -0.00008 -0.02485 0.00000 -0.04829 -2.26913 D194 -0.09904 0.00002 -0.02226 0.00000 -0.04492 -0.14396 D195 2.02059 0.00002 -0.02399 0.00000 -0.04141 1.97918 D196 0.91859 -0.00003 -0.02071 0.00000 -0.04581 0.87278 D197 3.04040 0.00007 -0.01812 0.00000 -0.04245 2.99795 D198 -1.12316 0.00007 -0.01985 0.00000 -0.03894 -1.16209 D199 -2.11809 -0.00010 -0.01331 0.00000 -0.03274 -2.15082 D200 0.00267 -0.00005 -0.01265 0.00000 -0.03172 -0.02905 D201 2.12663 -0.00013 -0.01400 0.00000 -0.02786 2.09877 D202 1.02973 0.00007 -0.01595 0.00000 -0.07121 0.95852 D203 3.15049 0.00012 -0.01529 0.00000 -0.07020 3.08029 D204 -1.00874 0.00003 -0.01664 0.00000 -0.06634 -1.07508 D205 -2.42063 -0.00006 0.06252 0.00000 0.02685 -2.39378 D206 -0.29338 0.00004 0.06261 0.00000 0.02345 -0.26993 D207 1.81230 0.00013 0.06680 0.00000 0.03667 1.84897 D208 0.72803 -0.00011 0.05790 0.00000 0.04263 0.77066 D209 2.85529 -0.00001 0.05799 0.00000 0.03923 2.89452 D210 -1.32222 0.00007 0.06219 0.00000 0.05245 -1.26977 D211 -1.89598 -0.00010 0.04006 0.00000 0.00764 -1.88834 D212 0.22014 -0.00007 0.03655 0.00000 0.01347 0.23361 D213 2.34954 -0.00002 0.03869 0.00000 0.01195 2.36149 D214 1.21530 0.00005 0.04178 0.00000 0.01314 1.22844 D215 -2.95177 0.00007 0.03826 0.00000 0.01897 -2.93280 D216 -0.82237 0.00012 0.04040 0.00000 0.01745 -0.80492 Item Value Threshold Converged? Maximum Force 0.105110 0.000450 NO RMS Force 0.008683 0.000300 NO Maximum Displacement 1.153121 0.001800 NO RMS Displacement 0.233738 0.001200 NO Predicted change in Energy=-7.427954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:34:51 2025, MaxMem= 4026531840 cpu: 3.3 elap: 0.3 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.047584 4.968807 -0.510614 2 6 0 1.793694 5.046265 -1.263511 3 6 0 1.394960 6.529602 -1.240843 4 8 0 1.344411 7.122669 -0.140870 5 6 0 0.705046 4.157450 -0.667321 6 16 0 -0.798368 4.083988 -1.750637 7 1 0 3.106527 5.524901 0.332679 8 1 0 2.021688 4.701704 -2.274959 9 1 0 1.109481 3.148559 -0.551011 10 1 0 0.441522 4.529125 0.323431 11 7 0 -0.504914 8.933814 0.568655 12 6 0 -1.482985 8.120171 1.250236 13 6 0 -0.896301 7.457476 2.504694 14 8 0 -1.386582 7.598915 3.623623 15 6 0 -2.051944 7.072862 0.262666 16 16 0 -3.275139 5.855549 0.941351 17 1 0 0.229297 8.448935 0.054641 18 1 0 -2.276092 8.781648 1.597721 19 1 0 -2.537896 7.622585 -0.549888 20 1 0 -1.218030 6.512692 -0.166205 21 7 0 -2.717748 -3.543333 1.952279 22 6 0 -3.086662 -2.142781 1.845004 23 6 0 -3.858966 -1.864547 0.545178 24 8 0 -4.705384 -0.962351 0.505731 25 6 0 -1.800767 -1.277916 1.955986 26 6 0 -2.048994 0.193232 1.860305 27 7 0 -2.651937 0.952914 2.847659 28 6 0 -1.817812 1.070905 0.834161 29 6 0 -2.757682 2.229408 2.407462 30 7 0 -2.278795 2.325041 1.172047 31 1 0 -1.737200 -3.784941 2.003263 32 1 0 -3.779475 -1.881166 2.651231 33 1 0 -1.304521 -1.540947 2.900957 34 1 0 -1.114211 -1.551678 1.148162 35 1 0 -2.954613 0.612833 3.754389 36 1 0 -1.380234 0.874802 -0.132946 37 1 0 -3.204596 3.029713 2.978499 38 7 0 -7.469078 0.182764 -0.428699 39 6 0 -7.788162 0.379293 -1.828254 40 6 0 -8.617166 -0.750966 -2.461150 41 8 0 -8.809969 -0.770293 -3.677232 42 6 0 -6.507935 0.601481 -2.666830 43 6 0 -5.692642 1.770901 -2.227946 44 7 0 -5.939731 3.071855 -2.628416 45 6 0 -4.626367 1.863224 -1.361816 46 6 0 -5.038207 3.881693 -2.037352 47 7 0 -4.221503 3.180261 -1.262789 48 1 0 -6.639313 -0.364633 -0.199180 49 1 0 -8.428408 1.266673 -1.875503 50 1 0 -5.877094 -0.292849 -2.596834 51 1 0 -6.811607 0.690760 -3.716048 52 1 0 -6.658262 3.368077 -3.274577 53 1 0 -4.135934 1.073123 -0.814102 54 1 0 -5.000404 4.948332 -2.198171 55 30 0 -2.537531 3.940177 -0.172110 56 6 0 4.076032 4.125890 -0.832879 57 8 0 4.046032 3.383640 -1.814053 58 6 0 5.270119 4.163139 0.106075 59 1 0 6.182936 4.280340 -0.485639 60 1 0 5.223483 4.963949 0.848684 61 1 0 5.343448 3.202231 0.626784 62 7 0 1.182647 7.132890 -2.418741 63 1 0 1.175421 6.620536 -3.287119 64 1 0 0.935750 8.115024 -2.446012 65 6 0 -0.504197 10.289428 0.612704 66 8 0 -1.326014 10.951042 1.256522 67 6 0 0.617025 10.969724 -0.156547 68 1 0 1.176952 11.612229 0.531920 69 1 0 1.309292 10.271557 -0.632670 70 1 0 0.174891 11.617368 -0.920040 71 7 0 0.218644 6.713096 2.272479 72 1 0 0.661937 6.689345 1.359401 73 1 0 0.701229 6.292131 3.053711 74 6 0 -3.665857 -4.487034 2.259901 75 8 0 -4.855791 -4.187911 2.331462 76 6 0 -3.162950 -5.892557 2.532229 77 1 0 -3.826811 -6.603244 2.033127 78 1 0 -2.137109 -6.063083 2.196535 79 1 0 -3.217508 -6.089953 3.608748 80 7 0 -3.524529 -2.620265 -0.513664 81 1 0 -2.889038 -3.399425 -0.412004 82 1 0 -4.006387 -2.491997 -1.394502 83 6 0 -8.032224 0.951111 0.559904 84 8 0 -8.935991 1.765468 0.357587 85 6 0 -7.487375 0.709036 1.953979 86 1 0 -8.248217 0.184912 2.542868 87 1 0 -6.563949 0.126105 1.951848 88 1 0 -7.311984 1.676299 2.436638 89 7 0 -9.054661 -1.706940 -1.614258 90 1 0 -8.843542 -1.663212 -0.628114 91 1 0 -9.607746 -2.472528 -1.973087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0697309 0.0274077 0.0235723 Leave Link 202 at Sun Jan 5 01:34:51 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7602.1562305702 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6766 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.34D-11 GePol: Maximum weight of points = 0.20631 GePol: Number of points with low weight = 486 GePol: Fraction of low-weight points (<1% of avg) = 7.18% GePol: Cavity surface area = 856.128 Ang**2 GePol: Cavity volume = 968.487 Ang**3 Leave Link 301 at Sun Jan 5 01:34:51 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 27114 LenP2D= 83248. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 794 788 794 794 794 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:34:52 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:34:52 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.013598 0.022753 0.115762 Rot= 0.999979 0.003627 0.005301 -0.001265 Ang= 0.75 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.033146 -0.030649 0.056020 Rot= 0.999999 -0.000077 0.000635 0.001120 Ang= -0.15 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.73D-01 Max alpha theta= 5.125 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 01:34:54 2025, MaxMem= 4026531840 cpu: 26.0 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137336268. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 6760. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 6518 5357. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 6760. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 5549 5542. E= -3298.59731398599 DIIS: error= 3.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.59731398599 IErMin= 1 ErrMin= 3.91D-03 ErrMax= 3.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-02 BMatP= 4.79D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.994 Goal= None Shift= 0.000 GapD= 85.994 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.47D-04 MaxDP=2.95D-02 OVMax= 3.54D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.47D-04 CP: 9.99D-01 E= -3298.67689731119 Delta-E= -0.079583325200 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.67689731119 IErMin= 2 ErrMin= 1.22D-03 ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 4.79D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: -0.408D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.403D-01 0.104D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=9.83D-05 MaxDP=1.40D-02 DE=-7.96D-02 OVMax= 2.20D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.57D-05 CP: 9.99D-01 1.05D+00 E= -3298.67598467749 Delta-E= 0.000912633694 Rises=F Damp=F DIIS: error= 2.74D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3298.67689731119 IErMin= 2 ErrMin= 1.22D-03 ErrMax= 2.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-03 BMatP= 1.12D-03 IDIUse=3 WtCom= 1.60D-01 WtEn= 8.40D-01 Coeff-Com: -0.451D-01 0.674D+00 0.371D+00 Coeff-En: 0.000D+00 0.639D+00 0.361D+00 Coeff: -0.723D-02 0.645D+00 0.363D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.28D-05 MaxDP=1.18D-02 DE= 9.13D-04 OVMax= 1.76D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.55D-05 CP: 9.99D-01 1.07D+00 4.11D-01 E= -3298.67824238722 Delta-E= -0.002257709724 Rises=F Damp=F DIIS: error= 4.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.67824238722 IErMin= 4 ErrMin= 4.01D-04 ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-05 BMatP= 1.12D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 Coeff-Com: -0.160D-01 0.186D+00 0.178D+00 0.651D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.159D-01 0.186D+00 0.177D+00 0.653D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=1.90D-03 DE=-2.26D-03 OVMax= 2.93D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.61D-06 CP: 9.99D-01 1.08D+00 4.78D-01 8.24D-01 E= -3298.67829584863 Delta-E= -0.000053461406 Rises=F Damp=F DIIS: error= 7.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.67829584863 IErMin= 5 ErrMin= 7.62D-05 ErrMax= 7.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 7.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-02 0.299D-01 0.592D-01 0.366D+00 0.549D+00 Coeff: -0.381D-02 0.299D-01 0.592D-01 0.366D+00 0.549D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.06D-06 MaxDP=4.89D-04 DE=-5.35D-05 OVMax= 6.15D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.70D-06 CP: 9.99D-01 1.08D+00 4.78D-01 8.85D-01 7.05D-01 E= -3298.67830547261 Delta-E= -0.000009623986 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.67830547261 IErMin= 6 ErrMin= 2.56D-05 ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-07 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-03-0.989D-02 0.366D-02 0.695D-01 0.226D+00 0.711D+00 Coeff: 0.237D-03-0.989D-02 0.366D-02 0.695D-01 0.226D+00 0.711D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=1.28D-04 DE=-9.62D-06 OVMax= 1.99D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.61D-07 CP: 9.99D-01 1.08D+00 4.83D-01 9.01D-01 7.44D-01 CP: 7.39D-01 E= -3298.67830593624 Delta-E= -0.000000463626 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.67830593624 IErMin= 7 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 5.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-03-0.802D-02-0.184D-02 0.165D-01 0.972D-01 0.422D+00 Coeff-Com: 0.474D+00 Coeff: 0.390D-03-0.802D-02-0.184D-02 0.165D-01 0.972D-01 0.422D+00 Coeff: 0.474D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.06D-07 MaxDP=6.33D-05 DE=-4.64D-07 OVMax= 8.16D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.38D-07 CP: 9.99D-01 1.08D+00 4.83D-01 9.02D-01 7.54D-01 CP: 8.05D-01 6.33D-01 E= -3298.67830604171 Delta-E= -0.000000105476 Rises=F Damp=F DIIS: error= 5.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.67830604171 IErMin= 8 ErrMin= 5.52D-06 ErrMax= 5.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03-0.338D-02-0.166D-02-0.452D-03 0.253D-01 0.152D+00 Coeff-Com: 0.278D+00 0.550D+00 Coeff: 0.202D-03-0.338D-02-0.166D-02-0.452D-03 0.253D-01 0.152D+00 Coeff: 0.278D+00 0.550D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=2.22D-05 DE=-1.05D-07 OVMax= 2.22D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 9.99D-01 1.08D+00 4.83D-01 9.03D-01 7.58D-01 CP: 8.12D-01 7.09D-01 7.63D-01 E= -3298.67830605270 Delta-E= -0.000000010992 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.67830605270 IErMin= 9 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-04-0.347D-03-0.518D-03-0.303D-02-0.350D-02 0.585D-02 Coeff-Com: 0.614D-01 0.279D+00 0.661D+00 Coeff: 0.359D-04-0.347D-03-0.518D-03-0.303D-02-0.350D-02 0.585D-02 Coeff: 0.614D-01 0.279D+00 0.661D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.57D-08 MaxDP=5.13D-06 DE=-1.10D-08 OVMax= 1.09D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 9.99D-01 1.08D+00 4.83D-01 9.03D-01 7.59D-01 CP: 8.19D-01 7.23D-01 8.37D-01 8.35D-01 E= -3298.67830605371 Delta-E= -0.000000001004 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.67830605371 IErMin=10 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-05 0.205D-03-0.472D-04-0.128D-02-0.411D-02-0.130D-01 Coeff-Com: -0.209D-02 0.646D-01 0.292D+00 0.664D+00 Coeff: -0.446D-05 0.205D-03-0.472D-04-0.128D-02-0.411D-02-0.130D-01 Coeff: -0.209D-02 0.646D-01 0.292D+00 0.664D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=1.52D-06 DE=-1.00D-09 OVMax= 3.04D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 9.99D-01 1.08D+00 4.83D-01 9.03D-01 7.59D-01 CP: 8.19D-01 7.31D-01 8.56D-01 8.81D-01 7.63D-01 E= -3298.67830605397 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.67830605397 IErMin=11 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-05 0.138D-03 0.243D-05-0.560D-03-0.216D-02-0.783D-02 Coeff-Com: -0.479D-02 0.208D-01 0.129D+00 0.383D+00 0.483D+00 Coeff: -0.466D-05 0.138D-03 0.243D-05-0.560D-03-0.216D-02-0.783D-02 Coeff: -0.479D-02 0.208D-01 0.129D+00 0.383D+00 0.483D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.75D-09 MaxDP=6.44D-07 DE=-2.56D-10 OVMax= 7.85D-07 Error on total polarization charges = 0.01324 SCF Done: E(RB3LYP) = -3298.67830605 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0283 KE= 3.207941449186D+03 PE=-2.297276841981D+04 EE= 8.863992433995D+03 Leave Link 502 at Sun Jan 5 01:36:14 2025, MaxMem= 4026531840 cpu: 1830.3 elap: 80.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:36:14 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= 42778 NPrTT= 267116 LenC2= 27114 LenP2D= 83248. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 318 Leave Link 701 at Sun Jan 5 01:36:18 2025, MaxMem= 4026531840 cpu: 71.5 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:36:18 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:36:30 2025, MaxMem= 4026531840 cpu: 307.8 elap: 12.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.58498882D+00-9.75689100D+00-9.18471630D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001209617 -0.002874000 0.001072946 2 6 0.009490048 0.003192108 -0.002399690 3 6 0.004644238 -0.005369029 -0.007449727 4 8 0.007973081 -0.002364599 -0.019080839 5 6 -0.004723681 -0.004307308 0.001016585 6 16 -0.001364294 -0.000984801 0.003163794 7 1 -0.000050385 -0.000103647 -0.000129445 8 1 -0.000626370 0.001816976 -0.000863305 9 1 0.001463566 0.000471408 0.000144374 10 1 -0.000666186 -0.000173846 0.002117591 11 7 -0.000520312 0.009985258 -0.005737035 12 6 -0.012413906 -0.007811397 0.004231788 13 6 0.010816167 -0.004121046 0.002109446 14 8 -0.003770499 0.001126371 0.001898252 15 6 -0.000025873 0.002644286 -0.002622308 16 16 0.002793478 0.001453103 0.001945803 17 1 -0.000286024 0.001805566 0.003380563 18 1 -0.000429139 0.000774707 0.000582069 19 1 0.001483917 0.000353397 -0.000699803 20 1 -0.002235798 0.000805636 -0.001146608 21 7 -0.000940698 -0.003931999 0.003224957 22 6 0.001205957 -0.000580326 -0.000596543 23 6 -0.004183210 0.003060855 0.000525924 24 8 -0.001001059 0.000295616 -0.000693542 25 6 -0.000670689 0.000224129 -0.000501018 26 6 -0.000029066 -0.001293094 0.000773486 27 7 0.001537535 0.001438287 0.001685614 28 6 -0.000715359 -0.001468104 -0.002680379 29 6 -0.003596602 -0.003959472 -0.002177561 30 7 0.001028492 0.003489019 0.002251849 31 1 0.000426226 -0.000914809 0.000595472 32 1 0.000320827 -0.001009924 -0.000162180 33 1 -0.001140531 0.001632034 -0.000855765 34 1 0.000221020 -0.000422302 -0.000094859 35 1 0.000844038 0.002177121 -0.001067023 36 1 0.000788043 0.000030398 -0.000264879 37 1 0.000702710 -0.000049180 -0.000043109 38 7 -0.001887467 0.000186688 0.004081225 39 6 -0.001879291 0.002443219 0.000847429 40 6 0.006383998 -0.006112043 -0.000806411 41 8 -0.003568742 0.001019295 -0.000449697 42 6 0.000843338 -0.001467300 -0.002661345 43 6 0.000996800 -0.000424014 0.003152960 44 7 0.000917458 -0.001841563 -0.000436254 45 6 -0.001891031 0.000406809 -0.005340679 46 6 0.001818886 0.003577244 0.000488662 47 7 0.001187105 0.000592589 0.002334893 48 1 -0.000022838 0.001423558 0.000172798 49 1 0.001353230 0.001405588 0.000190252 50 1 -0.001033810 -0.000355516 0.000050674 51 1 0.001057401 0.000546990 0.001466180 52 1 -0.000771450 0.000623344 -0.000733874 53 1 -0.000659255 -0.000472983 -0.000045561 54 1 0.000216517 0.000247028 0.000520251 55 30 -0.002636816 0.000158732 -0.002222160 56 6 -0.002406831 0.002665934 0.001026922 57 8 -0.001412311 -0.000565937 -0.001643535 58 6 0.000447392 0.000161689 0.000234404 59 1 -0.000381797 0.000175479 -0.000424226 60 1 -0.000398370 -0.000084364 0.000118984 61 1 -0.000455455 0.000036938 0.000178349 62 7 0.000426965 0.000765551 0.009560392 63 1 0.000485904 -0.001664531 -0.001262418 64 1 -0.000729356 -0.000362797 -0.001151582 65 6 0.000770209 0.002415746 0.006419509 66 8 -0.001432470 0.000329474 -0.001813159 67 6 -0.001185110 0.000549887 -0.000128866 68 1 -0.000288824 -0.000522860 -0.000339267 69 1 0.000541872 -0.000057710 -0.000280521 70 1 0.000620643 0.000220185 -0.000814628 71 7 -0.007603996 -0.000017491 0.006879348 72 1 0.002337622 -0.000688572 0.002621118 73 1 -0.000853660 0.000183086 0.002165531 74 6 0.002949688 0.000851689 0.002758768 75 8 -0.001821228 0.000343721 -0.001020707 76 6 -0.000072637 0.000366591 -0.001540118 77 1 0.000041774 -0.000233332 -0.000011203 78 1 0.000408813 0.000435240 0.000044979 79 1 0.000111861 0.000574578 -0.000023858 80 7 0.000553224 0.000188352 -0.002012668 81 1 -0.000375391 -0.000274087 -0.000983252 82 1 0.000446718 -0.000282408 0.000674299 83 6 0.000132347 0.001484348 0.001595489 84 8 0.001946302 -0.002972497 -0.003570056 85 6 0.000846884 0.000161702 0.000387960 86 1 0.000391633 -0.000632118 0.000342990 87 1 0.000341408 -0.000491802 0.000807416 88 1 0.000072528 -0.000725170 -0.000588932 89 7 -0.001460343 0.001377498 -0.000764851 90 1 -0.000686888 -0.000229355 0.000243912 91 1 -0.000292432 -0.000477710 0.000249238 ------------------------------------------------------------------- Cartesian Forces: Max 0.019080839 RMS 0.002735441 Leave Link 716 at Sun Jan 5 01:36:31 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. Internal Forces: Max 0.148973149 RMS 0.012856800 Search for a local minimum. Step number 93 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12857D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 87 86 89 93 85 ITU= 0 -1 -1 0 0 0 0 0 1 1 1 1 -1 -1 1 1 1 0 0 1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 ITU= -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 ITU= -1 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97958. Iteration 1 RMS(Cart)= 0.19391071 RMS(Int)= 0.00367696 Iteration 2 RMS(Cart)= 0.01457279 RMS(Int)= 0.00001647 Iteration 3 RMS(Cart)= 0.00006380 RMS(Int)= 0.00000395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 ITry= 1 IFail=0 DXMaxC= 1.10D+00 DCOld= 1.00D+10 DXMaxT= 1.07D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76772 -0.00269 -0.01211 0.00000 -0.01211 2.75561 R2 1.91214 -0.00016 -0.00059 0.00000 -0.00059 1.91155 R3 2.58559 -0.00484 -0.00978 0.00000 -0.00978 2.57581 R4 2.90292 -0.01228 -0.00803 0.00000 -0.00803 2.89489 R5 2.88491 0.01900 0.03344 0.00000 0.03344 2.91835 R6 2.06468 0.00009 -0.00109 0.00000 -0.00109 2.06359 R7 2.36346 -0.01822 -0.01142 0.00000 -0.01142 2.35205 R8 2.53285 -0.00688 -0.00174 0.00000 -0.00174 2.53111 R9 3.50452 0.00020 -0.00614 0.00000 -0.00614 3.49839 R10 2.06574 0.00012 0.00098 0.00000 0.00098 2.06671 R11 2.06073 0.00203 0.00524 0.00000 0.00524 2.06597 R12 4.44673 0.01951 -0.02765 0.00000 -0.02765 4.41907 R13 2.72749 0.00675 0.03480 0.00000 0.03480 2.76229 R14 1.92565 -0.00277 -0.00324 0.00000 -0.00324 1.92241 R15 2.56309 0.00304 0.00777 0.00000 0.00777 2.57086 R16 2.90122 0.01467 0.01611 0.00000 0.01611 2.91734 R17 2.92503 0.01129 -0.01186 0.00000 -0.01186 2.91317 R18 2.05912 0.00097 0.00168 0.00000 0.00168 2.06080 R19 2.32396 0.00336 0.00307 0.00000 0.00307 2.32704 R20 2.57109 -0.00673 -0.00597 0.00000 -0.00597 2.56511 R21 3.50424 -0.01046 -0.00635 0.00000 -0.00635 3.49789 R22 2.06887 0.00004 -0.00005 0.00000 -0.00005 2.06883 R23 2.06416 -0.00167 -0.00029 0.00000 -0.00029 2.06387 R24 4.41262 0.02036 -0.00460 0.00000 -0.00460 4.40802 R25 2.74443 0.00300 0.00442 0.00000 0.00442 2.74886 R26 1.91082 0.00066 0.00120 0.00000 0.00120 1.91201 R27 2.59390 -0.00269 -0.00599 0.00000 -0.00599 2.58791 R28 2.90515 0.00493 0.00623 0.00000 0.00623 2.91138 R29 2.93598 0.00212 0.00013 0.00000 0.00013 2.93611 R30 2.06874 -0.00056 -0.00072 0.00000 -0.00072 2.06802 R31 2.33894 0.00092 -0.00129 0.00000 -0.00129 2.33765 R32 2.53822 0.00220 0.00203 0.00000 0.00203 2.54025 R33 2.82515 -0.00094 -0.00172 0.00000 -0.00172 2.82344 R34 2.07734 -0.00164 -0.00354 0.00000 -0.00354 2.07380 R35 2.06913 0.00031 0.00037 0.00000 0.00037 2.06949 R36 2.61543 0.00011 0.00196 0.00000 0.00196 2.61739 R37 2.58881 0.00239 0.00333 0.00000 0.00333 2.59214 R38 2.55944 -0.00402 -0.00694 0.00000 -0.00694 2.55250 R39 1.91733 -0.00193 -0.00432 0.00000 -0.00432 1.91301 R40 2.60448 0.00227 0.00834 0.00000 0.00834 2.61282 R41 2.03988 0.00055 0.00122 0.00000 0.00122 2.04110 R42 2.51037 -0.00205 -0.00525 0.00000 -0.00525 2.50512 R43 2.04082 -0.00035 -0.00043 0.00000 -0.00043 2.04039 R44 4.00085 -0.00226 0.00729 0.00000 0.00729 4.00815 R45 2.73795 0.00372 0.00606 0.00000 0.00606 2.74400 R46 1.92792 -0.00074 0.00122 0.00000 0.00122 1.92914 R47 2.59439 -0.00407 -0.00568 0.00000 -0.00568 2.58871 R48 2.90631 0.00369 0.01133 0.00000 0.01133 2.91763 R49 2.92240 0.00037 0.00695 0.00000 0.00695 2.92934 R50 2.06974 0.00034 -0.00031 0.00000 -0.00031 2.06942 R51 2.32705 0.00099 0.00108 0.00000 0.00108 2.32814 R52 2.55114 0.00015 -0.00043 0.00000 -0.00043 2.55071 R53 2.81871 0.00086 0.00420 0.00000 0.00420 2.82291 R54 2.07241 -0.00030 -0.00134 0.00000 -0.00134 2.07107 R55 2.07099 -0.00165 -0.00433 0.00000 -0.00433 2.06666 R56 2.61433 0.00313 0.00401 0.00000 0.00401 2.61834 R57 2.60182 -0.00759 -0.01060 0.00000 -0.01060 2.59122 R58 2.54794 0.00507 0.00690 0.00000 0.00690 2.55484 R59 1.90999 0.00120 0.00257 0.00000 0.00257 1.91256 R60 2.61050 -0.00082 0.00189 0.00000 0.00189 2.61238 R61 2.03948 0.00002 -0.00035 0.00000 -0.00035 2.03913 R62 2.50626 -0.00038 0.00061 0.00000 0.00061 2.50688 R63 2.03969 0.00017 0.00030 0.00000 0.00030 2.03999 R64 4.05425 -0.00392 -0.03788 0.00000 -0.03788 4.01637 R65 2.32562 0.00168 0.00403 0.00000 0.00403 2.32966 R66 2.87143 -0.00054 -0.00159 0.00000 -0.00159 2.86984 R67 2.06758 -0.00007 -0.00024 0.00000 -0.00024 2.06734 R68 2.06572 0.00004 0.00014 0.00000 0.00014 2.06586 R69 2.06997 0.00002 -0.00021 0.00000 -0.00021 2.06976 R70 1.90538 0.00193 0.00356 0.00000 0.00356 1.90894 R71 1.91440 -0.00014 -0.00028 0.00000 -0.00028 1.91413 R72 2.33564 0.00019 -0.00319 0.00000 -0.00319 2.33245 R73 2.87318 0.00063 0.00071 0.00000 0.00071 2.87390 R74 2.07037 -0.00067 -0.00142 0.00000 -0.00142 2.06894 R75 2.06436 0.00050 0.00193 0.00000 0.00193 2.06629 R76 2.06823 0.00045 0.00078 0.00000 0.00078 2.06901 R77 1.91859 -0.00132 0.00444 0.00000 0.00444 1.92303 R78 1.90893 0.00119 0.00295 0.00000 0.00295 1.91187 R79 2.32255 0.00178 0.00253 0.00000 0.00253 2.32508 R80 2.86751 -0.00117 -0.00228 0.00000 -0.00228 2.86523 R81 2.06568 0.00013 0.00031 0.00000 0.00031 2.06599 R82 2.06501 0.00031 0.00069 0.00000 0.00069 2.06570 R83 2.07081 -0.00013 -0.00028 0.00000 -0.00028 2.07053 R84 1.90972 -0.00012 0.00031 0.00000 0.00031 1.91003 R85 1.91275 -0.00084 -0.00122 0.00000 -0.00122 1.91153 R86 2.33050 -0.00281 -0.00133 0.00000 -0.00133 2.32917 R87 2.86523 0.00173 0.00391 0.00000 0.00391 2.86914 R88 2.07042 0.00021 0.00120 0.00000 0.00120 2.07162 R89 2.06364 0.00055 0.00044 0.00000 0.00044 2.06408 R90 2.06950 -0.00089 -0.00266 0.00000 -0.00266 2.06684 R91 1.90756 0.00008 0.00038 0.00000 0.00038 1.90794 R92 1.90927 0.00044 0.00092 0.00000 0.00092 1.91018 A1 2.03670 0.00217 0.00936 0.00000 0.00937 2.04606 A2 2.15918 -0.00442 -0.01968 0.00000 -0.01968 2.13950 A3 2.08413 0.00225 0.01180 0.00000 0.01180 2.09593 A4 1.83973 -0.00449 0.02984 0.00000 0.02984 1.86957 A5 1.95947 -0.00809 -0.01920 0.00000 -0.01920 1.94027 A6 1.85517 0.00607 0.00918 0.00000 0.00918 1.86435 A7 1.95123 0.02687 -0.00468 0.00000 -0.00468 1.94655 A8 1.95233 -0.01259 -0.01616 0.00000 -0.01616 1.93618 A9 1.90364 -0.00893 0.00159 0.00000 0.00159 1.90523 A10 2.07300 0.00691 0.02371 0.00000 0.02371 2.09671 A11 2.05192 -0.00254 -0.00621 0.00000 -0.00621 2.04571 A12 2.15684 -0.00453 -0.01656 0.00000 -0.01656 2.14029 A13 1.95307 -0.01646 0.00992 0.00000 0.00992 1.96300 A14 1.89131 -0.02429 -0.02156 0.00000 -0.02156 1.86975 A15 1.90572 0.03136 -0.00216 0.00000 -0.00216 1.90357 A16 1.90236 0.01044 0.00958 0.00000 0.00958 1.91195 A17 1.92657 0.00034 0.00204 0.00000 0.00204 1.92861 A18 1.88315 -0.00152 0.00133 0.00000 0.00133 1.88449 A19 1.78209 0.11320 0.05348 0.00000 0.05348 1.83557 A20 2.04679 0.00246 -0.00194 0.00000 -0.00194 2.04485 A21 2.15131 -0.00388 -0.00015 0.00000 -0.00015 2.15116 A22 2.08470 0.00139 0.00245 0.00000 0.00246 2.08716 A23 1.95006 0.00338 -0.00459 0.00000 -0.00458 1.94547 A24 1.90628 0.00924 -0.00686 0.00000 -0.00686 1.89942 A25 1.87718 -0.00450 -0.01326 0.00000 -0.01325 1.86393 A26 1.94952 0.00317 0.03658 0.00000 0.03658 1.98610 A27 1.85418 -0.00595 -0.01419 0.00000 -0.01418 1.84000 A28 1.92481 -0.00631 -0.00021 0.00000 -0.00021 1.92460 A29 2.14295 -0.01683 -0.02666 0.00000 -0.02666 2.11630 A30 1.99309 0.02759 0.02951 0.00000 0.02951 2.02260 A31 2.14708 -0.01075 -0.00280 0.00000 -0.00280 2.14429 A32 2.04106 -0.06911 -0.04616 0.00000 -0.04616 1.99490 A33 1.87229 0.00251 -0.00063 0.00000 -0.00063 1.87166 A34 1.89323 0.03275 0.02087 0.00000 0.02086 1.91409 A35 1.88438 0.02648 0.02054 0.00000 0.02055 1.90492 A36 1.88666 0.01725 0.01339 0.00000 0.01339 1.90005 A37 1.88070 -0.00685 -0.00622 0.00000 -0.00622 1.87449 A38 1.72701 0.14897 0.04898 0.00000 0.04898 1.77599 A39 2.07200 0.00012 0.00084 0.00000 0.00084 2.07284 A40 2.09915 0.00130 0.00398 0.00000 0.00398 2.10313 A41 2.08775 -0.00143 -0.00605 0.00000 -0.00605 2.08170 A42 1.94400 0.00393 0.02551 0.00000 0.02551 1.96951 A43 1.89791 -0.00264 0.00112 0.00000 0.00112 1.89903 A44 1.91434 -0.00097 -0.01288 0.00000 -0.01288 1.90145 A45 1.95566 0.00049 -0.01231 0.00000 -0.01231 1.94336 A46 1.83538 -0.00168 -0.00291 0.00000 -0.00291 1.83247 A47 1.91575 0.00090 0.00083 0.00000 0.00083 1.91659 A48 2.09719 0.00010 -0.00653 0.00000 -0.00653 2.09065 A49 2.02596 0.00164 0.00659 0.00000 0.00659 2.03255 A50 2.15948 -0.00175 -0.00091 0.00000 -0.00090 2.15858 A51 1.98864 0.00242 0.01479 0.00000 0.01479 2.00343 A52 1.87742 -0.00123 -0.00421 0.00000 -0.00421 1.87321 A53 1.90401 0.00022 0.00116 0.00000 0.00116 1.90517 A54 1.94489 -0.00148 -0.02330 0.00000 -0.02330 1.92159 A55 1.87856 -0.00050 0.00885 0.00000 0.00885 1.88741 A56 1.86642 0.00052 0.00220 0.00000 0.00220 1.86862 A57 2.17342 -0.00233 -0.01083 0.00000 -0.01083 2.16260 A58 2.27886 0.00227 0.01231 0.00000 0.01231 2.29117 A59 1.82991 0.00006 -0.00054 0.00000 -0.00054 1.82937 A60 1.89597 0.00049 -0.00001 0.00000 -0.00001 1.89596 A61 2.19386 0.00118 0.01120 0.00000 0.01120 2.20506 A62 2.19330 -0.00165 -0.01125 0.00000 -0.01125 2.18204 A63 1.92080 -0.00247 -0.00275 0.00000 -0.00275 1.91805 A64 2.24350 0.00122 0.00193 0.00000 0.00193 2.24543 A65 2.11828 0.00122 0.00141 0.00000 0.00141 2.11969 A66 1.91980 0.00153 0.00579 0.00000 0.00579 1.92559 A67 2.16384 -0.00064 -0.00070 0.00000 -0.00069 2.16315 A68 2.19885 -0.00084 -0.00442 0.00000 -0.00442 2.19443 A69 1.85778 0.00043 -0.00204 0.00000 -0.00204 1.85573 A70 2.18881 0.00183 0.01776 0.00000 0.01776 2.20657 A71 2.21592 -0.00261 -0.01446 0.00000 -0.01446 2.20146 A72 2.05920 -0.00025 0.00663 0.00000 0.00663 2.06583 A73 2.12861 0.00119 -0.00811 0.00000 -0.00811 2.12050 A74 2.06224 -0.00103 0.00206 0.00000 0.00206 2.06431 A75 2.00043 0.00021 -0.00249 0.00000 -0.00249 1.99794 A76 1.94011 -0.00191 0.01101 0.00000 0.01101 1.95111 A77 1.85491 0.00076 0.00046 0.00000 0.00046 1.85537 A78 1.90569 0.00068 -0.00530 0.00000 -0.00530 1.90039 A79 1.83649 0.00045 0.00676 0.00000 0.00676 1.84325 A80 1.92210 -0.00006 -0.01123 0.00000 -0.01123 1.91088 A81 2.09708 0.00058 0.00195 0.00000 0.00196 2.09904 A82 2.02299 0.00110 0.00232 0.00000 0.00233 2.02532 A83 2.16236 -0.00159 -0.00359 0.00000 -0.00358 2.15878 A84 1.98841 -0.00125 0.00151 0.00000 0.00151 1.98992 A85 1.90120 -0.00300 -0.00174 0.00000 -0.00174 1.89946 A86 1.87702 0.00353 -0.00017 0.00000 -0.00017 1.87685 A87 1.88195 0.00187 0.00545 0.00000 0.00545 1.88740 A88 1.94904 -0.00106 -0.00806 0.00000 -0.00806 1.94098 A89 1.86182 -0.00016 0.00320 0.00000 0.00320 1.86502 A90 2.15851 0.00700 0.01268 0.00000 0.01268 2.17119 A91 2.29291 -0.00587 -0.00953 0.00000 -0.00953 2.28338 A92 1.83109 -0.00113 -0.00283 0.00000 -0.00283 1.82826 A93 1.89494 0.00024 0.00123 0.00000 0.00123 1.89618 A94 2.19893 0.00014 0.00330 0.00000 0.00330 2.20223 A95 2.18898 -0.00039 -0.00430 0.00000 -0.00430 2.18469 A96 1.91346 0.00354 0.00721 0.00000 0.00721 1.92067 A97 2.24220 -0.00253 -0.00836 0.00000 -0.00836 2.23384 A98 2.12752 -0.00101 0.00084 0.00000 0.00084 2.12836 A99 1.92847 -0.00345 -0.00328 0.00000 -0.00328 1.92519 A100 2.15515 0.00225 0.00424 0.00000 0.00424 2.15939 A101 2.19950 0.00122 -0.00090 0.00000 -0.00090 2.19860 A102 1.85656 0.00081 -0.00208 0.00000 -0.00208 1.85448 A103 2.21954 -0.00982 -0.00688 0.00000 -0.00688 2.21265 A104 2.20547 0.00900 0.01006 0.00000 0.01007 2.21554 A105 2.09811 0.07073 0.04631 0.00000 0.04633 2.14444 A106 1.96297 -0.01456 -0.02344 0.00000 -0.02344 1.93953 A107 1.83459 -0.03296 -0.00628 0.00000 -0.00624 1.82834 A108 1.94081 -0.02551 -0.03900 0.00000 -0.03902 1.90179 A109 1.85982 -0.02021 0.04677 0.00000 0.04679 1.90661 A110 1.71982 0.00829 -0.03467 0.00000 -0.03468 1.68514 A111 2.14245 -0.00166 -0.00555 0.00000 -0.00555 2.13690 A112 2.01533 -0.00010 0.00178 0.00000 0.00178 2.01712 A113 2.12540 0.00176 0.00376 0.00000 0.00376 2.12916 A114 1.90082 -0.00059 -0.00165 0.00000 -0.00165 1.89917 A115 1.98692 -0.00029 -0.00516 0.00000 -0.00516 1.98176 A116 1.90165 -0.00023 -0.00080 0.00000 -0.00080 1.90085 A117 1.90130 0.00050 0.00347 0.00000 0.00347 1.90477 A118 1.87046 0.00062 0.00593 0.00000 0.00593 1.87639 A119 1.89924 0.00005 -0.00113 0.00000 -0.00113 1.89811 A120 2.12856 -0.00187 -0.00185 0.00000 -0.00185 2.12671 A121 2.09281 0.00207 -0.00546 0.00000 -0.00545 2.08736 A122 2.05748 -0.00022 0.00272 0.00000 0.00273 2.06021 A123 2.15506 0.00056 -0.00263 0.00000 -0.00263 2.15243 A124 2.01658 -0.00069 -0.00640 0.00000 -0.00640 2.01018 A125 2.11107 0.00017 0.00950 0.00000 0.00950 2.12057 A126 1.89795 -0.00035 0.00292 0.00000 0.00292 1.90088 A127 1.98436 0.00020 -0.00281 0.00000 -0.00281 1.98155 A128 1.89632 0.00128 0.00490 0.00000 0.00490 1.90122 A129 1.90161 -0.00022 -0.00035 0.00000 -0.00035 1.90127 A130 1.87318 -0.00019 0.00107 0.00000 0.00107 1.87426 A131 1.90725 -0.00074 -0.00551 0.00000 -0.00551 1.90174 A132 2.12245 0.00504 0.01676 0.00000 0.01677 2.13922 A133 2.08001 -0.00450 -0.02266 0.00000 -0.02265 2.05736 A134 2.06825 -0.00068 -0.00552 0.00000 -0.00551 2.06274 A135 2.11118 0.00116 0.00324 0.00000 0.00324 2.11442 A136 2.03545 -0.00268 -0.01000 0.00000 -0.01000 2.02546 A137 2.13632 0.00154 0.00698 0.00000 0.00698 2.14331 A138 1.89546 0.00065 0.00667 0.00000 0.00667 1.90213 A139 1.98290 -0.00061 -0.00584 0.00000 -0.00584 1.97706 A140 1.90356 -0.00073 -0.00319 0.00000 -0.00319 1.90037 A141 1.90541 0.00021 0.00198 0.00000 0.00198 1.90739 A142 1.87674 0.00027 0.00217 0.00000 0.00217 1.87891 A143 1.89696 0.00026 -0.00143 0.00000 -0.00143 1.89553 A144 2.10723 0.00121 0.00599 0.00000 0.00599 2.11322 A145 2.09000 -0.00044 -0.00266 0.00000 -0.00266 2.08734 A146 2.07671 -0.00079 -0.00764 0.00000 -0.00764 2.06907 A147 2.15559 -0.00501 -0.01498 0.00000 -0.01498 2.14061 A148 2.01012 0.00027 0.00154 0.00000 0.00154 2.01166 A149 2.11719 0.00474 0.01337 0.00000 0.01337 2.13055 A150 1.89761 0.00058 0.00323 0.00000 0.00323 1.90084 A151 1.96850 0.00096 0.00047 0.00000 0.00047 1.96896 A152 1.89839 -0.00038 0.00051 0.00000 0.00051 1.89889 A153 1.91018 -0.00096 -0.00982 0.00000 -0.00982 1.90037 A154 1.87219 0.00012 0.00318 0.00000 0.00318 1.87537 A155 1.91443 -0.00034 0.00263 0.00000 0.00263 1.91706 A156 2.11110 0.00046 0.00304 0.00000 0.00304 2.11414 A157 2.08425 0.00018 0.00157 0.00000 0.00157 2.08582 A158 2.08780 -0.00064 -0.00482 0.00000 -0.00482 2.08298 D1 0.72056 0.01310 -0.01486 0.00000 -0.01486 0.70570 D2 -1.40776 -0.01222 -0.01718 0.00000 -0.01718 -1.42493 D3 2.79537 -0.00061 -0.01402 0.00000 -0.01403 2.78135 D4 -2.50737 0.01308 0.00891 0.00000 0.00892 -2.49845 D5 1.64750 -0.01224 0.00660 0.00000 0.00660 1.65410 D6 -0.43256 -0.00063 0.00975 0.00000 0.00975 -0.42281 D7 0.03734 0.00004 -0.00980 0.00000 -0.00980 0.02754 D8 -3.10393 0.00011 -0.00731 0.00000 -0.00731 -3.11124 D9 3.09038 -0.00001 0.01446 0.00000 0.01446 3.10484 D10 -0.05089 0.00007 0.01695 0.00000 0.01695 -0.03394 D11 -0.90745 0.00330 -0.03501 0.00000 -0.03501 -0.94246 D12 2.17885 0.00020 -0.01203 0.00000 -0.01203 2.16682 D13 1.22618 0.00603 -0.04195 0.00000 -0.04194 1.18424 D14 -1.97070 0.00293 -0.01896 0.00000 -0.01897 -1.98967 D15 -2.91625 0.00487 -0.05482 0.00000 -0.05482 -2.97107 D16 0.17005 0.00177 -0.03184 0.00000 -0.03184 0.13821 D17 -3.00716 0.00863 -0.01475 0.00000 -0.01475 -3.02191 D18 -0.90913 -0.00456 -0.01105 0.00000 -0.01104 -0.92018 D19 1.13784 -0.00270 -0.02251 0.00000 -0.02251 1.11532 D20 1.21254 0.00155 -0.03656 0.00000 -0.03656 1.17598 D21 -2.97262 -0.01165 -0.03285 0.00000 -0.03285 -3.00547 D22 -0.92565 -0.00978 -0.04432 0.00000 -0.04432 -0.96997 D23 -0.95573 0.00553 -0.01394 0.00000 -0.01394 -0.96967 D24 1.14230 -0.00767 -0.01023 0.00000 -0.01023 1.13206 D25 -3.09392 -0.00580 -0.02170 0.00000 -0.02170 -3.11562 D26 0.12279 0.00114 -0.02400 0.00000 -0.02400 0.09878 D27 -3.12083 0.00083 -0.06782 0.00000 -0.06783 3.09453 D28 -3.07698 -0.00172 0.00098 0.00000 0.00099 -3.07599 D29 -0.03741 -0.00204 -0.04284 0.00000 -0.04284 -0.08025 D30 -2.53701 -0.06301 0.00485 0.00000 0.00485 -2.53216 D31 1.65461 -0.02930 0.01918 0.00000 0.01918 1.67379 D32 -0.41075 -0.03399 0.01043 0.00000 0.01043 -0.40032 D33 1.37968 0.01371 -0.08357 0.00000 -0.08356 1.29612 D34 -0.95772 -0.00765 -0.04372 0.00000 -0.04373 -1.00145 D35 -2.81036 0.00539 0.00782 0.00000 0.00782 -2.80254 D36 1.27813 0.00549 0.04961 0.00000 0.04961 1.32774 D37 -0.88763 -0.00753 0.01085 0.00000 0.01085 -0.87678 D38 -2.97668 -0.00254 0.02241 0.00000 0.02241 -2.95426 D39 -1.83338 0.00660 0.01332 0.00000 0.01332 -1.82006 D40 2.28405 -0.00641 -0.02545 0.00000 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D96 0.13340 0.00028 0.02692 0.00000 0.02692 0.16032 D97 3.12778 0.00010 -0.00461 0.00000 -0.00461 3.12317 D98 -3.04409 0.00006 0.00573 0.00000 0.00573 -3.03836 D99 -0.04971 -0.00012 -0.02580 0.00000 -0.02580 -0.07551 D100 1.25471 -0.00182 -0.03630 0.00000 -0.03630 1.21841 D101 -1.83141 -0.00181 -0.07878 0.00000 -0.07878 -1.91019 D102 -0.87361 -0.00085 -0.02365 0.00000 -0.02365 -0.89726 D103 2.32346 -0.00084 -0.06613 0.00000 -0.06613 2.25733 D104 -2.91475 -0.00036 -0.01861 0.00000 -0.01861 -2.93336 D105 0.28232 -0.00035 -0.06110 0.00000 -0.06110 0.22122 D106 -3.10399 0.00197 -0.01813 0.00000 -0.01813 -3.12212 D107 0.04892 0.00052 -0.01311 0.00000 -0.01312 0.03580 D108 -0.00599 0.00204 0.01535 0.00000 0.01536 0.00937 D109 -3.13626 0.00060 0.02037 0.00000 0.02037 -3.11589 D110 3.08125 -0.00126 0.03775 0.00000 0.03774 3.11899 D111 -0.02278 -0.00040 0.00580 0.00000 0.00580 -0.01698 D112 -0.01307 -0.00118 0.00162 0.00000 0.00162 -0.01145 D113 -3.11710 -0.00032 -0.03032 0.00000 -0.03032 3.13576 D114 0.02369 -0.00218 -0.02764 0.00000 -0.02764 -0.00396 D115 3.12706 -0.00089 0.01639 0.00000 0.01639 -3.13974 D116 -3.12922 -0.00072 -0.03239 0.00000 -0.03239 3.12157 D117 -0.02585 0.00058 0.01164 0.00000 0.01164 -0.01421 D118 0.02742 -0.00012 -0.01809 0.00000 -0.01810 0.00932 D119 -2.90901 0.00193 -0.02209 0.00000 -0.02209 -2.93110 D120 3.13461 -0.00090 0.01117 0.00000 0.01117 -3.13741 D121 0.19817 0.00116 0.00718 0.00000 0.00718 0.20535 D122 -0.03105 0.00138 0.02785 0.00000 0.02785 -0.00320 D123 2.90121 -0.00003 0.03677 0.00000 0.03678 2.93799 D124 -3.13347 0.00004 -0.01725 0.00000 -0.01725 3.13246 D125 -0.20121 -0.00136 -0.00833 0.00000 -0.00833 -0.20954 D126 -0.69699 0.03081 0.01938 0.00000 0.01938 -0.67761 D127 -3.10759 -0.03344 0.01417 0.00000 0.01417 -3.09342 D128 1.22863 -0.00677 -0.01052 0.00000 -0.01052 1.21811 D129 2.69165 0.03277 0.01206 0.00000 0.01206 2.70371 D130 0.28105 -0.03148 0.00685 0.00000 0.00685 0.28790 D131 -1.66592 -0.00480 -0.01784 0.00000 -0.01784 -1.68376 D132 1.49752 -0.00003 0.03572 0.00000 0.03572 1.53323 D133 -0.67373 0.00046 0.03580 0.00000 0.03580 -0.63793 D134 -2.76518 0.00113 0.04296 0.00000 0.04296 -2.72222 D135 -1.92294 -0.00059 0.03853 0.00000 0.03853 -1.88441 D136 2.18899 -0.00011 0.03862 0.00000 0.03862 2.22761 D137 0.09754 0.00057 0.04578 0.00000 0.04578 0.14332 D138 0.12800 0.00036 -0.00778 0.00000 -0.00778 0.12022 D139 -3.03902 0.00033 -0.01070 0.00000 -0.01070 -3.04973 D140 2.99026 -0.00008 -0.00426 0.00000 -0.00426 2.98599 D141 -0.17676 -0.00011 -0.00719 0.00000 -0.00719 -0.18395 D142 -2.98975 -0.00027 -0.07062 0.00000 -0.07062 -3.06037 D143 0.11153 0.00211 -0.01969 0.00000 -0.01969 0.09184 D144 -0.80039 -0.00211 -0.06213 0.00000 -0.06213 -0.86252 D145 2.30089 0.00027 -0.01119 0.00000 -0.01119 2.28969 D146 1.26232 -0.00160 -0.07423 0.00000 -0.07423 1.18809 D147 -1.91958 0.00078 -0.02330 0.00000 -0.02330 -1.94288 D148 -1.02203 -0.00015 -0.01541 0.00000 -0.01541 -1.03744 D149 1.07963 -0.00073 -0.00870 0.00000 -0.00870 1.07093 D150 3.09113 -0.00058 -0.00592 0.00000 -0.00592 3.08521 D151 3.03728 0.00047 -0.01623 0.00000 -0.01623 3.02105 D152 -1.14425 -0.00011 -0.00952 0.00000 -0.00952 -1.15377 D153 0.86726 0.00004 -0.00674 0.00000 -0.00674 0.86052 D154 1.02901 -0.00042 -0.01520 0.00000 -0.01520 1.01381 D155 3.13067 -0.00101 -0.00849 0.00000 -0.00849 3.12218 D156 -1.14102 -0.00086 -0.00571 0.00000 -0.00571 -1.14672 D157 0.00426 -0.00087 -0.01118 0.00000 -0.01118 -0.00692 D158 3.13695 -0.00129 -0.02620 0.00000 -0.02620 3.11075 D159 3.10386 0.00167 0.04184 0.00000 0.04184 -3.13749 D160 -0.04663 0.00125 0.02681 0.00000 0.02681 -0.01982 D161 -1.46456 -0.00462 0.02055 0.00000 0.02055 -1.44402 D162 1.63141 -0.00440 0.03291 0.00000 0.03291 1.66432 D163 2.70620 -0.00135 0.01789 0.00000 0.01789 2.72409 D164 -0.48100 -0.00112 0.03025 0.00000 0.03025 -0.45076 D165 0.66626 -0.00170 0.01525 0.00000 0.01525 0.68151 D166 -2.52095 -0.00148 0.02761 0.00000 0.02761 -2.49334 D167 3.12457 0.00044 -0.00668 0.00000 -0.00668 3.11789 D168 -0.04324 -0.00010 0.00583 0.00000 0.00583 -0.03741 D169 0.01840 0.00044 -0.01608 0.00000 -0.01608 0.00232 D170 3.13377 -0.00010 -0.00357 0.00000 -0.00357 3.13020 D171 -3.12362 0.00002 0.00873 0.00000 0.00873 -3.11488 D172 0.01791 -0.00081 -0.01800 0.00000 -0.01800 -0.00008 D173 -0.02130 0.00041 0.01964 0.00000 0.01964 -0.00167 D174 3.12023 -0.00042 -0.00709 0.00000 -0.00709 3.11313 D175 -0.00900 -0.00118 0.00679 0.00000 0.00679 -0.00221 D176 3.12098 -0.00007 0.01549 0.00000 0.01549 3.13647 D177 -3.12455 -0.00066 -0.00570 0.00000 -0.00571 -3.13026 D178 0.00542 0.00045 0.00300 0.00000 0.00300 0.00842 D179 0.01636 -0.00109 -0.01597 0.00000 -0.01597 0.00039 D180 -3.06694 -0.00122 -0.04164 0.00000 -0.04164 -3.10858 D181 -3.12518 -0.00033 0.00886 0.00000 0.00886 -3.11632 D182 0.07471 -0.00046 -0.01681 0.00000 -0.01682 0.05789 D183 -0.00441 0.00144 0.00553 0.00000 0.00553 0.00112 D184 3.07950 0.00075 0.03053 0.00000 0.03053 3.11002 D185 -3.13402 0.00029 -0.00346 0.00000 -0.00346 -3.13748 D186 -0.05012 -0.00040 0.02154 0.00000 0.02154 -0.02858 D187 1.66095 -0.02776 -0.06840 0.00000 -0.06840 1.59255 D188 -2.37745 0.02534 0.01407 0.00000 0.01407 -2.36338 D189 -0.36643 -0.00527 -0.02928 0.00000 -0.02927 -0.39570 D190 -1.41117 -0.02747 -0.09869 0.00000 -0.09869 -1.50986 D191 0.83362 0.02562 -0.01622 0.00000 -0.01623 0.81739 D192 2.84464 -0.00498 -0.05957 0.00000 -0.05956 2.78508 D193 -2.26913 0.00008 0.01787 0.00000 0.01787 -2.25126 D194 -0.14396 0.00009 0.01765 0.00000 0.01765 -0.12631 D195 1.97918 -0.00021 0.01216 0.00000 0.01216 1.99134 D196 0.87278 0.00015 0.02035 0.00000 0.02035 0.89313 D197 2.99795 0.00016 0.02013 0.00000 0.02013 3.01808 D198 -1.16209 -0.00013 0.01464 0.00000 0.01464 -1.14746 D199 -2.15082 -0.00059 0.01631 0.00000 0.01631 -2.13451 D200 -0.02905 -0.00100 0.01610 0.00000 0.01610 -0.01295 D201 2.09877 -0.00088 0.01071 0.00000 0.01071 2.10948 D202 0.95852 0.00086 0.05088 0.00000 0.05087 1.00939 D203 3.08029 0.00045 0.05067 0.00000 0.05067 3.13096 D204 -1.07508 0.00057 0.04528 0.00000 0.04527 -1.02980 D205 -2.39378 0.00039 0.04773 0.00000 0.04773 -2.34606 D206 -0.26993 0.00072 0.05116 0.00000 0.05116 -0.21876 D207 1.84897 0.00011 0.04318 0.00000 0.04318 1.89215 D208 0.77066 -0.00041 0.02681 0.00000 0.02681 0.79747 D209 2.89452 -0.00009 0.03024 0.00000 0.03025 2.92476 D210 -1.26977 -0.00069 0.02226 0.00000 0.02226 -1.24751 D211 -1.88834 0.00025 0.03995 0.00000 0.03995 -1.84839 D212 0.23361 0.00007 0.03008 0.00000 0.03008 0.26369 D213 2.36149 0.00001 0.03410 0.00000 0.03410 2.39559 D214 1.22844 0.00007 0.03660 0.00000 0.03660 1.26504 D215 -2.93280 -0.00012 0.02673 0.00000 0.02673 -2.90607 D216 -0.80492 -0.00018 0.03075 0.00000 0.03075 -0.77417 Item Value Threshold Converged? Maximum Force 0.148973 0.000450 NO RMS Force 0.012857 0.000300 NO Maximum Displacement 1.097572 0.001800 NO RMS Displacement 0.202937 0.001200 NO Predicted change in Energy=-1.220907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:36:31 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.116098 4.920546 -0.691459 2 6 0 1.869527 5.004780 -1.443345 3 6 0 1.474745 6.483953 -1.497619 4 8 0 1.377678 7.143703 -0.446687 5 6 0 0.764553 4.146937 -0.789066 6 16 0 -0.770777 4.064317 -1.820144 7 1 0 3.204780 5.510698 0.125292 8 1 0 2.077277 4.619432 -2.443753 9 1 0 1.172601 3.140616 -0.659066 10 1 0 0.539103 4.550153 0.201802 11 7 0 -0.544904 9.031676 0.822422 12 6 0 -1.477081 8.079750 1.423734 13 6 0 -0.820974 7.303850 2.585967 14 8 0 -1.313690 7.306430 3.714507 15 6 0 -2.047403 7.173634 0.314608 16 16 0 -3.226543 5.880854 0.918399 17 1 0 0.172997 8.653987 0.208532 18 1 0 -2.275247 8.665956 1.880401 19 1 0 -2.561802 7.822295 -0.401750 20 1 0 -1.228764 6.684116 -0.217367 21 7 0 -2.803515 -3.497636 2.119820 22 6 0 -3.186822 -2.112956 1.892459 23 6 0 -3.987694 -1.920076 0.590553 24 8 0 -4.800990 -0.992282 0.501124 25 6 0 -1.908035 -1.230587 1.905796 26 6 0 -2.156720 0.235112 1.756760 27 7 0 -2.752822 1.020517 2.729488 28 6 0 -1.900132 1.095601 0.719802 29 6 0 -2.847363 2.285259 2.264791 30 7 0 -2.339923 2.366029 1.042768 31 1 0 -1.820054 -3.726039 2.185898 32 1 0 -3.864432 -1.796127 2.691247 33 1 0 -1.383123 -1.430072 2.848649 34 1 0 -1.243930 -1.547943 1.094896 35 1 0 -3.057094 0.713677 3.644946 36 1 0 -1.435743 0.885110 -0.232387 37 1 0 -3.273770 3.103328 2.825820 38 7 0 -7.365639 0.144674 -0.482545 39 6 0 -7.693451 0.339113 -1.883694 40 6 0 -8.504348 -0.812246 -2.516610 41 8 0 -8.766542 -0.798566 -3.720305 42 6 0 -6.427053 0.591430 -2.741313 43 6 0 -5.640149 1.791073 -2.325211 44 7 0 -5.931058 3.090031 -2.709757 45 6 0 -4.550243 1.906675 -1.501214 46 6 0 -5.037893 3.922801 -2.129627 47 7 0 -4.182444 3.234220 -1.385393 48 1 0 -6.508305 -0.358531 -0.250362 49 1 0 -8.345528 1.217792 -1.927821 50 1 0 -5.773433 -0.285684 -2.673606 51 1 0 -6.745783 0.669669 -3.784539 52 1 0 -6.677111 3.376357 -3.330829 53 1 0 -4.030348 1.122049 -0.973534 54 1 0 -5.038225 4.993276 -2.269046 55 30 0 -2.535372 4.007060 -0.286721 56 6 0 4.106811 4.039875 -1.009007 57 8 0 4.027132 3.273986 -1.971745 58 6 0 5.319270 4.059583 -0.094751 59 1 0 6.221384 4.149873 -0.707003 60 1 0 5.300700 4.870805 0.637827 61 1 0 5.377216 3.104717 0.438618 62 7 0 1.283292 7.022709 -2.708855 63 1 0 1.310038 6.464961 -3.550665 64 1 0 0.981486 7.986559 -2.785638 65 6 0 -0.603634 10.373072 1.041523 66 8 0 -1.440794 10.904044 1.776828 67 6 0 0.444584 11.194940 0.307625 68 1 0 1.027965 11.761857 1.040389 69 1 0 1.126150 10.592117 -0.298734 70 1 0 -0.060921 11.919367 -0.339230 71 7 0 0.316158 6.628518 2.280364 72 1 0 0.782714 6.720206 1.380655 73 1 0 0.819540 6.183077 3.036515 74 6 0 -3.733458 -4.419342 2.521175 75 8 0 -4.930066 -4.136995 2.568500 76 6 0 -3.196425 -5.786048 2.898823 77 1 0 -3.821980 -6.554195 2.436346 78 1 0 -2.156241 -5.939208 2.599701 79 1 0 -3.269317 -5.907882 3.985264 80 7 0 -3.698860 -2.758143 -0.419994 81 1 0 -3.095029 -3.556412 -0.279434 82 1 0 -4.207414 -2.684139 -1.291262 83 6 0 -7.978619 0.871763 0.503447 84 8 0 -8.920240 1.634800 0.279191 85 6 0 -7.441746 0.644051 1.905267 86 1 0 -8.163649 0.041356 2.468640 87 1 0 -6.475366 0.135022 1.911161 88 1 0 -7.355554 1.610046 2.410899 89 7 0 -8.899379 -1.791118 -1.675385 90 1 0 -8.665474 -1.761599 -0.693660 91 1 0 -9.456353 -2.556895 -2.029128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0682395 0.0270259 0.0236606 Leave Link 202 at Sun Jan 5 01:36:31 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7571.0537084681 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6782 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.30D-09 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 435 GePol: Fraction of low-weight points (<1% of avg) = 6.41% GePol: Cavity surface area = 865.032 Ang**2 GePol: Cavity volume = 973.019 Ang**3 Leave Link 301 at Sun Jan 5 01:36:31 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 26985 LenP2D= 82758. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:36:32 2025, MaxMem= 4026531840 cpu: 21.7 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:36:32 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.007224 0.003449 0.071165 Rot= 0.999985 0.002651 0.004778 -0.000489 Ang= 0.63 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.006529 -0.019056 -0.044637 Rot= 0.999999 -0.000980 -0.000522 0.000772 Ang= -0.15 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.04D-02 Max alpha theta= 4.026 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 01:36:33 2025, MaxMem= 4026531840 cpu: 25.8 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137986572. Iteration 1 A*A^-1 deviation from unit magnitude is 1.64D-14 for 647. Iteration 1 A*A^-1 deviation from orthogonality is 7.89D-15 for 2402 647. Iteration 1 A^-1*A deviation from unit magnitude is 1.42D-14 for 268. Iteration 1 A^-1*A deviation from orthogonality is 8.18D-15 for 2402 647. E= -3298.68954658533 DIIS: error= 1.91D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68954658533 IErMin= 1 ErrMin= 1.91D-05 ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-07 BMatP= 3.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 86.094 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=1.24D-04 OVMax= 1.40D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 E= -3298.68954682387 Delta-E= -0.000000238544 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68954682387 IErMin= 2 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 3.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D+00 0.649D+00 Coeff: 0.351D+00 0.649D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.12D-07 MaxDP=8.09D-05 DE=-2.39D-07 OVMax= 9.59D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 6.58D-07 CP: 1.00D+00 8.42D-01 E= -3298.68954685706 Delta-E= -0.000000033186 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68954685706 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-01 0.465D+00 0.514D+00 Coeff: 0.205D-01 0.465D+00 0.514D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.82D-07 MaxDP=4.69D-05 DE=-3.32D-08 OVMax= 6.43D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 9.29D-01 5.27D-01 E= -3298.68954694512 Delta-E= -0.000000088059 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68954694512 IErMin= 4 ErrMin= 2.58D-06 ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-02 0.243D+00 0.297D+00 0.466D+00 Coeff: -0.583D-02 0.243D+00 0.297D+00 0.466D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.92D-08 MaxDP=9.81D-06 DE=-8.81D-08 OVMax= 1.58D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.38D-08 CP: 1.00D+00 9.29D-01 5.73D-01 5.60D-01 E= -3298.68954694970 Delta-E= -0.000000004584 Rises=F Damp=F DIIS: error= 5.42D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68954694970 IErMin= 5 ErrMin= 5.42D-07 ErrMax= 5.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 5.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-02 0.871D-01 0.107D+00 0.241D+00 0.569D+00 Coeff: -0.440D-02 0.871D-01 0.107D+00 0.241D+00 0.569D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=2.90D-06 DE=-4.58D-09 OVMax= 2.97D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 9.32D-01 5.65D-01 5.82D-01 7.39D-01 E= -3298.68954694973 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 9.86D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68954694973 IErMin= 6 ErrMin= 9.86D-08 ErrMax= 9.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 2.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02 0.217D-01 0.255D-01 0.777D-01 0.257D+00 0.619D+00 Coeff: -0.147D-02 0.217D-01 0.255D-01 0.777D-01 0.257D+00 0.619D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.78D-09 MaxDP=5.63D-07 DE=-3.09D-11 OVMax= 6.15D-07 Error on total polarization charges = 0.01320 SCF Done: E(RB3LYP) = -3298.68954695 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0283 KE= 3.207780663025D+03 PE=-2.291086593169D+04 EE= 8.833342013245D+03 Leave Link 502 at Sun Jan 5 01:37:25 2025, MaxMem= 4026531840 cpu: 1135.1 elap: 51.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:37:25 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= 42778 NPrTT= 267116 LenC2= 26985 LenP2D= 82758. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 305 Leave Link 701 at Sun Jan 5 01:37:28 2025, MaxMem= 4026531840 cpu: 70.4 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:37:28 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:37:41 2025, MaxMem= 4026531840 cpu: 301.9 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.60101479D+00-9.11623965D+00-9.02725275D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000176940 -0.000101422 -0.000115192 2 6 -0.000164422 -0.000149301 0.000133720 3 6 0.000143894 0.000046145 -0.000279880 4 8 -0.000035926 0.000043946 0.000014951 5 6 0.000048993 0.000082537 0.000097771 6 16 0.000127403 0.000182949 -0.000360619 7 1 -0.000072181 -0.000023692 0.000011774 8 1 0.000010729 0.000014660 -0.000045126 9 1 0.000009212 -0.000011473 0.000071019 10 1 -0.000023627 -0.000033422 0.000032380 11 7 -0.000125167 -0.000010681 -0.000126439 12 6 0.000056794 0.000149369 0.000020448 13 6 0.000056347 -0.000272606 0.000197632 14 8 0.000121007 0.000063281 -0.000090247 15 6 -0.000053320 -0.000129720 0.000107006 16 16 -0.000111944 -0.000163307 -0.000132747 17 1 0.000092496 -0.000035787 -0.000013295 18 1 -0.000004830 0.000018923 -0.000033463 19 1 0.000038468 0.000008157 -0.000064077 20 1 -0.000059187 0.000066628 -0.000010169 21 7 0.000041496 -0.000116283 0.000084804 22 6 -0.000025521 0.000130892 -0.000034763 23 6 0.000048274 -0.000076720 0.000066837 24 8 -0.000297599 0.000164117 -0.000083089 25 6 0.000039335 -0.000059064 0.000049779 26 6 0.000152042 0.000016911 0.000054760 27 7 0.000050486 0.000123520 0.000045011 28 6 -0.000181939 0.000004129 0.000125209 29 6 -0.000151333 0.000194052 0.000073326 30 7 0.000189379 -0.000301676 -0.000264059 31 1 -0.000026468 -0.000000362 -0.000059663 32 1 0.000046855 0.000003981 -0.000025386 33 1 -0.000049269 -0.000031634 -0.000049762 34 1 0.000031932 0.000011832 0.000024868 35 1 0.000028485 -0.000070192 -0.000047210 36 1 -0.000005874 -0.000008171 -0.000007102 37 1 -0.000007053 -0.000007980 -0.000029229 38 7 0.000023706 0.000010765 0.000116866 39 6 -0.000054656 0.000073237 0.000035086 40 6 0.000061486 -0.000133952 0.000075415 41 8 -0.000017147 0.000050925 -0.000032422 42 6 0.000050526 -0.000031450 -0.000078724 43 6 0.000006935 0.000070989 -0.000112899 44 7 0.000040191 -0.000010229 0.000055520 45 6 0.000050337 -0.000033287 0.000154128 46 6 -0.000071977 -0.000037209 -0.000069308 47 7 -0.000130200 0.000269085 0.000209761 48 1 -0.000120986 0.000030692 0.000020587 49 1 -0.000000367 -0.000032159 0.000024530 50 1 -0.000016526 -0.000052342 -0.000012623 51 1 0.000008178 0.000000698 0.000024582 52 1 -0.000005362 0.000002329 0.000017146 53 1 0.000046897 -0.000007745 0.000000472 54 1 0.000012916 0.000008384 0.000011623 55 30 -0.000012483 -0.000055331 -0.000000114 56 6 -0.000026537 0.000094933 -0.000139605 57 8 -0.000015658 -0.000027255 0.000099368 58 6 -0.000082483 0.000088964 0.000061044 59 1 -0.000011488 -0.000002095 -0.000000450 60 1 0.000059925 -0.000023925 0.000033237 61 1 0.000011585 -0.000031217 -0.000023939 62 7 -0.000151516 -0.000011211 0.000184446 63 1 0.000050167 0.000002636 0.000026474 64 1 0.000052736 0.000011222 0.000001079 65 6 0.000113201 0.000088056 0.000332115 66 8 -0.000013267 -0.000043448 -0.000113607 67 6 -0.000028482 -0.000070212 -0.000043556 68 1 -0.000034242 -0.000013318 0.000006014 69 1 -0.000001574 -0.000003293 -0.000005176 70 1 -0.000004614 0.000015354 -0.000021427 71 7 0.000089722 0.000311312 0.000072302 72 1 -0.000115449 -0.000126060 0.000013830 73 1 -0.000064297 -0.000138090 -0.000060642 74 6 -0.000005205 -0.000033453 -0.000050806 75 8 -0.000030816 -0.000024164 0.000022470 76 6 0.000101634 0.000088393 -0.000031866 77 1 -0.000020617 0.000005883 0.000014976 78 1 0.000026784 -0.000040045 0.000010430 79 1 -0.000044421 0.000012505 -0.000000497 80 7 -0.000073712 -0.000099024 -0.000057082 81 1 0.000036426 0.000073444 0.000007505 82 1 0.000010985 0.000059864 -0.000016520 83 6 0.000258557 0.000229088 -0.000061005 84 8 -0.000028026 -0.000221975 -0.000024814 85 6 0.000030465 -0.000169057 -0.000004897 86 1 -0.000027352 0.000031630 0.000052671 87 1 -0.000016636 0.000013200 -0.000025273 88 1 -0.000017092 0.000015745 -0.000038102 89 7 -0.000004040 0.000083889 -0.000014258 90 1 -0.000023044 0.000003698 0.000019247 91 1 0.000012005 0.000002092 -0.000003093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360619 RMS 0.000092545 Leave Link 716 at Sun Jan 5 01:37:41 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 0.000945752 RMS 0.000126583 Search for a local minimum. Step number 94 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12658D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 87 86 89 93 94 85 ITU= 0 0 -1 -1 0 0 0 0 0 1 1 1 1 -1 -1 1 1 1 0 0 ITU= 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 ITU= 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94011. Iteration 1 RMS(Cart)= 0.00400467 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.24D-02 DCOld= 1.00D+10 DXMaxT= 1.07D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75561 0.00002 -0.00024 0.00000 -0.00024 2.75538 R2 1.91155 -0.00001 -0.00001 0.00000 -0.00001 1.91153 R3 2.57581 -0.00013 -0.00019 0.00000 -0.00019 2.57562 R4 2.89489 0.00007 -0.00016 0.00000 -0.00016 2.89473 R5 2.91835 -0.00007 0.00066 0.00000 0.00066 2.91901 R6 2.06359 0.00004 -0.00002 0.00000 -0.00002 2.06356 R7 2.35205 0.00004 -0.00022 0.00000 -0.00022 2.35182 R8 2.53111 -0.00018 -0.00003 0.00000 -0.00003 2.53107 R9 3.49839 0.00011 -0.00012 0.00000 -0.00012 3.49827 R10 2.06671 0.00002 0.00002 0.00000 0.00002 2.06673 R11 2.06597 0.00002 0.00010 0.00000 0.00010 2.06608 R12 4.41907 0.00019 -0.00054 0.00000 -0.00054 4.41853 R13 2.76229 -0.00005 0.00068 0.00000 0.00068 2.76298 R14 1.92241 0.00009 -0.00006 0.00000 -0.00006 1.92235 R15 2.57086 -0.00000 0.00015 0.00000 0.00015 2.57101 R16 2.91734 0.00020 0.00032 0.00000 0.00032 2.91765 R17 2.91317 0.00007 -0.00023 0.00000 -0.00023 2.91294 R18 2.06080 0.00000 0.00003 0.00000 0.00003 2.06083 R19 2.32704 -0.00013 0.00006 0.00000 0.00006 2.32710 R20 2.56511 -0.00011 -0.00012 0.00000 -0.00012 2.56500 R21 3.49789 -0.00009 -0.00012 0.00000 -0.00012 3.49777 R22 2.06883 0.00003 -0.00000 0.00000 -0.00000 2.06883 R23 2.06387 -0.00007 -0.00001 0.00000 -0.00001 2.06386 R24 4.40802 -0.00020 -0.00009 0.00000 -0.00009 4.40793 R25 2.74886 0.00010 0.00009 0.00000 0.00009 2.74894 R26 1.91201 -0.00003 0.00002 0.00000 0.00002 1.91204 R27 2.58791 -0.00003 -0.00012 0.00000 -0.00012 2.58779 R28 2.91138 0.00021 0.00012 0.00000 0.00012 2.91150 R29 2.93611 0.00008 0.00000 0.00000 0.00000 2.93611 R30 2.06802 -0.00004 -0.00001 0.00000 -0.00001 2.06800 R31 2.33765 0.00032 -0.00003 0.00000 -0.00003 2.33763 R32 2.54025 0.00002 0.00004 0.00000 0.00004 2.54029 R33 2.82344 -0.00013 -0.00003 0.00000 -0.00003 2.82340 R34 2.07380 -0.00006 -0.00007 0.00000 -0.00007 2.07373 R35 2.06949 -0.00001 0.00001 0.00000 0.00001 2.06950 R36 2.61739 -0.00002 0.00004 0.00000 0.00004 2.61743 R37 2.59214 -0.00006 0.00007 0.00000 0.00007 2.59220 R38 2.55250 -0.00005 -0.00014 0.00000 -0.00014 2.55236 R39 1.91301 -0.00003 -0.00008 0.00000 -0.00008 1.91293 R40 2.61282 -0.00019 0.00016 0.00000 0.00016 2.61299 R41 2.04110 0.00000 0.00002 0.00000 0.00002 2.04113 R42 2.50512 0.00007 -0.00010 0.00000 -0.00010 2.50502 R43 2.04039 -0.00002 -0.00001 0.00000 -0.00001 2.04038 R44 4.00815 -0.00011 0.00014 0.00000 0.00014 4.00829 R45 2.74400 0.00004 0.00012 0.00000 0.00012 2.74412 R46 1.92914 -0.00011 0.00002 0.00000 0.00002 1.92916 R47 2.58871 -0.00023 -0.00011 0.00000 -0.00011 2.58859 R48 2.91763 -0.00003 0.00022 0.00000 0.00022 2.91785 R49 2.92934 -0.00001 0.00014 0.00000 0.00014 2.92948 R50 2.06942 -0.00003 -0.00001 0.00000 -0.00001 2.06942 R51 2.32814 0.00004 0.00002 0.00000 0.00002 2.32816 R52 2.55071 -0.00006 -0.00001 0.00000 -0.00001 2.55070 R53 2.82291 0.00002 0.00008 0.00000 0.00008 2.82300 R54 2.07107 0.00004 -0.00003 0.00000 -0.00003 2.07104 R55 2.06666 -0.00003 -0.00008 0.00000 -0.00008 2.06658 R56 2.61834 0.00009 0.00008 0.00000 0.00008 2.61842 R57 2.59122 -0.00019 -0.00021 0.00000 -0.00021 2.59101 R58 2.55484 0.00013 0.00013 0.00000 0.00013 2.55497 R59 1.91256 -0.00001 0.00005 0.00000 0.00005 1.91261 R60 2.61238 -0.00013 0.00004 0.00000 0.00004 2.61242 R61 2.03913 0.00003 -0.00001 0.00000 -0.00001 2.03912 R62 2.50688 0.00001 0.00001 0.00000 0.00001 2.50689 R63 2.03999 0.00000 0.00001 0.00000 0.00001 2.04000 R64 4.01637 -0.00027 -0.00074 0.00000 -0.00074 4.01563 R65 2.32966 -0.00006 0.00008 0.00000 0.00008 2.32974 R66 2.86984 0.00004 -0.00003 0.00000 -0.00003 2.86981 R67 2.06734 -0.00001 -0.00000 0.00000 -0.00000 2.06734 R68 2.06586 0.00001 0.00000 0.00000 0.00000 2.06586 R69 2.06976 0.00002 -0.00000 0.00000 -0.00000 2.06975 R70 1.90894 -0.00002 0.00007 0.00000 0.00007 1.90901 R71 1.91413 -0.00001 -0.00001 0.00000 -0.00001 1.91412 R72 2.33245 -0.00008 -0.00006 0.00000 -0.00006 2.33239 R73 2.87390 -0.00005 0.00001 0.00000 0.00001 2.87391 R74 2.06894 -0.00002 -0.00003 0.00000 -0.00003 2.06892 R75 2.06629 0.00000 0.00004 0.00000 0.00004 2.06633 R76 2.06901 0.00003 0.00002 0.00000 0.00002 2.06903 R77 1.92303 -0.00008 0.00009 0.00000 0.00009 1.92312 R78 1.91187 -0.00002 0.00006 0.00000 0.00006 1.91193 R79 2.32508 0.00003 0.00005 0.00000 0.00005 2.32513 R80 2.86523 -0.00004 -0.00004 0.00000 -0.00004 2.86519 R81 2.06599 -0.00000 0.00001 0.00000 0.00001 2.06600 R82 2.06570 0.00003 0.00001 0.00000 0.00001 2.06571 R83 2.07053 0.00001 -0.00001 0.00000 -0.00001 2.07053 R84 1.91003 -0.00003 0.00001 0.00000 0.00001 1.91003 R85 1.91153 0.00001 -0.00002 0.00000 -0.00002 1.91151 R86 2.32917 -0.00011 -0.00003 0.00000 -0.00003 2.32915 R87 2.86914 -0.00002 0.00008 0.00000 0.00008 2.86922 R88 2.07162 0.00003 0.00002 0.00000 0.00002 2.07164 R89 2.06408 -0.00002 0.00001 0.00000 0.00001 2.06408 R90 2.06684 -0.00001 -0.00005 0.00000 -0.00005 2.06679 R91 1.90794 0.00001 0.00001 0.00000 0.00001 1.90794 R92 1.91018 -0.00001 0.00002 0.00000 0.00002 1.91020 A1 2.04606 -0.00016 0.00018 0.00000 0.00018 2.04624 A2 2.13950 0.00020 -0.00039 0.00000 -0.00039 2.13911 A3 2.09593 -0.00005 0.00023 0.00000 0.00023 2.09616 A4 1.86957 -0.00007 0.00058 0.00000 0.00058 1.87015 A5 1.94027 -0.00005 -0.00038 0.00000 -0.00038 1.93989 A6 1.86435 0.00005 0.00018 0.00000 0.00018 1.86453 A7 1.94655 0.00009 -0.00009 0.00000 -0.00009 1.94646 A8 1.93618 -0.00003 -0.00032 0.00000 -0.00032 1.93586 A9 1.90523 0.00000 0.00003 0.00000 0.00003 1.90526 A10 2.09671 -0.00001 0.00046 0.00000 0.00046 2.09717 A11 2.04571 0.00010 -0.00012 0.00000 -0.00012 2.04559 A12 2.14029 -0.00009 -0.00033 0.00000 -0.00033 2.13996 A13 1.96300 0.00010 0.00019 0.00000 0.00019 1.96319 A14 1.86975 -0.00004 -0.00042 0.00000 -0.00042 1.86933 A15 1.90357 0.00005 -0.00004 0.00000 -0.00004 1.90352 A16 1.91195 0.00001 0.00019 0.00000 0.00019 1.91213 A17 1.92861 -0.00008 0.00004 0.00000 0.00004 1.92865 A18 1.88449 -0.00003 0.00002 0.00000 0.00002 1.88451 A19 1.83557 -0.00085 0.00105 0.00000 0.00105 1.83662 A20 2.04485 0.00002 -0.00004 0.00000 -0.00004 2.04481 A21 2.15116 -0.00004 -0.00001 0.00000 -0.00001 2.15115 A22 2.08716 0.00002 0.00004 0.00000 0.00004 2.08721 A23 1.94547 0.00007 -0.00009 0.00000 -0.00009 1.94538 A24 1.89942 -0.00007 -0.00014 0.00000 -0.00014 1.89928 A25 1.86393 -0.00001 -0.00026 0.00000 -0.00026 1.86367 A26 1.98610 -0.00008 0.00072 0.00000 0.00072 1.98681 A27 1.84000 0.00002 -0.00028 0.00000 -0.00028 1.83972 A28 1.92460 0.00007 -0.00000 0.00000 -0.00000 1.92459 A29 2.11630 0.00005 -0.00052 0.00000 -0.00052 2.11577 A30 2.02260 -0.00007 0.00058 0.00000 0.00058 2.02318 A31 2.14429 0.00001 -0.00006 0.00000 -0.00006 2.14423 A32 1.99490 0.00015 -0.00090 0.00000 -0.00090 1.99400 A33 1.87166 0.00010 -0.00001 0.00000 -0.00001 1.87165 A34 1.91409 -0.00015 0.00041 0.00000 0.00041 1.91450 A35 1.90492 -0.00000 0.00040 0.00000 0.00040 1.90532 A36 1.90005 -0.00007 0.00027 0.00000 0.00027 1.90032 A37 1.87449 -0.00003 -0.00012 0.00000 -0.00012 1.87436 A38 1.77599 -0.00056 0.00096 0.00000 0.00096 1.77695 A39 2.07284 -0.00006 0.00002 0.00000 0.00002 2.07286 A40 2.10313 0.00010 0.00008 0.00000 0.00008 2.10321 A41 2.08170 -0.00004 -0.00012 0.00000 -0.00012 2.08158 A42 1.96951 0.00010 0.00050 0.00000 0.00050 1.97001 A43 1.89903 -0.00024 0.00002 0.00000 0.00002 1.89906 A44 1.90145 0.00005 -0.00025 0.00000 -0.00025 1.90120 A45 1.94336 0.00021 -0.00024 0.00000 -0.00024 1.94311 A46 1.83247 -0.00012 -0.00006 0.00000 -0.00006 1.83241 A47 1.91659 0.00000 0.00002 0.00000 0.00002 1.91660 A48 2.09065 0.00010 -0.00013 0.00000 -0.00013 2.09052 A49 2.03255 0.00002 0.00013 0.00000 0.00013 2.03268 A50 2.15858 -0.00012 -0.00002 0.00000 -0.00002 2.15856 A51 2.00343 -0.00021 0.00029 0.00000 0.00029 2.00372 A52 1.87321 -0.00003 -0.00008 0.00000 -0.00008 1.87313 A53 1.90517 0.00014 0.00002 0.00000 0.00002 1.90519 A54 1.92159 0.00016 -0.00046 0.00000 -0.00046 1.92113 A55 1.88741 -0.00001 0.00017 0.00000 0.00017 1.88758 A56 1.86862 -0.00003 0.00004 0.00000 0.00004 1.86866 A57 2.16260 0.00004 -0.00022 0.00000 -0.00022 2.16238 A58 2.29117 -0.00010 0.00024 0.00000 0.00024 2.29141 A59 1.82937 0.00006 -0.00001 0.00000 -0.00001 1.82935 A60 1.89596 -0.00003 0.00000 0.00000 0.00000 1.89596 A61 2.20506 -0.00006 0.00022 0.00000 0.00022 2.20527 A62 2.18204 0.00009 -0.00022 0.00000 -0.00022 2.18182 A63 1.91805 -0.00005 -0.00006 0.00000 -0.00006 1.91800 A64 2.24543 0.00002 0.00003 0.00000 0.00003 2.24546 A65 2.11969 0.00003 0.00002 0.00000 0.00002 2.11971 A66 1.92559 -0.00007 0.00011 0.00000 0.00011 1.92570 A67 2.16315 0.00005 -0.00002 0.00000 -0.00002 2.16313 A68 2.19443 0.00002 -0.00009 0.00000 -0.00009 2.19434 A69 1.85573 0.00009 -0.00004 0.00000 -0.00004 1.85569 A70 2.20657 0.00032 0.00035 0.00000 0.00035 2.20692 A71 2.20146 -0.00042 -0.00028 0.00000 -0.00028 2.20118 A72 2.06583 -0.00000 0.00013 0.00000 0.00013 2.06596 A73 2.12050 0.00007 -0.00016 0.00000 -0.00016 2.12034 A74 2.06431 -0.00006 0.00004 0.00000 0.00004 2.06435 A75 1.99794 0.00003 -0.00005 0.00000 -0.00005 1.99789 A76 1.95111 -0.00015 0.00022 0.00000 0.00022 1.95133 A77 1.85537 0.00005 0.00001 0.00000 0.00001 1.85538 A78 1.90039 0.00005 -0.00010 0.00000 -0.00010 1.90029 A79 1.84325 -0.00003 0.00013 0.00000 0.00013 1.84338 A80 1.91088 0.00005 -0.00022 0.00000 -0.00022 1.91066 A81 2.09904 -0.00004 0.00003 0.00000 0.00003 2.09907 A82 2.02532 -0.00001 0.00004 0.00000 0.00004 2.02536 A83 2.15878 0.00005 -0.00008 0.00000 -0.00008 2.15870 A84 1.98992 -0.00014 0.00003 0.00000 0.00003 1.98995 A85 1.89946 -0.00010 -0.00003 0.00000 -0.00003 1.89942 A86 1.87685 0.00016 -0.00000 0.00000 -0.00000 1.87685 A87 1.88740 0.00009 0.00011 0.00000 0.00011 1.88750 A88 1.94098 0.00002 -0.00016 0.00000 -0.00016 1.94082 A89 1.86502 -0.00003 0.00006 0.00000 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0.00004 0.00089 0.00000 0.00089 -1.02891 D205 -2.34606 -0.00005 0.00094 0.00000 0.00094 -2.34512 D206 -0.21876 -0.00001 0.00100 0.00000 0.00100 -0.21776 D207 1.89215 0.00001 0.00085 0.00000 0.00085 1.89299 D208 0.79747 -0.00001 0.00053 0.00000 0.00053 0.79799 D209 2.92476 0.00003 0.00059 0.00000 0.00059 2.92535 D210 -1.24751 0.00005 0.00044 0.00000 0.00044 -1.24708 D211 -1.84839 0.00000 0.00078 0.00000 0.00078 -1.84760 D212 0.26369 0.00005 0.00059 0.00000 0.00059 0.26428 D213 2.39559 0.00003 0.00067 0.00000 0.00067 2.39626 D214 1.26504 -0.00009 0.00072 0.00000 0.00072 1.26575 D215 -2.90607 -0.00003 0.00052 0.00000 0.00052 -2.90555 D216 -0.77417 -0.00006 0.00060 0.00000 0.00060 -0.77357 Item Value Threshold Converged? Maximum Force 0.000946 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.022392 0.001800 NO RMS Displacement 0.004006 0.001200 NO Predicted change in Energy=-2.157170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:37:41 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.117375 4.919532 -0.695090 2 6 0 1.870934 5.003916 -1.446933 3 6 0 1.476248 6.482973 -1.502691 4 8 0 1.378326 7.143989 -0.452775 5 6 0 0.765653 4.146729 -0.791497 6 16 0 -0.770313 4.064002 -1.821505 7 1 0 3.206674 5.510322 0.121124 8 1 0 2.078250 4.617777 -2.447114 9 1 0 1.173751 3.140449 -0.661253 10 1 0 0.540988 4.550557 0.199360 11 7 0 -0.545736 9.033295 0.827507 12 6 0 -1.477009 8.078775 1.426982 13 6 0 -0.819598 7.300797 2.587309 14 8 0 -1.312390 7.300647 3.715854 15 6 0 -2.047388 7.175580 0.315675 16 16 0 -3.225664 5.881374 0.917895 17 1 0 0.171798 8.657849 0.211872 18 1 0 -2.275242 8.663362 1.885644 19 1 0 -2.562311 7.826032 -0.398678 20 1 0 -1.229079 6.687584 -0.218197 21 7 0 -2.805149 -3.496428 2.123091 22 6 0 -3.188771 -2.112172 1.893400 23 6 0 -3.990199 -1.920964 0.591514 24 8 0 -4.802847 -0.992720 0.501048 25 6 0 -1.910149 -1.229534 1.904812 26 6 0 -2.158836 0.236039 1.754727 27 7 0 -2.754797 1.021949 2.727164 28 6 0 -1.901755 1.096184 0.717559 29 6 0 -2.849119 2.286454 2.261988 30 7 0 -2.341129 2.366925 1.040233 31 1 0 -1.821628 -3.724540 2.189449 32 1 0 -3.866087 -1.794271 2.692000 33 1 0 -1.384679 -1.427780 2.847573 34 1 0 -1.246490 -1.547754 1.093881 35 1 0 -3.059093 0.715765 3.642784 36 1 0 -1.436848 0.885405 -0.234328 37 1 0 -3.275119 3.104865 2.822820 38 7 0 -7.363524 0.143941 -0.483603 39 6 0 -7.691490 0.338316 -1.884790 40 6 0 -8.501989 -0.813479 -2.517709 41 8 0 -8.765537 -0.799214 -3.721112 42 6 0 -6.425365 0.591241 -2.742764 43 6 0 -5.639068 1.791491 -2.327107 44 7 0 -5.930853 3.090384 -2.711355 45 6 0 -4.548733 1.907595 -1.503932 46 6 0 -5.037882 3.923626 -2.131439 47 7 0 -4.181680 3.235339 -1.387788 48 1 0 -6.505666 -0.358363 -0.251346 49 1 0 -8.343818 1.216807 -1.928875 50 1 0 -5.771283 -0.285513 -2.675084 51 1 0 -6.744372 0.669241 -3.785877 52 1 0 -6.677436 3.376481 -3.331940 53 1 0 -4.028258 1.123104 -0.976632 54 1 0 -5.038973 4.994158 -2.270445 55 30 0 -2.535343 4.008442 -0.288958 56 6 0 4.107315 4.038118 -1.012554 57 8 0 4.026625 3.271797 -1.974917 58 6 0 5.320140 4.057440 -0.098802 59 1 0 6.222026 4.147187 -0.711464 60 1 0 5.302151 4.868853 0.633581 61 1 0 5.377776 3.102692 0.434809 62 7 0 1.285171 7.020450 -2.714535 63 1 0 1.312544 6.461826 -3.555788 64 1 0 0.982308 7.983888 -2.792288 65 6 0 -0.605597 10.374159 1.050031 66 8 0 -1.443028 10.902451 1.786902 67 6 0 0.441174 11.198747 0.317104 68 1 0 1.024998 11.764180 1.050638 69 1 0 1.122479 10.597973 -0.291614 70 1 0 -0.065521 11.924467 -0.327381 71 7 0 0.317951 6.626878 2.280417 72 1 0 0.784972 6.720817 1.381129 73 1 0 0.821667 6.180973 3.036113 74 6 0 -3.734714 -4.417633 2.526258 75 8 0 -4.931456 -4.135664 2.573141 76 6 0 -3.196986 -5.783483 2.905913 77 1 0 -3.821762 -6.552732 2.444210 78 1 0 -2.156540 -5.936226 2.607466 79 1 0 -3.270231 -5.903855 3.992490 80 7 0 -3.702246 -2.760602 -0.418007 81 1 0 -3.099039 -3.559204 -0.276635 82 1 0 -4.211315 -2.687643 -1.289048 83 6 0 -7.977489 0.870185 0.502317 84 8 0 -8.919829 1.632178 0.277606 85 6 0 -7.440797 0.642762 1.904298 86 1 0 -8.161855 0.038553 2.467154 87 1 0 -6.473623 0.135235 1.910385 88 1 0 -7.356383 1.608657 2.410360 89 7 0 -8.896168 -1.792779 -1.676589 90 1 0 -8.661822 -1.763504 -0.694958 91 1 0 -9.453194 -2.558586 -2.030214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0682085 0.0270192 0.0236637 Leave Link 202 at Sun Jan 5 01:37:41 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7570.5420745824 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6786 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.26D-10 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 439 GePol: Fraction of low-weight points (<1% of avg) = 6.47% GePol: Cavity surface area = 865.047 Ang**2 GePol: Cavity volume = 973.010 Ang**3 Leave Link 301 at Sun Jan 5 01:37:41 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 26985 LenP2D= 82750. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:37:42 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:37:42 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.007095 0.003081 0.070281 Rot= 0.999985 0.002634 0.004768 -0.000474 Ang= 0.63 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000131 -0.000365 -0.000884 Rot= 1.000000 -0.000017 -0.000010 0.000015 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.99D-02 Max alpha theta= 0.082 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 01:37:43 2025, MaxMem= 4026531840 cpu: 25.8 elap: 1.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138149388. Iteration 1 A*A^-1 deviation from unit magnitude is 1.75D-14 for 2521. Iteration 1 A*A^-1 deviation from orthogonality is 5.35D-15 for 6003 269. Iteration 1 A^-1*A deviation from unit magnitude is 1.67D-14 for 847. Iteration 1 A^-1*A deviation from orthogonality is 6.83D-15 for 3120 3099. E= -3298.68954290063 DIIS: error= 2.27D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68954290063 IErMin= 1 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-09 BMatP= 8.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 86.068 Goal= None Shift= 0.000 RMSDP=4.87D-07 MaxDP=5.92D-05 OVMax= 5.14D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 4.87D-07 CP: 1.00D+00 E= -3298.68954291325 Delta-E= -0.000000012617 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68954291325 IErMin= 2 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-09 BMatP= 8.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D+00 0.578D+00 Coeff: 0.422D+00 0.578D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=2.83D-05 DE=-1.26D-08 OVMax= 2.48D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 8.19D-01 E= -3298.68954291705 Delta-E= -0.000000003796 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68954291705 IErMin= 3 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 5.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D+00 0.397D+00 0.469D+00 Coeff: 0.134D+00 0.397D+00 0.469D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.96D-08 MaxDP=6.56D-06 DE=-3.80D-09 OVMax= 1.07D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.95D-08 CP: 1.00D+00 8.45D-01 8.15D-01 E= -3298.68954291924 Delta-E= -0.000000002192 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68954291924 IErMin= 4 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-11 BMatP= 2.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.876D-02 0.103D+00 0.162D+00 0.727D+00 Coeff: 0.876D-02 0.103D+00 0.162D+00 0.727D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=1.75D-06 DE=-2.19D-09 OVMax= 1.97D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 8.59D-01 8.24D-01 8.49D-01 E= -3298.68954291920 Delta-E= 0.000000000036 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -3298.68954291924 IErMin= 5 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 6.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-02 0.311D-01 0.514D-01 0.415D+00 0.506D+00 Coeff: -0.351D-02 0.311D-01 0.514D-01 0.415D+00 0.506D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.56D-09 MaxDP=6.63D-07 DE= 3.64D-11 OVMax= 1.10D-06 Error on total polarization charges = 0.01320 SCF Done: E(RB3LYP) = -3298.68954292 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0283 KE= 3.207778820145D+03 PE=-2.290984920554D+04 EE= 8.832838767890D+03 Leave Link 502 at Sun Jan 5 01:38:30 2025, MaxMem= 4026531840 cpu: 1006.1 elap: 46.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:38:30 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= 42778 NPrTT= 267116 LenC2= 26985 LenP2D= 82750. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 305 Leave Link 701 at Sun Jan 5 01:38:33 2025, MaxMem= 4026531840 cpu: 70.5 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:38:33 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:38:45 2025, MaxMem= 4026531840 cpu: 302.1 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.60149845D+00-9.10354989D+00-9.00656110D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000158369 -0.000045550 -0.000138351 2 6 -0.000350996 -0.000206278 0.000182512 3 6 0.000081880 0.000114482 -0.000159956 4 8 -0.000089562 0.000060121 0.000277991 5 6 0.000139261 0.000163208 0.000076871 6 16 0.000159163 0.000207658 -0.000439003 7 1 -0.000074726 -0.000022913 0.000015327 8 1 0.000021793 -0.000020975 -0.000027391 9 1 -0.000020372 -0.000020914 0.000071015 10 1 -0.000008652 -0.000031757 -0.000008082 11 7 -0.000160662 -0.000170532 -0.000037773 12 6 0.000280639 0.000322254 -0.000039957 13 6 -0.000150227 -0.000214188 0.000175138 14 8 0.000198994 0.000048655 -0.000128555 15 6 -0.000051691 -0.000185804 0.000155230 16 16 -0.000175588 -0.000184768 -0.000183342 17 1 0.000084531 -0.000034517 -0.000026911 18 1 0.000002913 0.000007533 -0.000047663 19 1 0.000010985 -0.000001579 -0.000053269 20 1 -0.000020513 0.000048164 0.000009681 21 7 0.000058481 -0.000047350 0.000015965 22 6 -0.000050804 0.000147993 -0.000021083 23 6 0.000133802 -0.000143073 0.000059367 24 8 -0.000253181 0.000152442 -0.000058319 25 6 0.000054133 -0.000065046 0.000060236 26 6 0.000153470 0.000043211 0.000042647 27 7 0.000020820 0.000094980 0.000013233 28 6 -0.000167571 0.000032996 0.000181580 29 6 -0.000083673 0.000275968 0.000117225 30 7 0.000175638 -0.000370030 -0.000315741 31 1 -0.000036282 0.000012320 -0.000071238 32 1 0.000041443 0.000023802 -0.000022248 33 1 -0.000027242 -0.000060928 -0.000031518 34 1 0.000030143 0.000020625 0.000025904 35 1 0.000011379 -0.000112879 -0.000028350 36 1 -0.000020571 -0.000008437 -0.000002047 37 1 -0.000021623 -0.000006789 -0.000028995 38 7 0.000052965 0.000017063 0.000033572 39 6 -0.000018601 0.000032366 0.000019718 40 6 -0.000064591 -0.000020168 0.000101304 41 8 0.000051952 0.000032701 -0.000031156 42 6 0.000034374 -0.000003578 -0.000027629 43 6 -0.000016028 0.000080742 -0.000177095 44 7 0.000021641 0.000025522 0.000065452 45 6 0.000093964 -0.000040923 0.000259297 46 6 -0.000105534 -0.000107451 -0.000079880 47 7 -0.000158007 0.000261898 0.000164379 48 1 -0.000133908 0.000002179 0.000015697 49 1 -0.000026862 -0.000060032 0.000020415 50 1 0.000001188 -0.000047537 -0.000014569 51 1 -0.000012495 -0.000010765 -0.000004094 52 1 0.000010030 -0.000009203 0.000031605 53 1 0.000056335 -0.000000409 -0.000003420 54 1 0.000008912 0.000004031 0.000001716 55 30 0.000030751 -0.000070412 0.000059344 56 6 0.000020350 0.000039707 -0.000163104 57 8 0.000015136 -0.000017045 0.000133023 58 6 -0.000093404 0.000087674 0.000058280 59 1 -0.000004161 -0.000005532 0.000007672 60 1 0.000068592 -0.000022521 0.000031446 61 1 0.000020614 -0.000032832 -0.000028015 62 7 -0.000157159 -0.000034626 0.000001958 63 1 0.000038595 0.000037071 0.000046989 64 1 0.000068949 0.000008079 0.000001974 65 6 0.000088584 0.000057548 0.000212022 66 8 0.000017825 -0.000049861 -0.000080767 67 6 -0.000010880 -0.000076193 -0.000042234 68 1 -0.000027169 -0.000005893 0.000012107 69 1 -0.000004722 0.000007655 0.000009823 70 1 -0.000014383 0.000008378 -0.000007123 71 7 0.000205504 0.000319163 -0.000013963 72 1 -0.000175045 -0.000132834 0.000011878 73 1 -0.000050278 -0.000143253 -0.000100212 74 6 -0.000064519 -0.000059355 -0.000103241 75 8 0.000005071 -0.000028906 0.000043429 76 6 0.000106359 0.000086972 -0.000002997 77 1 -0.000022345 0.000010985 0.000014924 78 1 0.000019576 -0.000048986 0.000010443 79 1 -0.000047098 0.000001646 0.000000872 80 7 -0.000086638 -0.000099115 -0.000018430 81 1 0.000045115 0.000080947 0.000026327 82 1 0.000005055 0.000066908 -0.000031255 83 6 0.000264970 0.000203647 -0.000096807 84 8 -0.000074774 -0.000168597 0.000045158 85 6 0.000016002 -0.000173970 -0.000011488 86 1 -0.000036343 0.000043725 0.000047078 87 1 -0.000028865 0.000023960 -0.000039900 88 1 -0.000021058 0.000030357 -0.000026966 89 7 0.000024561 0.000056848 -0.000000399 90 1 -0.000009663 0.000008501 0.000014777 91 1 0.000017658 0.000011618 -0.000008070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439003 RMS 0.000104545 Leave Link 716 at Sun Jan 5 01:38:46 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 0.002073152 RMS 0.000195910 Search for a local minimum. Step number 95 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19591D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 87 86 89 93 94 95 ITU= 0 0 0 -1 -1 0 0 0 0 0 1 1 1 1 -1 -1 1 1 1 0 ITU= 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 ITU= 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00001 0.00022 0.00093 0.00171 0.00240 Eigenvalues --- 0.00344 0.00381 0.00410 0.00447 0.00470 Eigenvalues --- 0.00524 0.00538 0.00558 0.00631 0.00660 Eigenvalues --- 0.00732 0.00807 0.00869 0.00988 0.01021 Eigenvalues --- 0.01089 0.01239 0.01322 0.01347 0.01353 Eigenvalues --- 0.01425 0.01484 0.01496 0.01550 0.01598 Eigenvalues --- 0.01649 0.01849 0.01874 0.02033 0.02062 Eigenvalues --- 0.02100 0.02127 0.02182 0.02200 0.02246 Eigenvalues --- 0.02305 0.02317 0.02347 0.02398 0.02413 Eigenvalues --- 0.02475 0.02487 0.02524 0.02534 0.02577 Eigenvalues --- 0.02641 0.02727 0.02935 0.03180 0.03236 Eigenvalues --- 0.03508 0.03580 0.03752 0.03877 0.03922 Eigenvalues --- 0.04058 0.04228 0.04280 0.04536 0.04773 Eigenvalues --- 0.04828 0.04966 0.05278 0.05357 0.05416 Eigenvalues --- 0.05500 0.05624 0.05815 0.05927 0.06100 Eigenvalues --- 0.06147 0.06394 0.06465 0.06619 0.06743 Eigenvalues --- 0.06825 0.06947 0.06975 0.07017 0.07290 Eigenvalues --- 0.07553 0.07578 0.07600 0.07651 0.08046 Eigenvalues --- 0.08482 0.09566 0.09665 0.09770 0.10180 Eigenvalues --- 0.10898 0.11451 0.11543 0.11749 0.12807 Eigenvalues --- 0.13049 0.13278 0.13587 0.14085 0.14605 Eigenvalues --- 0.14813 0.15144 0.15250 0.15633 0.15753 Eigenvalues --- 0.15881 0.15910 0.15928 0.15941 0.15956 Eigenvalues --- 0.15973 0.15978 0.15991 0.15994 0.15997 Eigenvalues --- 0.15999 0.16002 0.16002 0.16005 0.16012 Eigenvalues --- 0.16025 0.16037 0.16042 0.16081 0.16097 Eigenvalues --- 0.16153 0.16170 0.16263 0.16369 0.16519 Eigenvalues --- 0.16774 0.17119 0.17529 0.17865 0.18022 Eigenvalues --- 0.18215 0.19399 0.19481 0.20292 0.20933 Eigenvalues --- 0.21253 0.22015 0.22214 0.22407 0.22576 Eigenvalues --- 0.22851 0.23091 0.23245 0.23509 0.23725 Eigenvalues --- 0.23782 0.23970 0.24368 0.24706 0.24853 Eigenvalues --- 0.24952 0.25025 0.25080 0.25101 0.25213 Eigenvalues --- 0.25287 0.25419 0.25458 0.25668 0.25857 Eigenvalues --- 0.26105 0.26507 0.27907 0.28868 0.29008 Eigenvalues --- 0.29265 0.29381 0.29699 0.30034 0.30285 Eigenvalues --- 0.30871 0.31300 0.31522 0.31575 0.31626 Eigenvalues --- 0.31900 0.32179 0.33209 0.33342 0.33624 Eigenvalues --- 0.34418 0.34687 0.34749 0.34796 0.34805 Eigenvalues --- 0.34808 0.34812 0.34813 0.34814 0.34815 Eigenvalues --- 0.34823 0.34842 0.34950 0.35729 0.35824 Eigenvalues --- 0.35912 0.35938 0.36000 0.36025 0.36055 Eigenvalues --- 0.36078 0.36091 0.36106 0.36112 0.36136 Eigenvalues --- 0.36147 0.36198 0.36430 0.36524 0.37160 Eigenvalues --- 0.38402 0.39441 0.42213 0.43890 0.44504 Eigenvalues --- 0.45117 0.45729 0.45968 0.45974 0.45987 Eigenvalues --- 0.46012 0.46037 0.46104 0.46420 0.47873 Eigenvalues --- 0.48069 0.51015 0.51140 0.51266 0.51368 Eigenvalues --- 0.51436 0.51523 0.52724 0.53527 0.54095 Eigenvalues --- 0.54338 0.54758 0.55069 0.55425 0.56164 Eigenvalues --- 0.56311 0.57103 0.57992 0.58495 0.63179 Eigenvalues --- 0.75355 0.91040 0.91504 0.91879 0.93558 Eigenvalues --- 0.95027 0.97360 0.97649 1.02592 1.34676 Eigenvalues --- 1.93452 2.84065 Eigenvalue 1 is 9.34D-06 Eigenvector: D188 D191 D187 D190 D189 1 -0.27192 -0.27022 -0.22062 -0.21893 -0.21157 D192 D68 D33 D166 D164 1 -0.20988 -0.18437 0.17789 0.15103 0.15101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 RFO step: Lambda=-1.25261448D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= 4.03D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1178173181D-01 NUsed= 2 OKEnD=F EnDIS=F InvSVX: RCond= 1.98D-05 Info= 0 Equed=N FErr= 1.44D-12 BErr= 0.00D+00 Old DIIS coefficients: -5.08379 6.08379 DidBck=T Rises=F RFO-DIIS coefs: -2.00000 3.00000 Iteration 1 RMS(Cart)= 0.05671179 RMS(Int)= 0.00048922 Iteration 2 RMS(Cart)= 0.00138270 RMS(Int)= 0.00002325 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00002325 ITry= 1 IFail=0 DXMaxC= 3.31D-01 DCOld= 1.00D+10 DXMaxT= 1.07D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75538 0.00007 0.00071 0.00050 0.00121 2.75659 R2 1.91153 -0.00000 0.00003 -0.00012 -0.00008 1.91145 R3 2.57562 -0.00003 0.00057 -0.00076 -0.00018 2.57543 R4 2.89473 0.00018 0.00047 0.00004 0.00051 2.89524 R5 2.91901 -0.00034 -0.00197 -0.00049 -0.00245 2.91655 R6 2.06356 0.00004 0.00006 0.00013 0.00019 2.06376 R7 2.35182 0.00027 0.00067 -0.00087 -0.00020 2.35162 R8 2.53107 -0.00004 0.00010 -0.00101 -0.00091 2.53016 R9 3.49827 0.00011 0.00036 0.00001 0.00037 3.49864 R10 2.06673 0.00002 -0.00006 -0.00001 -0.00007 2.06666 R11 2.06608 -0.00002 -0.00031 -0.00001 -0.00032 2.06576 R12 4.41853 0.00002 0.00163 0.00703 0.00865 4.42719 R13 2.76298 -0.00020 -0.00205 -0.00229 -0.00434 2.75864 R14 1.92235 0.00009 0.00019 0.00029 0.00048 1.92283 R15 2.57101 -0.00004 -0.00046 0.00002 -0.00044 2.57057 R16 2.91765 0.00001 -0.00095 0.00256 0.00162 2.91927 R17 2.91294 -0.00004 0.00070 0.00379 0.00449 2.91743 R18 2.06083 -0.00002 -0.00010 0.00029 0.00019 2.06102 R19 2.32710 -0.00020 -0.00018 0.00051 0.00033 2.32743 R20 2.56500 -0.00003 0.00035 -0.00045 -0.00010 2.56490 R21 3.49777 0.00001 0.00037 -0.00005 0.00032 3.49809 R22 2.06883 0.00003 0.00000 0.00004 0.00004 2.06887 R23 2.06386 -0.00004 0.00002 0.00009 0.00011 2.06397 R24 4.40793 -0.00041 0.00027 0.00195 0.00222 4.41015 R25 2.74894 0.00005 -0.00026 -0.00033 -0.00059 2.74835 R26 1.91204 -0.00004 -0.00007 0.00013 0.00006 1.91210 R27 2.58779 0.00002 0.00035 0.00036 0.00071 2.58850 R28 2.91150 0.00009 -0.00037 -0.00027 -0.00064 2.91086 R29 2.93611 0.00002 -0.00001 0.00056 0.00055 2.93666 R30 2.06800 -0.00003 0.00004 0.00025 0.00029 2.06829 R31 2.33763 0.00028 0.00008 0.00084 0.00091 2.33854 R32 2.54029 -0.00003 -0.00012 -0.00081 -0.00093 2.53936 R33 2.82340 -0.00009 0.00010 -0.00042 -0.00032 2.82308 R34 2.07373 -0.00003 0.00021 -0.00030 -0.00009 2.07364 R35 2.06950 -0.00001 -0.00002 0.00060 0.00058 2.07008 R36 2.61743 -0.00002 -0.00012 -0.00104 -0.00115 2.61628 R37 2.59220 -0.00011 -0.00020 0.00006 -0.00014 2.59207 R38 2.55236 0.00004 0.00041 -0.00088 -0.00047 2.55189 R39 1.91293 0.00001 0.00025 -0.00057 -0.00032 1.91261 R40 2.61299 -0.00022 -0.00049 0.00032 -0.00017 2.61281 R41 2.04113 -0.00001 -0.00007 -0.00007 -0.00014 2.04098 R42 2.50502 0.00012 0.00031 0.00022 0.00053 2.50555 R43 2.04038 -0.00001 0.00003 -0.00006 -0.00004 2.04034 R44 4.00829 -0.00005 -0.00043 0.00440 0.00397 4.01226 R45 2.74412 -0.00004 -0.00036 0.00041 0.00006 2.74418 R46 1.92916 -0.00011 -0.00007 0.00042 0.00034 1.92950 R47 2.58859 -0.00015 0.00033 -0.00130 -0.00096 2.58763 R48 2.91785 -0.00010 -0.00067 -0.00076 -0.00143 2.91643 R49 2.92948 -0.00000 -0.00041 -0.00010 -0.00051 2.92897 R50 2.06942 -0.00004 0.00002 0.00039 0.00041 2.06983 R51 2.32816 0.00002 -0.00006 0.00023 0.00017 2.32832 R52 2.55070 -0.00006 0.00003 0.00006 0.00008 2.55078 R53 2.82300 0.00002 -0.00025 0.00043 0.00019 2.82318 R54 2.07104 0.00004 0.00008 0.00044 0.00052 2.07156 R55 2.06658 0.00001 0.00025 -0.00024 0.00001 2.06659 R56 2.61842 0.00001 -0.00023 -0.00021 -0.00045 2.61797 R57 2.59101 0.00000 0.00062 -0.00023 0.00040 2.59141 R58 2.55497 0.00001 -0.00040 0.00029 -0.00011 2.55486 R59 1.91261 -0.00003 -0.00015 0.00004 -0.00011 1.91250 R60 2.61242 -0.00009 -0.00011 0.00014 0.00003 2.61245 R61 2.03912 0.00003 0.00002 -0.00009 -0.00006 2.03906 R62 2.50689 0.00002 -0.00004 0.00024 0.00021 2.50710 R63 2.04000 0.00000 -0.00002 -0.00006 -0.00008 2.03992 R64 4.01563 -0.00016 0.00223 -0.00175 0.00047 4.01610 R65 2.32974 -0.00010 -0.00024 -0.00025 -0.00048 2.32925 R66 2.86981 0.00005 0.00009 -0.00008 0.00002 2.86983 R67 2.06734 -0.00001 0.00001 0.00039 0.00040 2.06774 R68 2.06586 0.00001 -0.00001 0.00024 0.00023 2.06609 R69 2.06975 0.00002 0.00001 -0.00038 -0.00037 2.06938 R70 1.90901 -0.00006 -0.00021 0.00024 0.00003 1.90904 R71 1.91412 -0.00001 0.00002 0.00010 0.00011 1.91423 R72 2.33239 -0.00008 0.00019 -0.00058 -0.00039 2.33200 R73 2.87391 -0.00006 -0.00004 -0.00052 -0.00057 2.87335 R74 2.06892 -0.00001 0.00008 -0.00021 -0.00012 2.06879 R75 2.06633 -0.00001 -0.00011 0.00016 0.00005 2.06638 R76 2.06903 0.00002 -0.00005 0.00023 0.00019 2.06922 R77 1.92312 -0.00010 -0.00026 0.00047 0.00021 1.92333 R78 1.91193 -0.00004 -0.00017 -0.00009 -0.00026 1.91167 R79 2.32513 -0.00001 -0.00015 -0.00027 -0.00042 2.32471 R80 2.86519 -0.00002 0.00013 -0.00079 -0.00065 2.86453 R81 2.06600 -0.00001 -0.00002 0.00063 0.00062 2.06661 R82 2.06571 0.00002 -0.00004 0.00025 0.00021 2.06592 R83 2.07053 0.00001 0.00002 -0.00073 -0.00071 2.06982 R84 1.91003 -0.00003 -0.00002 -0.00017 -0.00019 1.90985 R85 1.91151 0.00003 0.00007 -0.00006 0.00001 1.91152 R86 2.32915 -0.00006 0.00008 -0.00047 -0.00040 2.32875 R87 2.86922 -0.00005 -0.00023 -0.00043 -0.00066 2.86856 R88 2.07164 0.00002 -0.00007 -0.00007 -0.00015 2.07150 R89 2.06408 -0.00004 -0.00003 0.00015 0.00012 2.06421 R90 2.06679 0.00001 0.00016 0.00032 0.00048 2.06727 R91 1.90794 0.00001 -0.00002 0.00026 0.00023 1.90818 R92 1.91020 -0.00001 -0.00005 -0.00001 -0.00007 1.91014 A1 2.04624 -0.00021 -0.00055 -0.00052 -0.00109 2.04515 A2 2.13911 0.00030 0.00116 0.00348 0.00462 2.14373 A3 2.09616 -0.00010 -0.00069 -0.00361 -0.00432 2.09184 A4 1.87015 -0.00007 -0.00175 -0.00366 -0.00541 1.86474 A5 1.93989 0.00007 0.00113 -0.00113 -0.00001 1.93988 A6 1.86453 -0.00002 -0.00054 0.00216 0.00162 1.86615 A7 1.94646 -0.00018 0.00027 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-0.00265 0.00000 -0.00164 0.00019 -0.00145 -0.00410 D123 2.93871 0.00001 -0.00216 0.01432 0.01204 2.95075 D124 3.13213 0.00001 0.00101 0.00135 0.00239 3.13452 D125 -0.20970 0.00003 0.00049 0.01548 0.01588 -0.19382 D126 -0.67722 -0.00057 -0.00115 -0.02380 -0.02492 -0.70215 D127 -3.09314 0.00022 -0.00083 -0.00488 -0.00577 -3.09891 D128 1.21790 -0.00001 0.00063 -0.01085 -0.01022 1.20768 D129 2.70395 -0.00054 -0.00072 -0.03756 -0.03823 2.66572 D130 0.28803 0.00026 -0.00040 -0.01863 -0.01908 0.26895 D131 -1.68411 0.00003 0.00106 -0.02461 -0.02353 -1.70764 D132 1.53393 -0.00001 -0.00210 -0.02531 -0.02741 1.50653 D133 -0.63723 0.00001 -0.00210 -0.02527 -0.02737 -0.66459 D134 -2.72138 -0.00002 -0.00252 -0.02407 -0.02659 -2.74797 D135 -1.88366 0.00001 -0.00227 -0.02964 -0.03190 -1.91556 D136 2.22837 0.00002 -0.00227 -0.02959 -0.03186 2.19651 D137 0.14421 -0.00000 -0.00269 -0.02840 -0.03109 0.11313 D138 0.12007 0.00008 0.00046 0.00946 0.00992 0.12998 D139 -3.04994 -0.00001 0.00063 0.00731 0.00794 -3.04200 D140 2.98591 0.00010 0.00025 0.00560 0.00585 2.99176 D141 -0.18409 0.00001 0.00042 0.00345 0.00387 -0.18022 D142 -3.06176 0.00005 0.00415 0.01817 0.02233 -3.03943 D143 0.09145 0.00003 0.00115 0.02921 0.03036 0.12182 D144 -0.86374 -0.00001 0.00365 0.01847 0.02212 -0.84162 D145 2.28947 -0.00003 0.00066 0.02950 0.03016 2.31963 D146 1.18664 0.00004 0.00437 0.01899 0.02336 1.20999 D147 -1.94333 0.00002 0.00137 0.03003 0.03140 -1.91194 D148 -1.03774 0.00002 0.00091 0.01017 0.01108 -1.02666 D149 1.07076 -0.00001 0.00051 0.00964 0.01015 1.08091 D150 3.08510 -0.00001 0.00035 0.00753 0.00788 3.09298 D151 3.02073 0.00004 0.00095 0.01058 0.01153 3.03226 D152 -1.15396 0.00001 0.00056 0.01005 0.01061 -1.14335 D153 0.86038 0.00000 0.00040 0.00794 0.00833 0.86872 D154 1.01351 0.00003 0.00090 0.00837 0.00927 1.02278 D155 3.12201 0.00000 0.00050 0.00784 0.00834 3.13035 D156 -1.14684 -0.00001 0.00034 0.00573 0.00607 -1.14077 D157 -0.00714 0.00002 0.00065 -0.00872 -0.00807 -0.01521 D158 3.11024 0.00002 0.00154 -0.00173 -0.00019 3.11005 D159 -3.13667 -0.00000 -0.00246 0.00273 0.00028 -3.13639 D160 -0.01930 0.00000 -0.00157 0.00973 0.00816 -0.01114 D161 -1.44361 -0.00006 -0.00121 -0.00943 -0.01064 -1.45425 D162 1.66497 -0.00009 -0.00194 -0.01570 -0.01764 1.64733 D163 2.72444 0.00000 -0.00105 -0.00831 -0.00935 2.71509 D164 -0.45017 -0.00002 -0.00178 -0.01458 -0.01636 -0.46652 D165 0.68180 -0.00002 -0.00090 -0.00807 -0.00897 0.67284 D166 -2.49280 -0.00005 -0.00162 -0.01434 -0.01597 -2.50877 D167 3.11776 0.00003 0.00039 -0.00059 -0.00021 3.11755 D168 -0.03730 -0.00000 -0.00035 -0.00624 -0.00660 -0.04389 D169 0.00201 0.00005 0.00094 0.00436 0.00531 0.00731 D170 3.13013 0.00002 0.00021 -0.00129 -0.00108 3.12905 D171 -3.11471 -0.00003 -0.00052 0.00372 0.00319 -3.11152 D172 -0.00043 0.00002 0.00105 0.00783 0.00886 0.00843 D173 -0.00128 -0.00005 -0.00116 -0.00158 -0.00274 -0.00402 D174 3.11300 0.00000 0.00041 0.00253 0.00293 3.11593 D175 -0.00207 -0.00004 -0.00040 -0.00576 -0.00616 -0.00823 D176 3.13678 -0.00004 -0.00091 -0.00536 -0.00629 3.13049 D177 -3.13037 -0.00000 0.00033 -0.00018 0.00016 -3.13021 D178 0.00848 -0.00000 -0.00018 0.00022 0.00003 0.00851 D179 0.00008 0.00003 0.00094 -0.00180 -0.00085 -0.00078 D180 -3.10940 0.00004 0.00244 0.00168 0.00408 -3.10532 D181 -3.11614 -0.00002 -0.00052 -0.00565 -0.00616 -3.12230 D182 0.05757 -0.00001 0.00098 -0.00216 -0.00122 0.05635 D183 0.00123 0.00001 -0.00032 0.00461 0.00429 0.00552 D184 3.11062 -0.00003 -0.00180 0.00053 -0.00132 3.10930 D185 -3.13755 0.00001 0.00021 0.00421 0.00442 -3.13312 D186 -0.02815 -0.00003 -0.00127 0.00012 -0.00119 -0.02934 D187 1.59121 0.00020 0.00401 0.03374 0.03774 1.62895 D188 -2.36310 -0.00018 -0.00085 0.05133 0.05051 -2.31260 D189 -0.39628 -0.00020 0.00174 0.03057 0.03230 -0.36397 D190 -1.51179 0.00023 0.00580 0.03828 0.04406 -1.46774 D191 0.81708 -0.00015 0.00094 0.05586 0.05683 0.87391 D192 2.78390 -0.00017 0.00353 0.03511 0.03862 2.82253 D193 -2.25091 -0.00004 -0.00105 0.02552 0.02447 -2.22644 D194 -0.12596 -0.00002 -0.00104 0.02456 0.02352 -0.10245 D195 1.99158 0.00001 -0.00071 0.02638 0.02567 2.01725 D196 0.89353 0.00001 -0.00120 0.02532 0.02412 0.91765 D197 3.01847 0.00003 -0.00118 0.02436 0.02317 3.04165 D198 -1.14717 0.00006 -0.00086 0.02618 0.02532 -1.12185 D199 -2.13420 -0.00004 -0.00096 -0.02210 -0.02305 -2.15725 D200 -0.01264 -0.00004 -0.00094 -0.02181 -0.02276 -0.03539 D201 2.10968 -0.00003 -0.00063 -0.02164 -0.02227 2.08742 D202 1.01039 0.00002 -0.00299 -0.01188 -0.01488 0.99552 D203 3.13195 0.00002 -0.00298 -0.01160 -0.01458 3.11737 D204 -1.02891 0.00003 -0.00266 -0.01143 -0.01409 -1.04300 D205 -2.34512 -0.00006 -0.00281 0.05135 0.04855 -2.29657 D206 -0.21776 -0.00002 -0.00301 0.05065 0.04765 -0.17011 D207 1.89299 0.00001 -0.00254 0.05292 0.05038 1.94337 D208 0.79799 0.00000 -0.00158 0.04607 0.04449 0.84248 D209 2.92535 0.00004 -0.00178 0.04537 0.04359 2.96894 D210 -1.24708 0.00007 -0.00131 0.04763 0.04632 -1.20076 D211 -1.84760 -0.00000 -0.00235 -0.02540 -0.02775 -1.87535 D212 0.26428 0.00005 -0.00177 -0.02156 -0.02333 0.24095 D213 2.39626 0.00003 -0.00201 -0.02329 -0.02529 2.37097 D214 1.26575 -0.00009 -0.00215 -0.02752 -0.02967 1.23608 D215 -2.90555 -0.00003 -0.00157 -0.02369 -0.02525 -2.93080 D216 -0.77357 -0.00006 -0.00181 -0.02541 -0.02722 -0.80079 Item Value Threshold Converged? Maximum Force 0.002073 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.330741 0.001800 NO RMS Displacement 0.056829 0.001200 NO Predicted change in Energy=-6.817887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:38:46 2025, MaxMem= 4026531840 cpu: 3.0 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.093288 4.950184 -0.679676 2 6 0 1.864620 5.024219 -1.462472 3 6 0 1.473423 6.503719 -1.535717 4 8 0 1.365879 7.172791 -0.491991 5 6 0 0.746247 4.172676 -0.825198 6 16 0 -0.772889 4.093043 -1.880453 7 1 0 3.159132 5.546934 0.134375 8 1 0 2.095770 4.631181 -2.454823 9 1 0 1.148264 3.165651 -0.682700 10 1 0 0.503149 4.579842 0.159739 11 7 0 -0.556631 8.997105 0.847176 12 6 0 -1.478474 8.037634 1.447730 13 6 0 -0.807885 7.243843 2.590815 14 8 0 -1.282166 7.232434 3.727398 15 6 0 -2.057821 7.143974 0.330073 16 16 0 -3.223020 5.832538 0.920883 17 1 0 0.158762 8.627648 0.225041 18 1 0 -2.272773 8.617425 1.919365 19 1 0 -2.583255 7.801070 -0.370448 20 1 0 -1.240841 6.671289 -0.219499 21 7 0 -2.796800 -3.499858 2.111292 22 6 0 -3.173675 -2.111925 1.894988 23 6 0 -4.010650 -1.912344 0.617350 24 8 0 -4.827251 -0.984591 0.555320 25 6 0 -1.887056 -1.240655 1.873559 26 6 0 -2.126674 0.224845 1.710289 27 7 0 -2.700783 1.024617 2.683701 28 6 0 -1.889876 1.070488 0.656595 29 6 0 -2.803415 2.283086 2.204837 30 7 0 -2.321703 2.345744 0.971150 31 1 0 -1.814154 -3.739364 2.140652 32 1 0 -3.825909 -1.791709 2.713503 33 1 0 -1.347276 -1.434471 2.809073 34 1 0 -1.239945 -1.573472 1.054739 35 1 0 -2.988755 0.727422 3.607341 36 1 0 -1.448719 0.844281 -0.302937 37 1 0 -3.218790 3.108981 2.762620 38 7 0 -7.363038 0.168241 -0.471568 39 6 0 -7.699781 0.323857 -1.875543 40 6 0 -8.506111 -0.848794 -2.472633 41 8 0 -8.756635 -0.880542 -3.678572 42 6 0 -6.440069 0.561799 -2.746660 43 6 0 -5.650684 1.768957 -2.357344 44 7 0 -5.936251 3.060163 -2.770248 45 6 0 -4.565387 1.899633 -1.529359 46 6 0 -5.041200 3.902785 -2.207487 47 7 0 -4.193715 3.228271 -1.441376 48 1 0 -6.513493 -0.343650 -0.229114 49 1 0 -8.357116 1.197798 -1.937434 50 1 0 -5.785569 -0.314005 -2.667274 51 1 0 -6.766449 0.618596 -3.788868 52 1 0 -6.677478 3.334556 -3.402336 53 1 0 -4.048004 1.125726 -0.983764 54 1 0 -5.034790 4.969209 -2.374737 55 30 0 -2.541403 3.995633 -0.347018 56 6 0 4.091110 4.063032 -0.952999 57 8 0 4.039042 3.279776 -1.903299 58 6 0 5.276175 4.099656 -0.004017 59 1 0 6.194330 4.203983 -0.590002 60 1 0 5.225726 4.910070 0.728141 61 1 0 5.333815 3.145058 0.529461 62 7 0 1.300798 7.033008 -2.753386 63 1 0 1.339993 6.469149 -3.590687 64 1 0 1.013485 8.000241 -2.842922 65 6 0 -0.603653 10.333089 1.098813 66 8 0 -1.428793 10.851950 1.855637 67 6 0 0.434099 11.166565 0.363740 68 1 0 1.018999 11.730427 1.097528 69 1 0 1.114413 10.572641 -0.252802 70 1 0 -0.080316 11.893746 -0.273107 71 7 0 0.328705 6.579964 2.259681 72 1 0 0.776436 6.679796 1.351139 73 1 0 0.838929 6.111903 2.997207 74 6 0 -3.721574 -4.410401 2.549462 75 8 0 -4.912853 -4.116519 2.637981 76 6 0 -3.186146 -5.782370 2.908359 77 1 0 -3.808527 -6.543367 2.429299 78 1 0 -2.144134 -5.931487 2.613160 79 1 0 -3.268101 -5.921108 3.991740 80 7 0 -3.751661 -2.746486 -0.403853 81 1 0 -3.137513 -3.540277 -0.284994 82 1 0 -4.279552 -2.665294 -1.262883 83 6 0 -7.949674 0.942149 0.493808 84 8 0 -8.881763 1.711849 0.254249 85 6 0 -7.398953 0.757463 1.896251 86 1 0 -8.135721 0.213574 2.498736 87 1 0 -6.452842 0.211742 1.912016 88 1 0 -7.266119 1.742451 2.353295 89 7 0 -8.920028 -1.788594 -1.596588 90 1 0 -8.695444 -1.720877 -0.614447 91 1 0 -9.475854 -2.565896 -1.926097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0684113 0.0270972 0.0237500 Leave Link 202 at Sun Jan 5 01:38:46 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7577.1544775564 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6786 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.56D-10 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 424 GePol: Fraction of low-weight points (<1% of avg) = 6.25% GePol: Cavity surface area = 863.140 Ang**2 GePol: Cavity volume = 971.101 Ang**3 Leave Link 301 at Sun Jan 5 01:38:46 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27023 LenP2D= 82926. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:38:47 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:38:47 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.003323 -0.006857 -0.011683 Rot= 1.000000 0.000011 -0.000322 -0.000073 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39255239220 Leave Link 401 at Sun Jan 5 01:38:50 2025, MaxMem= 4026531840 cpu: 67.4 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138149388. Iteration 1 A*A^-1 deviation from unit magnitude is 1.60D-14 for 844. Iteration 1 A*A^-1 deviation from orthogonality is 7.78D-15 for 2908 1650. Iteration 1 A^-1*A deviation from unit magnitude is 1.40D-14 for 562. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 6155 560. E= -3298.67749160894 DIIS: error= 1.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.67749160894 IErMin= 1 ErrMin= 1.82D-03 ErrMax= 1.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-03 BMatP= 7.09D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.756 Goal= None Shift= 0.000 GapD= 0.756 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.62D-04 MaxDP=1.04D-02 OVMax= 1.43D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.62D-04 CP: 1.00D+00 E= -3298.68928294902 Delta-E= -0.011791340074 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68928294902 IErMin= 2 ErrMin= 2.23D-04 ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-05 BMatP= 7.09D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: -0.649D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.648D-01 0.106D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=1.45D-03 DE=-1.18D-02 OVMax= 2.94D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.93D-05 CP: 1.00D+00 1.08D+00 E= -3298.68938905969 Delta-E= -0.000106110667 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68938905969 IErMin= 2 ErrMin= 2.23D-04 ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-05 BMatP= 8.10D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: -0.357D-01 0.517D+00 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.357D-01 0.515D+00 0.520D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.34D-03 DE=-1.06D-04 OVMax= 2.00D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.46D-06 CP: 1.00D+00 1.09D+00 6.48D-01 E= -3298.68942042268 Delta-E= -0.000031362999 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68942042268 IErMin= 4 ErrMin= 1.62D-04 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 4.89D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: -0.101D-01 0.131D+00 0.336D+00 0.544D+00 Coeff-En: 0.000D+00 0.000D+00 0.208D+00 0.792D+00 Coeff: -0.100D-01 0.130D+00 0.336D+00 0.544D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=6.25D-04 DE=-3.14D-05 OVMax= 9.85D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.52D-06 CP: 1.00D+00 1.10D+00 7.39D-01 6.59D-01 E= -3298.68942967906 Delta-E= -0.000009256373 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68942967906 IErMin= 5 ErrMin= 3.29D-05 ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-07 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-02 0.240D-01 0.131D+00 0.279D+00 0.568D+00 Coeff: -0.232D-02 0.240D-01 0.131D+00 0.279D+00 0.568D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=1.20D-04 DE=-9.26D-06 OVMax= 2.56D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.36D-07 CP: 1.00D+00 1.10D+00 7.53D-01 7.09D-01 6.75D-01 E= -3298.68943022423 Delta-E= -0.000000545171 Rises=F Damp=F DIIS: error= 9.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68943022423 IErMin= 6 ErrMin= 9.08D-06 ErrMax= 9.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 7.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D-03-0.114D-01 0.120D-01 0.582D-01 0.330D+00 0.610D+00 Coeff: 0.513D-03-0.114D-01 0.120D-01 0.582D-01 0.330D+00 0.610D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=3.63D-05 DE=-5.45D-07 OVMax= 6.47D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 1.00D+00 1.10D+00 7.60D-01 7.18D-01 7.60D-01 CP: 6.53D-01 E= -3298.68943034057 Delta-E= -0.000000116341 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68943034057 IErMin= 7 ErrMin= 2.21D-06 ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-09 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-03-0.712D-02-0.391D-03 0.161D-01 0.143D+00 0.318D+00 Coeff-Com: 0.530D+00 Coeff: 0.375D-03-0.712D-02-0.391D-03 0.161D-01 0.143D+00 0.318D+00 Coeff: 0.530D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=8.93D-06 DE=-1.16D-07 OVMax= 1.72D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.43D-08 CP: 1.00D+00 1.10D+00 7.60D-01 7.20D-01 7.69D-01 CP: 6.88D-01 7.62D-01 E= -3298.68943034599 Delta-E= -0.000000005421 Rises=F Damp=F DIIS: error= 8.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68943034599 IErMin= 8 ErrMin= 8.98D-07 ErrMax= 8.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 7.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-03-0.207D-02-0.225D-02-0.663D-03 0.252D-01 0.774D-01 Coeff-Com: 0.291D+00 0.611D+00 Coeff: 0.125D-03-0.207D-02-0.225D-02-0.663D-03 0.252D-01 0.774D-01 Coeff: 0.291D+00 0.611D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.67D-08 MaxDP=4.66D-06 DE=-5.42D-09 OVMax= 8.53D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.65D-08 CP: 1.00D+00 1.10D+00 7.60D-01 7.20D-01 7.74D-01 CP: 6.99D-01 8.30D-01 8.23D-01 E= -3298.68943034685 Delta-E= -0.000000000859 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68943034685 IErMin= 9 ErrMin= 3.33D-07 ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-04-0.956D-04-0.125D-02-0.290D-02-0.727D-02-0.350D-02 Coeff-Com: 0.884D-01 0.353D+00 0.573D+00 Coeff: 0.158D-04-0.956D-04-0.125D-02-0.290D-02-0.727D-02-0.350D-02 Coeff: 0.884D-01 0.353D+00 0.573D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.73D-06 DE=-8.59D-10 OVMax= 3.03D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.10D+00 7.60D-01 7.21D-01 7.74D-01 CP: 7.02D-01 8.54D-01 8.91D-01 6.99D-01 E= -3298.68943034700 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 9.79D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68943034700 IErMin=10 ErrMin= 9.79D-08 ErrMax= 9.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-05 0.184D-03-0.399D-03-0.144D-02-0.649D-02-0.103D-01 Coeff-Com: 0.134D-01 0.113D+00 0.296D+00 0.596D+00 Coeff: -0.560D-05 0.184D-03-0.399D-03-0.144D-02-0.649D-02-0.103D-01 Coeff: 0.134D-01 0.113D+00 0.296D+00 0.596D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.08D-09 MaxDP=5.04D-07 DE=-1.51D-10 OVMax= 1.03D-06 Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -3298.68943035 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0283 KE= 3.207785748260D+03 PE=-2.292300297157D+04 EE= 8.839373315402D+03 Leave Link 502 at Sun Jan 5 01:40:05 2025, MaxMem= 4026531840 cpu: 1689.0 elap: 75.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:40:05 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= 42778 NPrTT= 267116 LenC2= 27023 LenP2D= 82926. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 306 Leave Link 701 at Sun Jan 5 01:40:08 2025, MaxMem= 4026531840 cpu: 71.3 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:40:08 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:40:21 2025, MaxMem= 4026531840 cpu: 302.6 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.51894896D+00-9.04586517D+00-1.10801763D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000273016 -0.000366972 0.000039757 2 6 0.000331155 0.000225193 0.000394451 3 6 0.000338547 0.000138271 -0.000652092 4 8 -0.000357978 -0.000422379 0.001191999 5 6 -0.000275300 -0.000230366 0.000140088 6 16 -0.000479030 -0.000247672 0.000161046 7 1 -0.000222016 0.000304896 -0.000167789 8 1 -0.000025132 -0.000008848 -0.000024445 9 1 0.000013705 -0.000063819 -0.000029518 10 1 0.000144338 -0.000011251 0.000043240 11 7 0.000858509 0.000198677 0.000189943 12 6 -0.001090793 -0.001420404 -0.000448801 13 6 0.000439502 0.001212048 0.000590950 14 8 -0.000033247 -0.000486919 -0.000843397 15 6 0.000049558 0.000617075 0.000356881 16 16 0.000189000 0.000346901 -0.000405933 17 1 -0.000141737 0.000357261 -0.000285566 18 1 0.000021405 -0.000324220 0.000189939 19 1 0.000046117 0.000085557 0.000023515 20 1 -0.000074907 -0.000095629 0.000037710 21 7 -0.000077952 -0.000300961 0.000323771 22 6 -0.000079314 0.000204355 0.000079508 23 6 -0.000470468 0.000472121 -0.000008209 24 8 0.000289651 -0.000206208 -0.000122926 25 6 0.000216144 -0.000261909 -0.000110228 26 6 -0.000073875 -0.000021736 0.000010450 27 7 -0.000091388 -0.000186312 0.000464900 28 6 -0.000433428 0.000077248 -0.000111364 29 6 -0.000168257 -0.000200757 -0.000156008 30 7 0.000114668 0.000151705 -0.000143159 31 1 -0.000100919 0.000024922 0.000079640 32 1 0.000187617 0.000233290 -0.000132584 33 1 0.000021647 0.000047997 -0.000054064 34 1 -0.000144502 0.000051853 0.000102039 35 1 -0.000078816 0.000146138 0.000152833 36 1 0.000143825 0.000111025 -0.000037451 37 1 0.000126686 0.000064081 -0.000065595 38 7 -0.000031026 -0.000108360 -0.000188120 39 6 0.000362893 0.000077313 0.000195570 40 6 -0.000838408 0.000358288 0.000120629 41 8 0.000258319 -0.000248801 0.000052101 42 6 0.000232432 -0.000157505 -0.000281612 43 6 -0.000215482 -0.000027408 0.000374654 44 7 0.000234360 -0.000065262 -0.000564325 45 6 0.000042971 0.000072706 -0.000088286 46 6 -0.000237479 -0.000117279 0.000487106 47 7 0.000577963 -0.000086614 0.000066511 48 1 0.000013767 0.000103084 -0.000105068 49 1 0.000046308 -0.000146228 0.000050135 50 1 -0.000060569 0.000152554 -0.000031775 51 1 0.000132808 0.000154984 0.000011968 52 1 -0.000022784 0.000053924 -0.000022299 53 1 -0.000112338 -0.000039499 0.000039872 54 1 -0.000067135 0.000059303 0.000106231 55 30 0.000392355 -0.000050746 -0.000260744 56 6 -0.000307058 -0.000135536 0.000066438 57 8 -0.000036783 -0.000009423 -0.000208898 58 6 0.000235954 0.000180342 -0.000034186 59 1 -0.000033913 0.000015890 0.000000929 60 1 0.000045344 -0.000103914 -0.000012052 61 1 -0.000070362 -0.000073125 0.000015753 62 7 -0.000067376 0.000075807 -0.000212428 63 1 0.000093559 0.000061920 0.000049508 64 1 -0.000124378 -0.000110246 0.000048531 65 6 -0.000185999 0.000222186 -0.000547498 66 8 -0.000135415 0.000048958 0.000336874 67 6 0.000239505 -0.000019758 0.000198916 68 1 0.000064377 0.000044339 -0.000079464 69 1 -0.000044756 -0.000008034 0.000000097 70 1 -0.000004460 -0.000034450 -0.000022171 71 7 -0.000146369 -0.000155109 -0.000553251 72 1 -0.000033483 0.000147844 0.000390004 73 1 0.000055922 0.000018943 -0.000032550 74 6 0.000436588 -0.000070075 -0.000607777 75 8 -0.000181906 0.000182310 0.000140481 76 6 0.000166010 -0.000046456 -0.000149714 77 1 0.000002177 0.000023623 0.000053144 78 1 -0.000080632 -0.000030694 0.000094131 79 1 0.000023613 -0.000083581 0.000108646 80 7 0.000103824 -0.000077026 -0.000031694 81 1 -0.000068860 -0.000166582 -0.000164908 82 1 0.000080833 -0.000111013 0.000013151 83 6 -0.000072943 -0.000201996 0.000423307 84 8 -0.000263936 0.000336208 -0.000204983 85 6 0.000229462 0.000006410 0.000157345 86 1 0.000026664 -0.000020438 -0.000005166 87 1 -0.000241298 0.000046030 0.000133161 88 1 0.000012896 -0.000010639 0.000029516 89 7 0.000250044 0.000009708 -0.000082281 90 1 -0.000018143 -0.000138805 -0.000102869 91 1 -0.000043688 -0.000012322 0.000055882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420404 RMS 0.000269430 Leave Link 716 at Sun Jan 5 01:40:21 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002245835 RMS 0.000385102 Search for a local minimum. Step number 96 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38510D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 87 89 90 93 85 94 95 96 DE= 1.13D-04 DEPred=-6.82D-05 R=-1.65D+00 Trust test=-1.65D+00 RLast= 2.59D-01 DXMaxT set to 5.36D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 1 1 1 1 -1 -1 1 1 1 ITU= 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 ITU= 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00000 0.00038 0.00112 0.00173 0.00230 Eigenvalues --- 0.00329 0.00376 0.00422 0.00444 0.00457 Eigenvalues --- 0.00508 0.00544 0.00554 0.00632 0.00659 Eigenvalues --- 0.00702 0.00761 0.00817 0.00956 0.01021 Eigenvalues --- 0.01074 0.01248 0.01335 0.01360 0.01415 Eigenvalues --- 0.01444 0.01479 0.01489 0.01575 0.01619 Eigenvalues --- 0.01713 0.01830 0.01877 0.02025 0.02061 Eigenvalues --- 0.02107 0.02114 0.02171 0.02193 0.02249 Eigenvalues --- 0.02272 0.02297 0.02355 0.02375 0.02402 Eigenvalues --- 0.02460 0.02483 0.02518 0.02537 0.02572 Eigenvalues --- 0.02631 0.02765 0.02944 0.03179 0.03307 Eigenvalues --- 0.03436 0.03576 0.03780 0.03895 0.03927 Eigenvalues --- 0.04171 0.04242 0.04324 0.04664 0.04744 Eigenvalues --- 0.04893 0.04937 0.05255 0.05330 0.05397 Eigenvalues --- 0.05447 0.05540 0.05831 0.05911 0.06071 Eigenvalues --- 0.06134 0.06353 0.06483 0.06558 0.06752 Eigenvalues --- 0.06792 0.06950 0.06964 0.07026 0.07219 Eigenvalues --- 0.07551 0.07573 0.07598 0.07616 0.08072 Eigenvalues --- 0.08297 0.09575 0.09675 0.09877 0.10136 Eigenvalues --- 0.10772 0.11443 0.11590 0.11727 0.12729 Eigenvalues --- 0.13038 0.13122 0.13809 0.14166 0.14619 Eigenvalues --- 0.14769 0.15080 0.15391 0.15655 0.15780 Eigenvalues --- 0.15833 0.15922 0.15931 0.15940 0.15958 Eigenvalues --- 0.15962 0.15979 0.15988 0.15994 0.15997 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16010 Eigenvalues --- 0.16020 0.16040 0.16048 0.16081 0.16094 Eigenvalues --- 0.16120 0.16180 0.16211 0.16348 0.16438 Eigenvalues --- 0.16783 0.16994 0.17494 0.17872 0.18102 Eigenvalues --- 0.18230 0.19294 0.19610 0.20373 0.20954 Eigenvalues --- 0.21270 0.21933 0.22230 0.22378 0.22525 Eigenvalues --- 0.22836 0.23066 0.23161 0.23524 0.23709 Eigenvalues --- 0.23964 0.24104 0.24174 0.24793 0.24880 Eigenvalues --- 0.24952 0.25012 0.25049 0.25143 0.25210 Eigenvalues --- 0.25284 0.25474 0.25516 0.25649 0.25901 Eigenvalues --- 0.26177 0.26359 0.27306 0.28759 0.28987 Eigenvalues --- 0.29151 0.29396 0.29696 0.29962 0.30400 Eigenvalues --- 0.30496 0.31363 0.31515 0.31570 0.31622 Eigenvalues --- 0.31852 0.32128 0.33284 0.33444 0.33586 Eigenvalues --- 0.34559 0.34679 0.34746 0.34793 0.34805 Eigenvalues --- 0.34810 0.34812 0.34813 0.34814 0.34816 Eigenvalues --- 0.34820 0.34850 0.34982 0.35704 0.35753 Eigenvalues --- 0.35855 0.35932 0.35991 0.36014 0.36036 Eigenvalues --- 0.36066 0.36087 0.36106 0.36115 0.36139 Eigenvalues --- 0.36161 0.36180 0.36355 0.36460 0.36690 Eigenvalues --- 0.37851 0.39485 0.41785 0.43990 0.44626 Eigenvalues --- 0.45044 0.45773 0.45969 0.45974 0.45982 Eigenvalues --- 0.46016 0.46030 0.46070 0.46566 0.47770 Eigenvalues --- 0.48134 0.50712 0.51206 0.51238 0.51379 Eigenvalues --- 0.51449 0.51508 0.52596 0.53512 0.54101 Eigenvalues --- 0.54357 0.54734 0.55037 0.55395 0.56144 Eigenvalues --- 0.56314 0.57171 0.57849 0.58468 0.62713 Eigenvalues --- 0.74703 0.91019 0.91495 0.91960 0.92815 Eigenvalues --- 0.95141 0.97395 0.97887 1.02131 1.37099 Eigenvalues --- 1.59860 4.59645 Eigenvalue 1 is 4.98D-06 Eigenvector: D188 D191 D187 D189 D68 1 -0.27129 -0.23595 -0.22315 -0.22254 -0.20069 D69 D33 D190 D192 D165 1 -0.18838 0.18816 -0.18781 -0.18719 0.17424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 RFO step: Lambda=-3.48673378D-04. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-03 Rises=T DC= 1.13D-04 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2259598032D-01 NUsed= 3 OKEnD=T EnDIS=T InvSVX: RCond= 1.57D-03 Info= 0 Equed=N FErr= 4.38D-14 BErr= 0.00D+00 Old DIIS coefficients: 0.29134 -3.48064 4.18930 EnCoef did 51 forward-backward iterations IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.37194 0.23921 0.38885 Iteration 1 RMS(Cart)= 0.14856301 RMS(Int)= 0.00223399 Iteration 2 RMS(Cart)= 0.00979003 RMS(Int)= 0.00004049 Iteration 3 RMS(Cart)= 0.00002585 RMS(Int)= 0.00003984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003984 ITry= 1 IFail=0 DXMaxC= 5.59D-01 DCOld= 1.00D+10 DXMaxT= 5.36D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75659 -0.00025 -0.00067 0.00146 0.00079 2.75738 R2 1.91145 0.00003 0.00006 0.00015 0.00021 1.91166 R3 2.57543 -0.00002 0.00019 0.00160 0.00179 2.57722 R4 2.89524 -0.00023 -0.00026 0.00109 0.00084 2.89608 R5 2.91655 -0.00027 0.00129 -0.00478 -0.00349 2.91306 R6 2.06376 0.00002 -0.00011 -0.00053 -0.00064 2.06312 R7 2.35162 0.00081 0.00021 -0.00002 0.00020 2.35182 R8 2.53016 0.00013 0.00059 0.00034 0.00093 2.53109 R9 3.49864 0.00030 -0.00019 0.00056 0.00037 3.49901 R10 2.06666 0.00006 0.00004 -0.00006 -0.00002 2.06664 R11 2.06576 0.00000 0.00016 -0.00027 -0.00011 2.06565 R12 4.42719 -0.00098 -0.00522 0.00422 -0.00101 4.42618 R13 2.75864 0.00101 0.00246 -0.00293 -0.00047 2.75817 R14 1.92283 -0.00006 -0.00028 0.00043 0.00015 1.92298 R15 2.57057 0.00024 0.00022 -0.00093 -0.00072 2.56986 R16 2.91927 -0.00059 -0.00114 -0.00011 -0.00125 2.91802 R17 2.91743 -0.00083 -0.00273 0.00181 -0.00092 2.91651 R18 2.06102 -0.00010 -0.00013 -0.00005 -0.00018 2.06084 R19 2.32743 -0.00076 -0.00023 -0.00068 -0.00091 2.32652 R20 2.56490 -0.00007 0.00011 0.00225 0.00236 2.56726 R21 3.49809 0.00035 -0.00015 -0.00009 -0.00025 3.49784 R22 2.06887 0.00001 -0.00003 -0.00010 -0.00013 2.06874 R23 2.06397 -0.00004 -0.00007 0.00016 0.00009 2.06406 R24 4.41015 0.00011 -0.00136 0.00474 0.00339 4.41354 R25 2.74835 0.00035 0.00034 -0.00010 0.00023 2.74859 R26 1.91210 -0.00010 -0.00005 0.00009 0.00004 1.91214 R27 2.58850 -0.00036 -0.00040 0.00110 0.00069 2.58920 R28 2.91086 0.00028 0.00035 -0.00053 -0.00018 2.91069 R29 2.93666 -0.00025 -0.00035 -0.00014 -0.00049 2.93617 R30 2.06829 -0.00014 -0.00018 0.00009 -0.00008 2.06821 R31 2.33854 -0.00034 -0.00056 -0.00017 -0.00073 2.33781 R32 2.53936 0.00039 0.00057 -0.00014 0.00043 2.53979 R33 2.82308 0.00014 0.00022 0.00011 0.00033 2.82341 R34 2.07364 -0.00004 0.00008 0.00011 0.00019 2.07383 R35 2.07008 -0.00018 -0.00037 -0.00006 -0.00042 2.06966 R36 2.61628 0.00053 0.00071 -0.00041 0.00029 2.61657 R37 2.59207 -0.00013 0.00006 -0.00023 -0.00017 2.59190 R38 2.55189 0.00042 0.00035 0.00003 0.00038 2.55227 R39 1.91261 0.00012 0.00023 0.00010 0.00033 1.91294 R40 2.61281 -0.00035 0.00005 -0.00041 -0.00037 2.61245 R41 2.04098 0.00007 0.00008 -0.00012 -0.00004 2.04095 R42 2.50555 0.00005 -0.00029 0.00030 0.00001 2.50556 R43 2.04034 -0.00003 0.00003 0.00003 0.00006 2.04040 R44 4.01226 -0.00020 -0.00255 -0.00915 -0.01170 4.00056 R45 2.74418 0.00014 -0.00008 0.00003 -0.00005 2.74413 R46 1.92950 -0.00006 -0.00023 0.00071 0.00049 1.92999 R47 2.58763 0.00059 0.00065 0.00014 0.00079 2.58842 R48 2.91643 0.00022 0.00081 -0.00065 0.00016 2.91659 R49 2.92897 0.00053 0.00026 -0.00078 -0.00052 2.92846 R50 2.06983 -0.00015 -0.00025 -0.00003 -0.00028 2.06954 R51 2.32832 -0.00010 -0.00011 -0.00010 -0.00021 2.32811 R52 2.55078 -0.00004 -0.00005 0.00016 0.00011 2.55090 R53 2.82318 -0.00019 -0.00015 -0.00102 -0.00117 2.82201 R54 2.07156 -0.00016 -0.00032 0.00010 -0.00021 2.07135 R55 2.06659 -0.00004 0.00003 0.00061 0.00064 2.06723 R56 2.61797 0.00001 0.00025 -0.00009 0.00016 2.61813 R57 2.59141 -0.00007 -0.00017 -0.00031 -0.00048 2.59093 R58 2.55486 -0.00002 0.00002 0.00036 0.00038 2.55523 R59 1.91250 0.00005 0.00005 -0.00025 -0.00020 1.91230 R60 2.61245 -0.00004 -0.00003 0.00008 0.00006 2.61250 R61 2.03906 -0.00000 0.00004 -0.00026 -0.00022 2.03884 R62 2.50710 -0.00008 -0.00013 -0.00055 -0.00068 2.50641 R63 2.03992 0.00004 0.00005 -0.00003 0.00001 2.03993 R64 4.01610 -0.00049 -0.00001 0.00495 0.00494 4.02104 R65 2.32925 0.00017 0.00027 -0.00051 -0.00023 2.32902 R66 2.86983 0.00012 0.00000 0.00005 0.00005 2.86987 R67 2.06774 -0.00003 -0.00025 0.00029 0.00004 2.06777 R68 2.06609 -0.00008 -0.00015 -0.00010 -0.00025 2.06584 R69 2.06938 0.00006 0.00023 -0.00018 0.00006 2.06944 R70 1.90904 -0.00007 -0.00004 -0.00012 -0.00017 1.90887 R71 1.91423 -0.00007 -0.00007 0.00004 -0.00003 1.91421 R72 2.33200 0.00032 0.00027 0.00036 0.00063 2.33263 R73 2.87335 0.00011 0.00035 0.00013 0.00048 2.87383 R74 2.06879 0.00000 0.00009 0.00034 0.00042 2.06922 R75 2.06638 -0.00003 -0.00004 -0.00014 -0.00019 2.06619 R76 2.06922 -0.00001 -0.00012 -0.00025 -0.00037 2.06885 R77 1.92333 -0.00035 -0.00016 0.00021 0.00004 1.92337 R78 1.91167 -0.00001 0.00014 0.00000 0.00015 1.91181 R79 2.32471 0.00023 0.00024 -0.00041 -0.00017 2.32454 R80 2.86453 0.00019 0.00043 0.00011 0.00053 2.86507 R81 2.06661 -0.00004 -0.00039 -0.00043 -0.00082 2.06580 R82 2.06592 -0.00009 -0.00013 0.00009 -0.00005 2.06587 R83 2.06982 0.00012 0.00045 0.00035 0.00080 2.07062 R84 1.90985 0.00007 0.00012 -0.00008 0.00003 1.90988 R85 1.91152 -0.00006 0.00000 0.00018 0.00018 1.91170 R86 2.32875 0.00045 0.00026 0.00029 0.00055 2.32930 R87 2.86856 0.00030 0.00039 -0.00027 0.00011 2.86867 R88 2.07150 -0.00001 0.00008 -0.00029 -0.00021 2.07129 R89 2.06421 -0.00023 -0.00008 -0.00007 -0.00015 2.06405 R90 2.06727 0.00000 -0.00028 0.00048 0.00020 2.06747 R91 1.90818 -0.00011 -0.00015 -0.00006 -0.00021 1.90797 R92 1.91014 0.00002 0.00003 -0.00009 -0.00005 1.91008 A1 2.04515 -0.00003 0.00061 0.00035 0.00098 2.04613 A2 2.14373 -0.00060 -0.00275 0.00054 -0.00219 2.14154 A3 2.09184 0.00064 0.00263 -0.00145 0.00120 2.09303 A4 1.86474 0.00032 0.00317 -0.00108 0.00208 1.86683 A5 1.93988 0.00038 0.00015 0.00136 0.00151 1.94139 A6 1.86615 -0.00043 -0.00109 -0.00314 -0.00422 1.86192 A7 1.94713 -0.00124 -0.00039 0.00148 0.00109 1.94822 A8 1.93707 0.00061 -0.00064 -0.00008 -0.00072 1.93636 A9 1.90710 0.00040 -0.00117 0.00123 0.00006 1.90717 A10 2.09574 -0.00143 0.00072 -0.00033 0.00039 2.09613 A11 2.04670 0.00077 -0.00065 -0.00079 -0.00144 2.04526 A12 2.14016 0.00068 0.00000 0.00095 0.00095 2.14111 A13 1.96380 0.00102 -0.00046 -0.00271 -0.00317 1.96063 A14 1.87075 0.00047 -0.00073 0.00330 0.00258 1.87333 A15 1.90464 -0.00107 -0.00068 -0.00026 -0.00095 1.90369 A16 1.91377 -0.00079 -0.00110 0.00118 0.00008 1.91385 A17 1.92527 0.00025 0.00210 -0.00182 0.00028 1.92555 A18 1.88317 0.00008 0.00083 0.00058 0.00141 1.88458 A19 1.82154 -0.00206 0.00906 -0.00710 0.00196 1.82350 A20 2.04527 0.00033 -0.00027 0.00013 -0.00018 2.04508 A21 2.15027 -0.00003 0.00056 0.00053 0.00105 2.15131 A22 2.08750 -0.00029 -0.00020 -0.00131 -0.00156 2.08595 A23 1.94767 -0.00036 -0.00140 0.00229 0.00089 1.94856 A24 1.89611 0.00051 0.00205 -0.00118 0.00086 1.89697 A25 1.86335 -0.00008 0.00030 0.00238 0.00268 1.86603 A26 1.98356 -0.00009 0.00177 -0.00340 -0.00163 1.98193 A27 1.84348 0.00019 -0.00225 0.00131 -0.00095 1.84253 A28 1.92568 -0.00019 -0.00068 -0.00099 -0.00167 1.92401 A29 2.11817 0.00021 -0.00130 0.00253 0.00122 2.11940 A30 2.02008 -0.00041 0.00172 -0.00194 -0.00023 2.01985 A31 2.14490 0.00020 -0.00040 -0.00055 -0.00096 2.14394 A32 1.99902 0.00002 -0.00280 0.00588 0.00308 2.00210 A33 1.87120 -0.00001 0.00029 -0.00097 -0.00067 1.87052 A34 1.91143 -0.00001 0.00177 -0.00127 0.00050 1.91193 A35 1.90428 -0.00040 0.00050 -0.00333 -0.00283 1.90145 A36 1.90163 0.00036 -0.00093 -0.00136 -0.00229 1.89934 A37 1.87212 0.00002 0.00146 0.00078 0.00223 1.87436 A38 1.77255 0.00225 0.00239 -0.00031 0.00208 1.77463 A39 2.07358 -0.00018 -0.00046 -0.00016 -0.00062 2.07295 A40 2.10250 0.00041 0.00042 -0.00070 -0.00030 2.10220 A41 2.08176 -0.00021 -0.00007 -0.00081 -0.00089 2.08088 A42 1.96905 -0.00009 0.00041 -0.00039 0.00002 1.96907 A43 1.89922 -0.00016 -0.00011 -0.00019 -0.00031 1.89892 A44 1.89906 0.00020 0.00144 0.00003 0.00147 1.90054 A45 1.94527 0.00006 -0.00126 -0.00103 -0.00229 1.94298 A46 1.83235 0.00009 0.00006 0.00070 0.00076 1.83311 A47 1.91736 -0.00009 -0.00048 0.00098 0.00050 1.91786 A48 2.09124 0.00022 -0.00040 -0.00019 -0.00058 2.09066 A49 2.03217 -0.00021 0.00027 0.00001 0.00028 2.03245 A50 2.15851 -0.00001 0.00004 0.00025 0.00029 2.15880 A51 2.00282 0.00035 0.00046 0.00012 0.00057 2.00339 A52 1.87181 0.00017 0.00086 0.00086 0.00172 1.87352 A53 1.90610 -0.00035 -0.00058 -0.00101 -0.00158 1.90451 A54 1.92340 -0.00028 -0.00125 0.00008 -0.00117 1.92223 A55 1.88715 0.00004 0.00021 0.00006 0.00026 1.88741 A56 1.86817 0.00004 0.00029 -0.00013 0.00016 1.86833 A57 2.16079 0.00063 0.00108 -0.00157 -0.00049 2.16031 A58 2.29302 -0.00058 -0.00110 0.00141 0.00031 2.29333 A59 1.82922 -0.00005 0.00009 0.00017 0.00026 1.82948 A60 1.89709 -0.00030 -0.00071 0.00028 -0.00044 1.89666 A61 2.20185 0.00033 0.00207 -0.00174 0.00032 2.20217 A62 2.18418 -0.00003 -0.00139 0.00144 0.00005 2.18422 A63 1.91765 0.00028 0.00024 -0.00025 -0.00001 1.91764 A64 2.24447 -0.00004 0.00061 0.00005 0.00065 2.24513 A65 2.12101 -0.00024 -0.00082 0.00021 -0.00061 2.12040 A66 1.92450 0.00006 0.00071 -0.00065 0.00006 1.92456 A67 2.16385 0.00008 -0.00045 0.00129 0.00084 2.16470 A68 2.19482 -0.00014 -0.00027 -0.00064 -0.00091 2.19392 A69 1.85622 0.00001 -0.00032 0.00047 0.00015 1.85637 A70 2.22408 -0.00079 -0.01092 0.00589 -0.00504 2.21904 A71 2.18560 0.00078 0.00989 -0.00677 0.00314 2.18874 A72 2.06717 0.00002 -0.00081 0.00089 0.00005 2.06723 A73 2.11964 -0.00015 0.00050 -0.00008 0.00040 2.12004 A74 2.06280 0.00014 0.00096 0.00149 0.00243 2.06523 A75 1.99740 -0.00023 0.00033 0.00015 0.00048 1.99788 A76 1.95127 0.00060 -0.00005 -0.00052 -0.00057 1.95071 A77 1.85386 -0.00020 0.00095 0.00013 0.00108 1.85494 A78 1.90058 -0.00018 -0.00014 -0.00048 -0.00062 1.89995 A79 1.84507 0.00008 -0.00111 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3.11005 0.00009 0.00032 0.00614 0.00646 3.11651 D159 -3.13639 -0.00019 -0.00049 -0.00935 -0.00984 3.13695 D160 -0.01114 -0.00015 -0.00533 0.00226 -0.00306 -0.01420 D161 -1.45425 0.00015 0.00652 0.06467 0.07120 -1.38305 D162 1.64733 0.00019 0.01083 0.06438 0.07520 1.72253 D163 2.71509 0.00002 0.00574 0.06605 0.07179 2.78688 D164 -0.46652 0.00005 0.01004 0.06575 0.07579 -0.39073 D165 0.67284 0.00010 0.00551 0.06701 0.07253 0.74537 D166 -2.50877 0.00014 0.00982 0.06671 0.07653 -2.43224 D167 3.11755 -0.00027 0.00018 0.00073 0.00092 3.11848 D168 -0.04389 0.00001 0.00410 -0.00302 0.00108 -0.04281 D169 0.00731 -0.00029 -0.00321 0.00103 -0.00218 0.00513 D170 3.12905 -0.00001 0.00071 -0.00273 -0.00202 3.12703 D171 -3.11152 0.00014 -0.00207 -0.00055 -0.00262 -3.11414 D172 0.00843 -0.00002 -0.00543 -0.00557 -0.01100 -0.00258 D173 -0.00402 0.00017 0.00157 -0.00075 0.00081 -0.00320 D174 3.11593 0.00001 -0.00179 -0.00577 -0.00757 3.10836 D175 -0.00823 0.00032 0.00382 -0.00097 0.00285 -0.00538 D176 3.13049 0.00023 0.00383 0.00093 0.00475 3.13524 D177 -3.13021 0.00004 -0.00006 0.00275 0.00270 -3.12751 D178 0.00851 -0.00004 -0.00004 0.00464 0.00460 0.01311 D179 -0.00078 0.00001 0.00066 0.00020 0.00086 0.00008 D180 -3.10532 -0.00018 -0.00225 0.01442 0.01215 -3.09317 D181 -3.12230 0.00017 0.00380 0.00485 0.00865 -3.11364 D182 0.05635 -0.00002 0.00089 0.01907 0.01995 0.07629 D183 0.00552 -0.00020 -0.00274 0.00047 -0.00226 0.00325 D184 3.10930 0.00000 0.00060 -0.01483 -0.01426 3.09504 D185 -3.13312 -0.00012 -0.00275 -0.00147 -0.00422 -3.13734 D186 -0.02934 0.00009 0.00058 -0.01678 -0.01622 -0.04556 D187 1.62895 0.00006 -0.02318 -0.09005 -0.11322 1.51573 D188 -2.31260 -0.00011 -0.03183 -0.11075 -0.14258 -2.45518 D189 -0.36397 0.00086 -0.02006 -0.08905 -0.10912 -0.47310 D190 -1.46774 -0.00018 -0.02692 -0.07232 -0.09923 -1.56697 D191 0.87391 -0.00034 -0.03557 -0.09303 -0.12860 0.74531 D192 2.82253 0.00063 -0.02380 -0.07133 -0.09514 2.72739 D193 -2.22644 0.00003 -0.01550 0.02022 0.00472 -2.22172 D194 -0.10245 0.00007 -0.01491 0.01930 0.00439 -0.09805 D195 2.01725 0.00004 -0.01621 0.02112 0.00490 2.02215 D196 0.91765 -0.00005 -0.01531 0.01691 0.00161 0.91926 D197 3.04165 -0.00001 -0.01471 0.01599 0.00128 3.04293 D198 -1.12185 -0.00004 -0.01602 0.01781 0.00179 -1.12006 D199 -2.15725 0.00007 0.01435 0.01947 0.03382 -2.12342 D200 -0.03539 0.00011 0.01417 0.01869 0.03286 -0.00253 D201 2.08742 0.00002 0.01390 0.01993 0.03383 2.12125 D202 0.99552 -0.00007 0.00896 0.01849 0.02744 1.02296 D203 3.11737 -0.00003 0.00877 0.01771 0.02648 -3.13934 D204 -1.04300 -0.00012 0.00850 0.01895 0.02745 -1.01555 D205 -2.29657 -0.00006 -0.03085 -0.04581 -0.07666 -2.37323 D206 -0.17011 -0.00003 -0.03032 -0.04477 -0.07508 -0.24520 D207 1.94337 -0.00004 -0.03197 -0.04729 -0.07926 1.86411 D208 0.84248 0.00003 -0.02815 -0.04401 -0.07216 0.77033 D209 2.96894 0.00006 -0.02761 -0.04297 -0.07058 2.89836 D210 -1.20076 0.00005 -0.02926 -0.04549 -0.07476 -1.27551 D211 -1.87535 -0.00001 0.01712 -0.02402 -0.00689 -1.88224 D212 0.24095 -0.00007 0.01442 -0.02162 -0.00719 0.23376 D213 2.37097 0.00001 0.01563 -0.02308 -0.00745 2.36352 D214 1.23608 -0.00000 0.01836 -0.02459 -0.00624 1.22985 D215 -2.93080 -0.00006 0.01566 -0.02219 -0.00653 -2.93734 D216 -0.80079 0.00002 0.01686 -0.02365 -0.00679 -0.80758 Item Value Threshold Converged? Maximum Force 0.002246 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.559375 0.001800 NO RMS Displacement 0.148915 0.001200 NO Predicted change in Energy=-2.302994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:40:21 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.039763 4.824522 -0.731736 2 6 0 1.801856 4.976091 -1.489173 3 6 0 1.467157 6.471561 -1.504173 4 8 0 1.366051 7.099269 -0.434309 5 6 0 0.661865 4.145002 -0.867871 6 16 0 -0.869602 4.162619 -1.908400 7 1 0 3.134162 5.369985 0.114967 8 1 0 2.005106 4.611516 -2.497985 9 1 0 1.025291 3.118625 -0.765555 10 1 0 0.445361 4.527605 0.132928 11 7 0 -0.493112 8.994258 0.885304 12 6 0 -1.481440 8.071932 1.435615 13 6 0 -0.887383 7.212484 2.572649 14 8 0 -1.400169 7.184836 3.691575 15 6 0 -2.078246 7.239883 0.280867 16 16 0 -3.338646 5.987783 0.800255 17 1 0 0.209501 8.604306 0.260985 18 1 0 -2.257121 8.679709 1.902766 19 1 0 -2.542792 7.943127 -0.417763 20 1 0 -1.274846 6.729784 -0.255200 21 7 0 -2.717730 -3.372502 2.180823 22 6 0 -3.130814 -2.000117 1.932909 23 6 0 -3.939537 -1.845591 0.631172 24 8 0 -4.774139 -0.938005 0.530261 25 6 0 -1.870597 -1.091293 1.926425 26 6 0 -2.149462 0.364917 1.742112 27 7 0 -2.758358 1.159229 2.698937 28 6 0 -1.916768 1.206157 0.684102 29 6 0 -2.883069 2.410623 2.206399 30 7 0 -2.382768 2.473581 0.980144 31 1 0 -1.729296 -3.580024 2.242412 32 1 0 -3.812371 -1.685791 2.729463 33 1 0 -1.342257 -1.257817 2.873769 34 1 0 -1.199495 -1.414277 1.123432 35 1 0 -3.050374 0.864622 3.622327 36 1 0 -1.453287 0.983043 -0.265559 37 1 0 -3.325177 3.232446 2.749512 38 7 0 -7.372558 0.087229 -0.537112 39 6 0 -7.693052 0.258087 -1.943089 40 6 0 -8.433765 -0.936930 -2.579750 41 8 0 -8.677067 -0.945223 -3.787440 42 6 0 -6.431220 0.572051 -2.786117 43 6 0 -5.703109 1.803339 -2.357327 44 7 0 -6.085289 3.095289 -2.680259 45 6 0 -4.591007 1.954955 -1.569896 46 6 0 -5.219152 3.959128 -2.104103 47 7 0 -4.297228 3.297257 -1.417700 48 1 0 -6.494912 -0.373318 -0.290733 49 1 0 -8.390510 1.100590 -1.998810 50 1 0 -5.736738 -0.272778 -2.712511 51 1 0 -6.741919 0.636974 -3.832985 52 1 0 -6.869000 3.357725 -3.264174 53 1 0 -4.007413 1.185467 -1.088911 54 1 0 -5.287434 5.031868 -2.203360 55 30 0 -2.628346 4.091283 -0.363154 56 6 0 4.008536 3.928084 -1.075026 57 8 0 3.918531 3.204377 -2.068562 58 6 0 5.212456 3.878464 -0.150645 59 1 0 6.121056 3.996668 -0.748801 60 1 0 5.196874 4.643586 0.630011 61 1 0 5.256940 2.891891 0.322576 62 7 0 1.339606 7.058090 -2.701543 63 1 0 1.374334 6.529698 -3.561753 64 1 0 1.094536 8.039474 -2.755421 65 6 0 -0.444704 10.314665 1.207073 66 8 0 -1.236518 10.852493 1.986463 67 6 0 0.663169 11.105693 0.529122 68 1 0 1.297897 11.556913 1.298868 69 1 0 1.286724 10.501908 -0.135787 70 1 0 0.215692 11.922795 -0.045912 71 7 0 0.222736 6.497517 2.253152 72 1 0 0.714373 6.619203 1.370309 73 1 0 0.696008 6.001175 2.996906 74 6 0 -3.624962 -4.303031 2.614805 75 8 0 -4.826524 -4.044753 2.666495 76 6 0 -3.055201 -5.647732 3.021983 77 1 0 -3.683857 -6.440927 2.608875 78 1 0 -2.023138 -5.795887 2.693335 79 1 0 -3.089068 -5.730931 4.114017 80 7 0 -3.636583 -2.694088 -0.366128 81 1 0 -3.013596 -3.475283 -0.214263 82 1 0 -4.147115 -2.643357 -1.238008 83 6 0 -8.037386 0.783098 0.437536 84 8 0 -9.018565 1.490162 0.199454 85 6 0 -7.506419 0.592812 1.846896 86 1 0 -8.217485 -0.017972 2.414976 87 1 0 -6.526017 0.111865 1.869445 88 1 0 -7.450420 1.569643 2.336418 89 7 0 -8.791588 -1.928684 -1.736806 90 1 0 -8.568124 -1.882772 -0.753264 91 1 0 -9.298729 -2.726833 -2.093776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679831 0.0271952 0.0239099 Leave Link 202 at Sun Jan 5 01:40:21 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7580.4588180430 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6795 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.87D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 437 GePol: Fraction of low-weight points (<1% of avg) = 6.43% GePol: Cavity surface area = 865.322 Ang**2 GePol: Cavity volume = 974.452 Ang**3 Leave Link 301 at Sun Jan 5 01:40:21 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 27072 LenP2D= 83049. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:40:22 2025, MaxMem= 4026531840 cpu: 21.7 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:40:22 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.022622 0.033747 -0.013065 Rot= 1.000000 0.000299 0.000039 -0.000855 Ang= 0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39301931123 Leave Link 401 at Sun Jan 5 01:40:25 2025, MaxMem= 4026531840 cpu: 67.7 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 138516075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 6792. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 6792 6693. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 6792. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 6791 6692. E= -3298.62999787371 DIIS: error= 3.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.62999787371 IErMin= 1 ErrMin= 3.28D-03 ErrMax= 3.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-02 BMatP= 3.22D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.756 Goal= None Shift= 0.000 GapD= 0.756 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.60D-04 MaxDP=1.87D-02 OVMax= 3.76D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.60D-04 CP: 9.99D-01 E= -3298.68874781300 Delta-E= -0.058749939290 Rises=F Damp=F DIIS: error= 4.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68874781300 IErMin= 2 ErrMin= 4.14D-04 ErrMax= 4.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-04 BMatP= 3.22D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.14D-03 Coeff-Com: -0.684D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.681D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.76D-05 MaxDP=2.84D-03 DE=-5.87D-02 OVMax= 5.98D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.81D-05 CP: 9.99D-01 1.09D+00 E= -3298.68926464758 Delta-E= -0.000516834587 Rises=F Damp=F DIIS: error= 4.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68926464758 IErMin= 2 ErrMin= 4.14D-04 ErrMax= 4.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 4.15D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.47D-03 Coeff-Com: -0.416D-01 0.567D+00 0.474D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.414D-01 0.565D+00 0.477D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.85D-05 MaxDP=2.59D-03 DE=-5.17D-04 OVMax= 4.84D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.10D-05 CP: 9.99D-01 1.10D+00 6.09D-01 E= -3298.68950482240 Delta-E= -0.000240174817 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68950482240 IErMin= 4 ErrMin= 2.20D-04 ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-05 BMatP= 3.41D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 Coeff-Com: -0.116D-01 0.142D+00 0.304D+00 0.565D+00 Coeff-En: 0.000D+00 0.000D+00 0.164D+00 0.836D+00 Coeff: -0.116D-01 0.142D+00 0.304D+00 0.566D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=9.68D-04 DE=-2.40D-04 OVMax= 1.84D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.85D-06 CP: 9.99D-01 1.10D+00 6.93D-01 6.90D-01 E= -3298.68955405007 Delta-E= -0.000049227670 Rises=F Damp=F DIIS: error= 6.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68955405007 IErMin= 5 ErrMin= 6.54D-05 ErrMax= 6.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 6.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02 0.214D-01 0.114D+00 0.289D+00 0.578D+00 Coeff: -0.230D-02 0.214D-01 0.114D+00 0.289D+00 0.578D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=3.06D-04 DE=-4.92D-05 OVMax= 3.19D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 9.99D-01 1.10D+00 7.07D-01 7.46D-01 7.71D-01 E= -3298.68955718840 Delta-E= -0.000003138332 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68955718840 IErMin= 6 ErrMin= 2.60D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-07 BMatP= 3.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-03-0.126D-01 0.107D-01 0.615D-01 0.308D+00 0.632D+00 Coeff: 0.612D-03-0.126D-01 0.107D-01 0.615D-01 0.308D+00 0.632D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=8.76D-05 DE=-3.14D-06 OVMax= 1.08D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.50D-07 CP: 9.99D-01 1.10D+00 7.15D-01 7.55D-01 8.03D-01 CP: 6.94D-01 E= -3298.68955764840 Delta-E= -0.000000459999 Rises=F Damp=F DIIS: error= 6.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68955764840 IErMin= 7 ErrMin= 6.17D-06 ErrMax= 6.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-08 BMatP= 5.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-03-0.790D-02-0.787D-03 0.166D-01 0.131D+00 0.339D+00 Coeff-Com: 0.522D+00 Coeff: 0.452D-03-0.790D-02-0.787D-03 0.166D-01 0.131D+00 0.339D+00 Coeff: 0.522D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=3.82D-05 DE=-4.60D-07 OVMax= 5.55D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.67D-07 CP: 9.99D-01 1.10D+00 7.15D-01 7.57D-01 8.17D-01 CP: 7.29D-01 7.27D-01 E= -3298.68955768979 Delta-E= -0.000000041393 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68955768979 IErMin= 8 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-09 BMatP= 4.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03-0.246D-02-0.211D-02-0.169D-03 0.263D-01 0.940D-01 Coeff-Com: 0.298D+00 0.586D+00 Coeff: 0.160D-03-0.246D-02-0.211D-02-0.169D-03 0.263D-01 0.940D-01 Coeff: 0.298D+00 0.586D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=1.38D-05 DE=-4.14D-08 OVMax= 2.35D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.78D-08 CP: 9.99D-01 1.10D+00 7.15D-01 7.58D-01 8.23D-01 CP: 7.38D-01 8.03D-01 7.95D-01 E= -3298.68955769588 Delta-E= -0.000000006090 Rises=F Damp=F DIIS: error= 8.54D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68955769588 IErMin= 9 ErrMin= 8.54D-07 ErrMax= 8.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 6.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-04-0.819D-04-0.111D-02-0.294D-02-0.711D-02-0.311D-02 Coeff-Com: 0.839D-01 0.337D+00 0.594D+00 Coeff: 0.172D-04-0.819D-04-0.111D-02-0.294D-02-0.711D-02-0.311D-02 Coeff: 0.839D-01 0.337D+00 0.594D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=5.63D-06 DE=-6.09D-09 OVMax= 5.87D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.01D-08 CP: 9.99D-01 1.10D+00 7.15D-01 7.58D-01 8.23D-01 CP: 7.46D-01 8.27D-01 8.55D-01 7.49D-01 E= -3298.68955769673 Delta-E= -0.000000000848 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68955769673 IErMin=10 ErrMin= 2.16D-07 ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-11 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.907D-05 0.228D-03-0.294D-03-0.138D-02-0.616D-02-0.116D-01 Coeff-Com: 0.623D-02 0.894D-01 0.266D+00 0.658D+00 Coeff: -0.907D-05 0.228D-03-0.294D-03-0.138D-02-0.616D-02-0.116D-01 Coeff: 0.623D-02 0.894D-01 0.266D+00 0.658D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=1.38D-06 DE=-8.48D-10 OVMax= 1.73D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.57D-09 CP: 9.99D-01 1.10D+00 7.15D-01 7.58D-01 8.23D-01 CP: 7.45D-01 8.35D-01 8.74D-01 7.75D-01 7.02D-01 E= -3298.68955769665 Delta-E= 0.000000000084 Rises=F Damp=F DIIS: error= 9.58D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3298.68955769673 IErMin=11 ErrMin= 9.58D-08 ErrMax= 9.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-12 BMatP= 6.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-05 0.120D-03-0.952D-04-0.558D-03-0.278D-02-0.575D-02 Coeff-Com: -0.103D-02 0.289D-01 0.108D+00 0.345D+00 0.528D+00 Coeff: -0.541D-05 0.120D-03-0.952D-04-0.558D-03-0.278D-02-0.575D-02 Coeff: -0.103D-02 0.289D-01 0.108D+00 0.345D+00 0.528D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.01D-09 MaxDP=4.21D-07 DE= 8.37D-11 OVMax= 7.09D-07 Error on total polarization charges = 0.01322 SCF Done: E(RB3LYP) = -3298.68955770 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0283 KE= 3.207781719194D+03 PE=-2.292955287580D+04 EE= 8.842622780866D+03 Leave Link 502 at Sun Jan 5 01:41:46 2025, MaxMem= 4026531840 cpu: 1826.2 elap: 80.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:41:46 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 27072 LenP2D= 83049. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 307 Leave Link 701 at Sun Jan 5 01:41:49 2025, MaxMem= 4026531840 cpu: 70.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:41:49 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:42:02 2025, MaxMem= 4026531840 cpu: 304.2 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.79045363D+00-8.99254848D+00-6.85170373D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000344070 -0.000462715 -0.000023353 2 6 0.000783557 0.000155770 0.000132229 3 6 0.000454578 -0.000099237 -0.000416688 4 8 -0.000176656 -0.000068489 0.000119214 5 6 -0.000566246 -0.000085942 0.000363334 6 16 -0.000411799 -0.000322872 0.000236129 7 1 -0.000051586 0.000062427 -0.000105366 8 1 -0.000042672 -0.000009815 -0.000186223 9 1 0.000081230 -0.000029073 0.000006621 10 1 0.000044263 -0.000105875 0.000094937 11 7 0.000829528 0.000111025 -0.000278164 12 6 -0.001347485 -0.001242516 -0.000057625 13 6 0.000721426 -0.000138746 0.000062626 14 8 -0.000135965 0.000089969 -0.000287504 15 6 0.000151856 0.000385333 0.000203756 16 16 0.000273240 -0.000375453 0.000112157 17 1 -0.000107604 0.000146604 -0.000162140 18 1 0.000130987 -0.000062054 0.000193788 19 1 0.000078958 0.000082679 -0.000088879 20 1 -0.000106957 0.000132302 -0.000135197 21 7 -0.000150538 -0.000458594 0.000528649 22 6 0.000094714 0.000166761 -0.000094956 23 6 -0.000651207 0.000358756 0.000205836 24 8 -0.000245343 0.000142056 -0.000288396 25 6 0.000134370 -0.000106932 -0.000116286 26 6 0.000034197 -0.000094142 0.000180463 27 7 0.000023874 0.000114159 0.000343050 28 6 -0.000178259 -0.000021303 -0.000144685 29 6 -0.000066207 -0.000128656 0.000046678 30 7 -0.000062912 -0.000058516 -0.000135015 31 1 -0.000067292 -0.000024744 0.000072849 32 1 0.000139105 0.000072590 -0.000095725 33 1 -0.000089502 0.000060685 -0.000099237 34 1 0.000018134 0.000013808 0.000032383 35 1 -0.000075718 0.000152766 -0.000075691 36 1 0.000057309 0.000023344 -0.000054200 37 1 0.000043229 -0.000045210 -0.000008418 38 7 0.000276307 -0.000007799 0.000086630 39 6 0.000022261 0.000096670 0.000164663 40 6 -0.000008311 -0.000454416 0.000027111 41 8 -0.000119333 0.000075424 -0.000006971 42 6 0.000173535 -0.000058990 -0.000249486 43 6 -0.000014582 0.000031329 0.000323332 44 7 0.000327679 -0.000120588 -0.000284783 45 6 -0.000279003 0.000091699 -0.000001278 46 6 -0.000134706 0.000116060 0.000188207 47 7 0.000629490 0.000175597 0.000187273 48 1 -0.000255123 0.000293404 0.000146237 49 1 0.000015873 -0.000038818 0.000065542 50 1 -0.000061581 -0.000078467 -0.000133114 51 1 0.000060987 0.000097905 0.000092036 52 1 -0.000084034 0.000140629 -0.000054101 53 1 0.000102909 -0.000085624 -0.000046317 54 1 0.000064652 0.000052029 0.000039830 55 30 -0.000195727 0.000453315 -0.000595963 56 6 -0.000363497 0.000449952 0.000098906 57 8 -0.000097014 -0.000093588 -0.000176723 58 6 0.000097726 0.000084421 0.000051922 59 1 -0.000053243 0.000017760 -0.000008856 60 1 -0.000051883 -0.000022069 0.000008520 61 1 -0.000071461 -0.000047411 -0.000001147 62 7 -0.000217433 0.000225767 0.000185334 63 1 0.000171935 -0.000060355 -0.000001480 64 1 -0.000100364 -0.000067174 0.000079712 65 6 0.000006466 0.000644066 0.000425257 66 8 -0.000136264 -0.000153832 -0.000176029 67 6 0.000040877 -0.000029377 0.000104684 68 1 -0.000001985 -0.000007106 -0.000061465 69 1 0.000020142 0.000005450 -0.000029343 70 1 -0.000010471 -0.000009340 -0.000062853 71 7 -0.000108583 0.000583316 -0.000035599 72 1 -0.000154313 -0.000186656 0.000105515 73 1 -0.000113870 -0.000192956 0.000040398 74 6 0.000408641 -0.000078078 -0.000536083 75 8 -0.000211262 0.000141210 0.000173703 76 6 0.000138340 0.000099511 -0.000118967 77 1 -0.000015191 0.000051430 0.000005120 78 1 0.000014695 -0.000037869 0.000043493 79 1 -0.000007480 -0.000022870 0.000053168 80 7 0.000061965 -0.000179613 -0.000274359 81 1 0.000038117 -0.000023668 -0.000126498 82 1 0.000057449 -0.000041650 0.000061448 83 6 -0.000125117 -0.000100062 0.000464483 84 8 0.000246968 -0.000161730 -0.000400349 85 6 0.000307355 0.000073780 0.000076911 86 1 -0.000009332 -0.000035714 0.000017882 87 1 -0.000106955 -0.000002797 0.000081106 88 1 -0.000040628 -0.000044131 -0.000054501 89 7 0.000086655 0.000248284 -0.000106535 90 1 -0.000121900 -0.000091967 0.000031685 91 1 -0.000005056 -0.000044440 0.000031742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001347485 RMS 0.000234256 Leave Link 716 at Sun Jan 5 01:42:02 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 0.002354301 RMS 0.000323638 Search for a local minimum. Step number 97 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32364D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 87 89 90 92 91 85 94 95 96 97 DE= -1.27D-04 DEPred=-2.30D-04 R= 5.53D-01 TightC=F SS= 1.41D+00 RLast= 5.13D-01 DXNew= 9.0138D-02 1.5388D+00 Trust test= 5.53D-01 RLast= 5.13D-01 DXMaxT set to 9.01D-02 ITU= 1 -1 0 0 0 -1 -1 0 0 0 0 0 1 1 1 1 -1 -1 1 1 ITU= 1 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 ITU= 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00012 0.00050 0.00094 0.00142 0.00199 Eigenvalues --- 0.00232 0.00348 0.00384 0.00449 0.00457 Eigenvalues --- 0.00492 0.00544 0.00556 0.00598 0.00645 Eigenvalues --- 0.00663 0.00751 0.00770 0.00920 0.01004 Eigenvalues --- 0.01059 0.01220 0.01307 0.01346 0.01364 Eigenvalues --- 0.01415 0.01479 0.01494 0.01586 0.01611 Eigenvalues --- 0.01730 0.01839 0.01893 0.02033 0.02053 Eigenvalues --- 0.02093 0.02110 0.02174 0.02193 0.02243 Eigenvalues --- 0.02267 0.02307 0.02338 0.02381 0.02410 Eigenvalues --- 0.02450 0.02484 0.02524 0.02539 0.02562 Eigenvalues --- 0.02630 0.02745 0.02935 0.03181 0.03225 Eigenvalues --- 0.03414 0.03623 0.03753 0.03831 0.03950 Eigenvalues --- 0.04165 0.04225 0.04279 0.04661 0.04718 Eigenvalues --- 0.04850 0.04927 0.05245 0.05327 0.05404 Eigenvalues --- 0.05445 0.05548 0.05792 0.05903 0.06050 Eigenvalues --- 0.06127 0.06399 0.06493 0.06575 0.06740 Eigenvalues --- 0.06834 0.06953 0.06974 0.07022 0.07220 Eigenvalues --- 0.07532 0.07572 0.07597 0.07610 0.08100 Eigenvalues --- 0.08262 0.09580 0.09685 0.09957 0.10091 Eigenvalues --- 0.10592 0.11330 0.11585 0.11757 0.12872 Eigenvalues --- 0.13042 0.13100 0.13830 0.14184 0.14607 Eigenvalues --- 0.14768 0.15077 0.15354 0.15617 0.15747 Eigenvalues --- 0.15817 0.15916 0.15924 0.15953 0.15957 Eigenvalues --- 0.15965 0.15976 0.15989 0.15993 0.15997 Eigenvalues --- 0.16002 0.16003 0.16003 0.16009 0.16015 Eigenvalues --- 0.16031 0.16039 0.16052 0.16084 0.16109 Eigenvalues --- 0.16130 0.16180 0.16203 0.16304 0.16414 Eigenvalues --- 0.16834 0.16914 0.17499 0.17920 0.18053 Eigenvalues --- 0.18233 0.19317 0.19561 0.20207 0.20935 Eigenvalues --- 0.21316 0.21935 0.22212 0.22360 0.22520 Eigenvalues --- 0.22825 0.23027 0.23156 0.23497 0.23684 Eigenvalues --- 0.23911 0.24043 0.24078 0.24750 0.24915 Eigenvalues --- 0.24950 0.25001 0.25047 0.25103 0.25187 Eigenvalues --- 0.25255 0.25402 0.25481 0.25598 0.25850 Eigenvalues --- 0.26140 0.26358 0.27176 0.28700 0.28928 Eigenvalues --- 0.29364 0.29479 0.29602 0.29971 0.30353 Eigenvalues --- 0.30947 0.31427 0.31514 0.31570 0.31720 Eigenvalues --- 0.31884 0.32258 0.33235 0.33391 0.33570 Eigenvalues --- 0.34630 0.34683 0.34747 0.34801 0.34805 Eigenvalues --- 0.34812 0.34812 0.34814 0.34815 0.34819 Eigenvalues --- 0.34830 0.34853 0.35010 0.35616 0.35766 Eigenvalues --- 0.35864 0.35934 0.35988 0.36017 0.36039 Eigenvalues --- 0.36059 0.36076 0.36101 0.36115 0.36127 Eigenvalues --- 0.36157 0.36173 0.36385 0.36457 0.36616 Eigenvalues --- 0.37683 0.39903 0.42155 0.43946 0.44882 Eigenvalues --- 0.45035 0.45593 0.45969 0.45975 0.45983 Eigenvalues --- 0.46018 0.46029 0.46049 0.46448 0.47790 Eigenvalues --- 0.48148 0.50330 0.51226 0.51342 0.51368 Eigenvalues --- 0.51459 0.51586 0.52607 0.53524 0.54088 Eigenvalues --- 0.54373 0.54669 0.55034 0.55325 0.56181 Eigenvalues --- 0.56332 0.57403 0.58195 0.58505 0.62717 Eigenvalues --- 0.74875 0.91004 0.91474 0.92131 0.92637 Eigenvalues --- 0.95012 0.97364 0.97799 1.00954 1.35872 Eigenvalues --- 1.75545 2.64533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 RFO step: Lambda=-2.21752787D-04. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-03 Rises=F DC= -1.27D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2130701080D-01 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 1.59D-04 Info= 0 Equed=N FErr= 2.65D-12 BErr= 7.44D-17 Old DIIS coefficients: 0.55027 0.44515 -3.09443 3.09901 DidBck=T Rises=F RFO-DIIS coefs: 0.40319 0.32616 -2.00000 2.27065 Iteration 1 RMS(Cart)= 0.13415087 RMS(Int)= 0.00196679 Iteration 2 RMS(Cart)= 0.00678959 RMS(Int)= 0.00008922 Iteration 3 RMS(Cart)= 0.00000825 RMS(Int)= 0.00008917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008917 ITry= 1 IFail=0 DXMaxC= 6.95D-01 DCOld= 1.00D+10 DXMaxT= 9.01D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75738 -0.00028 -0.00026 0.00078 0.00052 2.75790 R2 1.91166 -0.00006 -0.00008 0.00001 -0.00007 1.91159 R3 2.57722 -0.00065 -0.00058 -0.00008 -0.00066 2.57656 R4 2.89608 -0.00010 -0.00028 0.00096 0.00068 2.89676 R5 2.91306 0.00060 0.00126 -0.00400 -0.00274 2.91033 R6 2.06312 0.00017 0.00038 0.00028 0.00066 2.06377 R7 2.35182 0.00008 0.00044 0.00112 0.00157 2.35338 R8 2.53109 -0.00018 -0.00023 -0.00088 -0.00111 2.52998 R9 3.49901 0.00028 -0.00005 0.00247 0.00243 3.50143 R10 2.06664 0.00005 -0.00001 -0.00001 -0.00002 2.06662 R11 2.06565 0.00004 -0.00008 -0.00034 -0.00042 2.06523 R12 4.42618 -0.00050 -0.00051 0.01081 0.01030 4.43648 R13 2.75817 0.00097 -0.00009 -0.00237 -0.00246 2.75571 R14 1.92298 -0.00003 -0.00008 -0.00017 -0.00025 1.92273 R15 2.56986 0.00048 0.00020 0.00103 0.00123 2.57108 R16 2.91802 -0.00011 -0.00041 0.00306 0.00265 2.92067 R17 2.91651 -0.00059 -0.00014 0.00165 0.00151 2.91802 R18 2.06084 -0.00004 -0.00002 -0.00048 -0.00050 2.06034 R19 2.32652 -0.00021 0.00032 -0.00082 -0.00050 2.32602 R20 2.56726 -0.00045 -0.00112 0.00011 -0.00100 2.56626 R21 3.49784 0.00001 0.00034 -0.00403 -0.00369 3.49415 R22 2.06874 0.00008 0.00007 0.00005 0.00012 2.06886 R23 2.06406 -0.00007 -0.00007 -0.00048 -0.00056 2.06351 R24 4.41354 -0.00024 -0.00242 0.00147 -0.00095 4.41259 R25 2.74859 0.00038 -0.00018 0.00195 0.00177 2.75036 R26 1.91214 -0.00005 -0.00009 -0.00043 -0.00053 1.91161 R27 2.58920 -0.00045 -0.00034 0.00036 0.00002 2.58922 R28 2.91069 0.00075 0.00000 0.00104 0.00104 2.91173 R29 2.93617 0.00019 0.00014 -0.00051 -0.00038 2.93579 R30 2.06821 -0.00013 0.00000 -0.00019 -0.00019 2.06802 R31 2.33781 0.00029 0.00025 0.00049 0.00074 2.33855 R32 2.53979 0.00044 -0.00010 0.00018 0.00008 2.53988 R33 2.82341 -0.00026 -0.00003 -0.00039 -0.00042 2.82298 R34 2.07383 -0.00014 0.00007 -0.00072 -0.00066 2.07317 R35 2.06966 -0.00002 0.00008 -0.00014 -0.00006 2.06959 R36 2.61657 0.00032 0.00005 -0.00078 -0.00074 2.61583 R37 2.59190 -0.00014 -0.00001 0.00081 0.00080 2.59270 R38 2.55227 -0.00007 0.00021 -0.00032 -0.00011 2.55216 R39 1.91294 -0.00009 0.00008 -0.00014 -0.00006 1.91288 R40 2.61245 -0.00033 -0.00011 -0.00220 -0.00230 2.61015 R41 2.04095 0.00007 0.00001 0.00015 0.00015 2.04110 R42 2.50556 0.00005 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0.02898 -0.01679 0.01220 2.91056 D210 -1.27551 0.00007 0.03109 -0.01866 0.01243 -1.26308 D211 -1.88224 -0.00004 0.00985 -0.01932 -0.00947 -1.89172 D212 0.23376 -0.00005 0.00927 -0.01533 -0.00606 0.22770 D213 2.36352 -0.00000 0.00977 -0.01620 -0.00642 2.35709 D214 1.22985 0.00001 0.01012 -0.02580 -0.01567 1.21417 D215 -2.93734 0.00001 0.00955 -0.02181 -0.01226 -2.94960 D216 -0.80758 0.00005 0.01005 -0.02268 -0.01262 -0.82020 Item Value Threshold Converged? Maximum Force 0.002354 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.695150 0.001800 NO RMS Displacement 0.136009 0.001200 NO Predicted change in Energy=-1.266481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:42:02 2025, MaxMem= 4026531840 cpu: 3.8 elap: 0.3 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.013593 4.791707 -0.745424 2 6 0 1.798513 4.990056 -1.529091 3 6 0 1.480397 6.488274 -1.466500 4 8 0 1.383411 7.051323 -0.359937 5 6 0 0.635336 4.141962 -0.981736 6 16 0 -0.856721 4.191531 -2.079216 7 1 0 3.094289 5.320120 0.113379 8 1 0 2.026283 4.678604 -2.550758 9 1 0 0.992327 3.111848 -0.895726 10 1 0 0.378698 4.492430 0.021100 11 7 0 -0.502766 8.922304 1.006404 12 6 0 -1.522683 7.984456 1.461076 13 6 0 -0.991686 7.036701 2.560409 14 8 0 -1.554099 6.933116 3.650373 15 6 0 -2.089049 7.232841 0.236863 16 16 0 -3.379841 5.971895 0.640310 17 1 0 0.229908 8.557704 0.401846 18 1 0 -2.308513 8.572510 1.935826 19 1 0 -2.514803 7.979974 -0.440707 20 1 0 -1.269947 6.741858 -0.292655 21 7 0 -2.670092 -3.291810 2.202385 22 6 0 -3.100339 -1.929752 1.923183 23 6 0 -3.925683 -1.816807 0.626965 24 8 0 -4.789153 -0.936688 0.520961 25 6 0 -1.846040 -1.013805 1.887003 26 6 0 -2.133816 0.432416 1.647748 27 7 0 -2.735191 1.262044 2.578434 28 6 0 -1.925984 1.228299 0.549681 29 6 0 -2.877104 2.489991 2.034396 30 7 0 -2.391934 2.504241 0.799995 31 1 0 -1.679085 -3.484531 2.266097 32 1 0 -3.774512 -1.597548 2.718629 33 1 0 -1.320971 -1.144879 2.841306 34 1 0 -1.169059 -1.359644 1.098640 35 1 0 -3.012211 1.001595 3.516561 36 1 0 -1.474730 0.966970 -0.396206 37 1 0 -3.314219 3.333617 2.547135 38 7 0 -7.345163 0.125362 -0.486716 39 6 0 -7.707884 0.237036 -1.888175 40 6 0 -8.476628 -0.980073 -2.444274 41 8 0 -8.735442 -1.055557 -3.646496 42 6 0 -6.474027 0.503965 -2.788739 43 6 0 -5.725004 1.750078 -2.446871 44 7 0 -6.055800 3.016919 -2.898826 45 6 0 -4.635210 1.942298 -1.637113 46 6 0 -5.184244 3.906389 -2.372411 47 7 0 -4.305083 3.283780 -1.597978 48 1 0 -6.477134 -0.355242 -0.247352 49 1 0 -8.402315 1.080826 -1.956447 50 1 0 -5.783350 -0.342581 -2.699987 51 1 0 -6.819998 0.520581 -3.826447 52 1 0 -6.812917 3.246701 -3.529454 53 1 0 -4.083860 1.203203 -1.076850 54 1 0 -5.216452 4.967024 -2.571218 55 30 0 -2.648592 4.110179 -0.564558 56 6 0 3.968474 3.876601 -1.076786 57 8 0 3.889798 3.173052 -2.085429 58 6 0 5.140874 3.776781 -0.115607 59 1 0 6.071297 3.848776 -0.686438 60 1 0 5.139129 4.543137 0.663960 61 1 0 5.125290 2.790329 0.360625 62 7 0 1.358527 7.143080 -2.627871 63 1 0 1.390687 6.664333 -3.516745 64 1 0 1.133284 8.130596 -2.625881 65 6 0 -0.478282 10.232862 1.371041 66 8 0 -1.315160 10.744850 2.119688 67 6 0 0.659105 11.047560 0.775540 68 1 0 1.222947 11.514583 1.589387 69 1 0 1.343533 10.457594 0.160043 70 1 0 0.237044 11.853341 0.165747 71 7 0 0.117619 6.323970 2.235400 72 1 0 0.632553 6.475657 1.372098 73 1 0 0.529613 5.728022 2.940819 74 6 0 -3.563339 -4.227274 2.654424 75 8 0 -4.769385 -3.989180 2.695011 76 6 0 -2.972017 -5.549873 3.102300 77 1 0 -3.580923 -6.365219 2.703382 78 1 0 -1.932508 -5.688241 2.793774 79 1 0 -3.021385 -5.605080 4.195868 80 7 0 -3.604287 -2.667532 -0.362694 81 1 0 -2.949055 -3.421525 -0.209629 82 1 0 -4.114149 -2.636171 -1.235786 83 6 0 -7.951059 0.890685 0.474362 84 8 0 -8.917478 1.617381 0.235120 85 6 0 -7.381001 0.747610 1.874426 86 1 0 -8.098956 0.200063 2.495858 87 1 0 -6.421570 0.226727 1.891605 88 1 0 -7.268237 1.745140 2.309835 89 7 0 -8.828952 -1.920792 -1.542777 90 1 0 -8.590728 -1.823226 -0.566593 91 1 0 -9.353716 -2.729316 -1.846939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0678569 0.0276137 0.0243010 Leave Link 202 at Sun Jan 5 01:42:02 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7603.8067348828 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6812 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.18D-10 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 466 GePol: Fraction of low-weight points (<1% of avg) = 6.84% GePol: Cavity surface area = 861.286 Ang**2 GePol: Cavity volume = 971.645 Ang**3 Leave Link 301 at Sun Jan 5 01:42:02 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 27245 LenP2D= 83515. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 777 775 775 775 777 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:42:03 2025, MaxMem= 4026531840 cpu: 21.8 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:42:03 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.006197 -0.004382 -0.050407 Rot= 1.000000 0.000375 -0.000339 -0.000417 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39255696389 Leave Link 401 at Sun Jan 5 01:42:06 2025, MaxMem= 4026531840 cpu: 67.9 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 139210032. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 6120. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 6120 268. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 6808. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-14 for 4004 3956. E= -3298.63490285650 DIIS: error= 3.60D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.63490285650 IErMin= 1 ErrMin= 3.60D-03 ErrMax= 3.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-02 BMatP= 3.01D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.60D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.752 Goal= None Shift= 0.000 GapD= 0.752 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.41D-04 MaxDP=1.90D-02 OVMax= 3.42D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.41D-04 CP: 9.99D-01 E= -3298.68862208534 Delta-E= -0.053719228838 Rises=F Damp=F DIIS: error= 4.65D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68862208534 IErMin= 2 ErrMin= 4.65D-04 ErrMax= 4.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-04 BMatP= 3.01D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.65D-03 Coeff-Com: -0.693D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.690D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.23D-05 MaxDP=3.31D-03 DE=-5.37D-02 OVMax= 5.14D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.25D-05 CP: 9.99D-01 1.09D+00 E= -3298.68911327256 Delta-E= -0.000491187220 Rises=F Damp=F DIIS: error= 6.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68911327256 IErMin= 2 ErrMin= 4.65D-04 ErrMax= 6.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 3.52D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.10D-03 Coeff-Com: -0.393D-01 0.539D+00 0.500D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.391D-01 0.536D+00 0.503D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=3.20D-03 DE=-4.91D-04 OVMax= 5.02D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.82D-05 CP: 9.99D-01 1.10D+00 6.37D-01 E= -3298.68927694467 Delta-E= -0.000163672112 Rises=F Damp=F DIIS: error= 3.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68927694467 IErMin= 4 ErrMin= 3.47D-04 ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-05 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03 Coeff-Com: -0.105D-01 0.129D+00 0.315D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.165D+00 0.835D+00 Coeff: -0.104D-01 0.129D+00 0.315D+00 0.567D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.84D-06 MaxDP=1.41D-03 DE=-1.64D-04 OVMax= 2.26D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.19D-06 CP: 9.99D-01 1.10D+00 7.17D-01 7.14D-01 E= -3298.68931238055 Delta-E= -0.000035435873 Rises=F Damp=F DIIS: error= 7.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68931238055 IErMin= 5 ErrMin= 7.72D-05 ErrMax= 7.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 4.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.190D-01 0.125D+00 0.308D+00 0.550D+00 Coeff: -0.209D-02 0.190D-01 0.125D+00 0.308D+00 0.550D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=2.83D-04 DE=-3.54D-05 OVMax= 5.46D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 9.99D-01 1.10D+00 7.36D-01 7.62D-01 6.81D-01 E= -3298.68931554111 Delta-E= -0.000003160567 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68931554111 IErMin= 6 ErrMin= 1.65D-05 ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-07 BMatP= 3.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D-03-0.120D-01 0.155D-01 0.726D-01 0.294D+00 0.629D+00 Coeff: 0.580D-03-0.120D-01 0.155D-01 0.726D-01 0.294D+00 0.629D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.29D-07 MaxDP=7.76D-05 DE=-3.16D-06 OVMax= 1.15D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.82D-07 CP: 9.99D-01 1.10D+00 7.43D-01 7.70D-01 7.25D-01 CP: 6.94D-01 E= -3298.68931592550 Delta-E= -0.000000384385 Rises=F Damp=F DIIS: error= 6.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68931592550 IErMin= 7 ErrMin= 6.26D-06 ErrMax= 6.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 4.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-03-0.755D-02 0.779D-03 0.204D-01 0.124D+00 0.337D+00 Coeff-Com: 0.525D+00 Coeff: 0.430D-03-0.755D-02 0.779D-03 0.204D-01 0.124D+00 0.337D+00 Coeff: 0.525D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=3.80D-05 DE=-3.84D-07 OVMax= 4.26D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.34D-07 CP: 9.99D-01 1.10D+00 7.42D-01 7.73D-01 7.39D-01 CP: 7.13D-01 6.96D-01 E= -3298.68931596018 Delta-E= -0.000000034677 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68931596018 IErMin= 8 ErrMin= 2.84D-06 ErrMax= 2.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-09 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-03-0.244D-02-0.153D-02 0.155D-02 0.278D-01 0.980D-01 Coeff-Com: 0.280D+00 0.597D+00 Coeff: 0.154D-03-0.244D-02-0.153D-02 0.155D-02 0.278D-01 0.980D-01 Coeff: 0.280D+00 0.597D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=1.35D-05 DE=-3.47D-08 OVMax= 1.67D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.72D-08 CP: 9.99D-01 1.10D+00 7.42D-01 7.73D-01 7.43D-01 CP: 7.24D-01 7.67D-01 8.24D-01 E= -3298.68931596318 Delta-E= -0.000000003000 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68931596318 IErMin= 9 ErrMin= 1.30D-06 ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 4.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-04-0.128D-03-0.111D-02-0.282D-02-0.558D-02-0.593D-03 Coeff-Com: 0.794D-01 0.378D+00 0.553D+00 Coeff: 0.176D-04-0.128D-03-0.111D-02-0.282D-02-0.558D-02-0.593D-03 Coeff: 0.794D-01 0.378D+00 0.553D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=4.89D-06 DE=-3.00D-09 OVMax= 6.57D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.81D-08 CP: 9.99D-01 1.10D+00 7.42D-01 7.74D-01 7.42D-01 CP: 7.30D-01 7.89D-01 8.85D-01 6.81D-01 E= -3298.68931596428 Delta-E= -0.000000001102 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68931596428 IErMin=10 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-11 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-05 0.194D-03-0.355D-03-0.146D-02-0.544D-02-0.104D-01 Coeff-Com: 0.747D-02 0.109D+00 0.250D+00 0.651D+00 Coeff: -0.749D-05 0.194D-03-0.355D-03-0.146D-02-0.544D-02-0.104D-01 Coeff: 0.747D-02 0.109D+00 0.250D+00 0.651D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.28D-06 DE=-1.10D-09 OVMax= 1.80D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.77D-09 CP: 9.99D-01 1.10D+00 7.42D-01 7.74D-01 7.42D-01 CP: 7.30D-01 7.94D-01 9.08D-01 7.15D-01 7.04D-01 E= -3298.68931596456 Delta-E= -0.000000000282 Rises=F Damp=F DIIS: error= 4.87D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3298.68931596456 IErMin=11 ErrMin= 4.87D-08 ErrMax= 4.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-12 BMatP= 4.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-05 0.110D-03-0.106D-03-0.563D-03-0.245D-02-0.545D-02 Coeff-Com: -0.179D-02 0.296D-01 0.915D-01 0.347D+00 0.542D+00 Coeff: -0.508D-05 0.110D-03-0.106D-03-0.563D-03-0.245D-02-0.545D-02 Coeff: -0.179D-02 0.296D-01 0.915D-01 0.347D+00 0.542D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=3.95D-07 DE=-2.82D-10 OVMax= 6.26D-07 Error on total polarization charges = 0.01326 SCF Done: E(RB3LYP) = -3298.68931596 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0283 KE= 3.207787966201D+03 PE=-2.297618079848D+04 EE= 8.865896781436D+03 Leave Link 502 at Sun Jan 5 01:43:27 2025, MaxMem= 4026531840 cpu: 1831.2 elap: 81.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:43:27 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= 42778 NPrTT= 267116 LenC2= 27245 LenP2D= 83515. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 310 Leave Link 701 at Sun Jan 5 01:43:30 2025, MaxMem= 4026531840 cpu: 71.4 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:43:30 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:43:43 2025, MaxMem= 4026531840 cpu: 308.1 elap: 12.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.98053919D+00-8.64212185D+00-6.30171507D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000267509 -0.000546186 0.000299088 2 6 0.001841937 0.000835458 -0.000708952 3 6 0.000068129 -0.000500356 0.000584957 4 8 -0.000445527 0.000663036 -0.000878866 5 6 -0.001181976 -0.000878995 0.000376016 6 16 -0.001051174 0.000015213 0.000836102 7 1 0.000257894 -0.000063703 0.000116224 8 1 -0.000223850 -0.000061348 -0.000181891 9 1 0.000194481 0.000030800 -0.000258636 10 1 0.000185862 -0.000201084 0.000161850 11 7 0.001339295 0.000417477 0.000311547 12 6 -0.002219221 -0.001842538 0.000286688 13 6 0.001082935 -0.001116049 -0.000568049 14 8 -0.000387046 0.001031662 0.000034161 15 6 0.001106080 -0.000065975 0.000329354 16 16 -0.000814212 -0.000441203 -0.000470816 17 1 -0.000259392 -0.000038494 -0.000270253 18 1 0.000337285 0.000403571 0.000294854 19 1 -0.000020280 0.000206228 0.000323865 20 1 -0.000133957 0.000061066 -0.000638819 21 7 -0.000758540 -0.000322475 0.000273868 22 6 0.000104549 -0.000482695 0.000313585 23 6 -0.000162155 0.000545386 -0.000251926 24 8 0.001071021 -0.000378480 0.000284148 25 6 0.000065645 0.000052658 -0.000780218 26 6 -0.000379867 -0.000387924 -0.000269267 27 7 -0.000088154 -0.000218657 0.000263147 28 6 0.000921238 -0.000204292 0.000189905 29 6 0.000766341 0.000041948 0.000082032 30 7 -0.001214814 0.000839411 0.000354215 31 1 0.000123208 -0.000044414 0.000234128 32 1 -0.000110756 -0.000242120 -0.000047762 33 1 0.000005902 0.000352426 -0.000009449 34 1 -0.000090167 -0.000204042 -0.000067493 35 1 -0.000216271 0.000444160 -0.000099396 36 1 0.000078542 0.000025260 -0.000036009 37 1 0.000067447 0.000019709 0.000006822 38 7 0.000044300 0.000523424 -0.000090416 39 6 -0.000768404 0.000430089 0.000415964 40 6 0.001645268 -0.001164331 -0.000640824 41 8 -0.000882160 0.000292920 0.000080349 42 6 -0.000044464 -0.000282702 -0.000409160 43 6 0.000096374 -0.000141178 0.000548442 44 7 -0.000098638 0.000027278 -0.000073772 45 6 0.000065980 -0.000075202 -0.000547165 46 6 0.000130581 -0.000253674 0.000167709 47 7 0.000391916 0.000524090 0.000017998 48 1 0.000120677 0.000075242 0.000180295 49 1 0.000141382 0.000374760 -0.000154942 50 1 -0.000059611 -0.000048807 0.000082064 51 1 0.000029692 0.000163038 0.000418199 52 1 -0.000324272 0.000089248 -0.000164158 53 1 -0.000175268 -0.000058950 0.000084557 54 1 0.000044329 -0.000041787 0.000005846 55 30 0.000768706 -0.000127027 -0.000137407 56 6 -0.000470302 0.000840508 0.000667605 57 8 -0.000195078 -0.000170371 -0.000461579 58 6 0.000199985 -0.000488840 -0.000132306 59 1 0.000028386 0.000134434 -0.000077574 60 1 -0.000334325 0.000132030 -0.000141173 61 1 -0.000111195 0.000083113 0.000008350 62 7 0.000082817 0.000047607 0.000452748 63 1 0.000253354 -0.000072529 0.000004583 64 1 -0.000367008 -0.000075456 0.000062129 65 6 -0.000045823 0.000297551 -0.000164753 66 8 -0.000132664 -0.000163574 0.000019876 67 6 -0.000005502 0.000177674 0.000282586 68 1 0.000107770 0.000009198 -0.000098880 69 1 0.000053816 0.000010867 -0.000059412 70 1 0.000042990 -0.000053585 -0.000033206 71 7 -0.000674687 0.000884717 -0.000093189 72 1 0.000663882 -0.000028798 -0.000396396 73 1 0.000004180 0.000109472 0.000487270 74 6 0.000835894 0.000216109 -0.000346136 75 8 -0.000294899 0.000227697 0.000091433 76 6 -0.000270161 0.000082780 0.000240569 77 1 0.000040507 -0.000090229 -0.000190976 78 1 0.000009804 0.000105132 -0.000157353 79 1 0.000089140 0.000042233 -0.000122698 80 7 0.000099052 0.000218591 0.000244972 81 1 -0.000021072 -0.000254988 -0.000198612 82 1 -0.000032137 -0.000185367 0.000062644 83 6 -0.000612404 -0.000948908 0.000158105 84 8 0.000205271 0.000355710 -0.000338681 85 6 0.000108112 0.000625509 -0.000072515 86 1 0.000046933 -0.000132948 -0.000092965 87 1 -0.000058880 -0.000106606 0.000044950 88 1 0.000054762 -0.000093140 -0.000003314 89 7 -0.000384824 0.000294975 0.000028064 90 1 -0.000144377 -0.000008762 0.000097887 91 1 -0.000025648 -0.000072678 0.000025617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002219221 RMS 0.000452726 Leave Link 716 at Sun Jan 5 01:43:43 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 0.002651313 RMS 0.000471353 Search for a local minimum. Step number 98 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47135D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 87 86 89 90 92 93 85 94 95 96 97 98 DE= 2.42D-04 DEPred=-1.27D-04 R=-1.91D+00 Trust test=-1.91D+00 RLast= 4.62D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 0 0 -1 -1 0 0 0 0 0 1 1 1 1 -1 -1 1 ITU= 1 1 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 ITU= -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00019 0.00045 0.00114 0.00165 0.00226 Eigenvalues --- 0.00328 0.00368 0.00390 0.00450 0.00464 Eigenvalues --- 0.00511 0.00547 0.00557 0.00634 0.00649 Eigenvalues --- 0.00662 0.00752 0.00769 0.00938 0.01002 Eigenvalues --- 0.01058 0.01199 0.01330 0.01347 0.01363 Eigenvalues --- 0.01410 0.01480 0.01484 0.01585 0.01602 Eigenvalues --- 0.01691 0.01828 0.01879 0.02030 0.02055 Eigenvalues --- 0.02094 0.02115 0.02165 0.02195 0.02240 Eigenvalues --- 0.02262 0.02300 0.02336 0.02368 0.02400 Eigenvalues --- 0.02457 0.02489 0.02514 0.02540 0.02544 Eigenvalues --- 0.02631 0.02788 0.02898 0.03170 0.03211 Eigenvalues --- 0.03413 0.03616 0.03757 0.03836 0.04001 Eigenvalues --- 0.04147 0.04266 0.04310 0.04625 0.04744 Eigenvalues --- 0.04876 0.04989 0.05244 0.05334 0.05419 Eigenvalues --- 0.05450 0.05578 0.05830 0.05917 0.06092 Eigenvalues --- 0.06125 0.06391 0.06542 0.06594 0.06674 Eigenvalues --- 0.06751 0.06936 0.06956 0.07017 0.07180 Eigenvalues --- 0.07562 0.07582 0.07613 0.07622 0.08126 Eigenvalues --- 0.08288 0.09598 0.09675 0.09933 0.10102 Eigenvalues --- 0.10690 0.11393 0.11578 0.11739 0.12702 Eigenvalues --- 0.12945 0.13071 0.13672 0.14190 0.14508 Eigenvalues --- 0.14772 0.15110 0.15374 0.15669 0.15791 Eigenvalues --- 0.15850 0.15912 0.15922 0.15944 0.15960 Eigenvalues --- 0.15971 0.15978 0.15988 0.15993 0.15996 Eigenvalues --- 0.15999 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16028 0.16038 0.16049 0.16084 0.16105 Eigenvalues --- 0.16167 0.16184 0.16215 0.16302 0.16495 Eigenvalues --- 0.16778 0.16945 0.17494 0.17930 0.18025 Eigenvalues --- 0.18274 0.19375 0.19765 0.20059 0.20954 Eigenvalues --- 0.21257 0.22004 0.22174 0.22330 0.22559 Eigenvalues --- 0.22856 0.23014 0.23157 0.23561 0.23722 Eigenvalues --- 0.23910 0.24127 0.24167 0.24804 0.24878 Eigenvalues --- 0.24948 0.25003 0.25047 0.25117 0.25142 Eigenvalues --- 0.25285 0.25440 0.25528 0.25582 0.25824 Eigenvalues --- 0.25907 0.26458 0.27249 0.28668 0.29062 Eigenvalues --- 0.29200 0.29392 0.29632 0.29966 0.30507 Eigenvalues --- 0.30539 0.31332 0.31527 0.31576 0.31617 Eigenvalues --- 0.31857 0.32097 0.33301 0.33475 0.33654 Eigenvalues --- 0.34570 0.34686 0.34748 0.34767 0.34805 Eigenvalues --- 0.34809 0.34812 0.34814 0.34815 0.34816 Eigenvalues --- 0.34820 0.34862 0.34942 0.35453 0.35754 Eigenvalues --- 0.35869 0.35949 0.35995 0.36015 0.36038 Eigenvalues --- 0.36068 0.36096 0.36103 0.36118 0.36124 Eigenvalues --- 0.36151 0.36167 0.36306 0.36443 0.36657 Eigenvalues --- 0.38471 0.39476 0.42040 0.43954 0.44621 Eigenvalues --- 0.45147 0.45562 0.45970 0.45974 0.45985 Eigenvalues --- 0.46023 0.46031 0.46050 0.46483 0.47808 Eigenvalues --- 0.48104 0.50536 0.51226 0.51269 0.51357 Eigenvalues --- 0.51432 0.51513 0.52543 0.53530 0.54107 Eigenvalues --- 0.54363 0.54760 0.55031 0.55387 0.56193 Eigenvalues --- 0.56394 0.57342 0.57963 0.58468 0.62877 Eigenvalues --- 0.75013 0.91008 0.91481 0.92027 0.92971 Eigenvalues --- 0.95072 0.97371 0.97817 1.01831 1.37534 Eigenvalues --- 1.71668 4.20240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 RFO step: Lambda=-7.15601046D-04. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-03 Rises=T DC= 2.42D-04 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1806255366D-01 NUsed= 5 OKEnD=T EnDIS=T InvSVX: RCond= 5.71D-05 Info= 0 Equed=N FErr= 4.25D-13 BErr= 9.88D-17 EnCoef did 2 forward-backward iterations IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.32740 0.17921 0.08668 0.40671 0.00000 Iteration 1 RMS(Cart)= 0.14540296 RMS(Int)= 0.00175795 Iteration 2 RMS(Cart)= 0.00691972 RMS(Int)= 0.00001439 Iteration 3 RMS(Cart)= 0.00000936 RMS(Int)= 0.00001412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001412 ITry= 1 IFail=0 DXMaxC= 6.74D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75790 -0.00012 -0.00123 -0.00021 -0.00145 2.75645 R2 1.91159 0.00009 -0.00002 0.00005 0.00002 1.91161 R3 2.57656 -0.00096 -0.00036 -0.00043 -0.00079 2.57577 R4 2.89676 0.00016 -0.00107 -0.00024 -0.00131 2.89545 R5 2.91033 0.00119 0.00456 0.00155 0.00611 2.91644 R6 2.06377 0.00014 -0.00020 0.00005 -0.00016 2.06362 R7 2.35338 -0.00045 -0.00107 -0.00006 -0.00113 2.35225 R8 2.52998 -0.00050 0.00066 -0.00023 0.00044 2.53041 R9 3.50143 0.00002 -0.00196 0.00022 -0.00174 3.49969 R10 2.06662 0.00001 0.00005 0.00012 0.00017 2.06679 R11 2.06523 0.00004 0.00047 0.00005 0.00052 2.06575 R12 4.43648 -0.00127 -0.00995 -0.00207 -0.01202 4.42446 R13 2.75571 0.00119 0.00365 0.00106 0.00471 2.76042 R14 1.92273 -0.00001 -0.00010 0.00011 0.00001 1.92274 R15 2.57108 0.00026 -0.00029 -0.00008 -0.00038 2.57071 R16 2.92067 -0.00070 -0.00182 -0.00130 -0.00312 2.91755 R17 2.91802 0.00002 -0.00239 -0.00092 -0.00330 2.91471 R18 2.06034 0.00010 0.00035 0.00005 0.00040 2.06074 R19 2.32602 0.00012 0.00065 -0.00009 0.00056 2.32658 R20 2.56626 -0.00052 -0.00045 -0.00040 -0.00085 2.56541 R21 3.49415 0.00078 0.00247 0.00084 0.00332 3.49747 R22 2.06886 -0.00005 -0.00003 0.00006 0.00002 2.06888 R23 2.06351 0.00018 0.00028 0.00005 0.00033 2.06384 R24 4.41259 -0.00033 -0.00194 -0.00190 -0.00384 4.40875 R25 2.75036 -0.00027 -0.00107 -0.00033 -0.00139 2.74896 R26 1.91161 0.00014 0.00031 0.00009 0.00040 1.91202 R27 2.58922 -0.00083 -0.00065 -0.00043 -0.00108 2.58814 R28 2.91173 -0.00064 -0.00036 0.00012 -0.00023 2.91150 R29 2.93579 -0.00025 0.00027 0.00020 0.00048 2.93627 R30 2.06802 -0.00004 0.00005 -0.00012 -0.00007 2.06795 R31 2.33855 -0.00104 -0.00051 0.00002 -0.00048 2.33807 R32 2.53988 0.00007 0.00011 -0.00002 0.00009 2.53996 R33 2.82298 0.00042 0.00025 -0.00013 0.00013 2.82311 R34 2.07317 -0.00005 0.00038 -0.00005 0.00033 2.07350 R35 2.06959 0.00006 0.00002 0.00007 0.00008 2.06968 R36 2.61583 0.00074 0.00082 0.00041 0.00124 2.61707 R37 2.59270 -0.00026 -0.00040 -0.00027 -0.00066 2.59203 R38 2.55216 0.00036 0.00008 0.00018 0.00026 2.55242 R39 1.91288 -0.00015 0.00000 -0.00008 -0.00007 1.91281 R40 2.61015 0.00060 0.00180 0.00019 0.00198 2.61213 R41 2.04110 0.00006 -0.00003 0.00004 0.00001 2.04111 R42 2.50653 -0.00034 -0.00088 -0.00013 -0.00101 2.50552 R43 2.04027 -0.00001 0.00007 -0.00001 0.00006 2.04033 R44 4.01179 -0.00002 -0.00340 -0.00026 -0.00365 4.00814 R45 2.74377 -0.00027 0.00024 0.00014 0.00039 2.74416 R46 1.92877 0.00011 0.00044 -0.00010 0.00035 1.92912 R47 2.58865 -0.00028 -0.00015 -0.00016 -0.00031 2.58834 R48 2.91629 0.00057 0.00070 0.00015 0.00086 2.91714 R49 2.93040 0.00009 -0.00084 0.00005 -0.00079 2.92960 R50 2.06912 0.00021 0.00026 0.00010 0.00036 2.06948 R51 2.32829 0.00009 -0.00009 0.00002 -0.00007 2.32822 R52 2.55063 0.00010 0.00009 -0.00006 0.00003 2.55066 R53 2.82241 0.00015 0.00023 0.00025 0.00048 2.82289 R54 2.07143 0.00001 -0.00016 0.00006 -0.00010 2.07133 R55 2.06734 -0.00040 -0.00039 -0.00032 -0.00071 2.06663 R56 2.61751 -0.00023 0.00052 0.00022 0.00074 2.61825 R57 2.59128 0.00073 -0.00016 0.00017 0.00001 2.59129 R58 2.55489 -0.00034 0.00009 -0.00005 0.00004 2.55493 R59 1.91200 0.00036 0.00034 0.00026 0.00060 1.91260 R60 2.61171 0.00070 0.00049 0.00013 0.00062 2.61234 R61 2.03893 -0.00000 0.00008 0.00009 0.00017 2.03910 R62 2.50723 -0.00008 -0.00030 -0.00007 -0.00036 2.50686 R63 2.04012 -0.00004 -0.00010 -0.00003 -0.00013 2.03999 R64 4.00642 0.00035 0.00720 0.00016 0.00736 4.01378 R65 2.32869 0.00048 0.00054 0.00008 0.00062 2.32930 R66 2.87111 -0.00036 -0.00086 -0.00036 -0.00122 2.86989 R67 2.06726 0.00007 0.00017 -0.00011 0.00005 2.06731 R68 2.06580 -0.00000 0.00006 0.00005 0.00010 2.06590 R69 2.07020 -0.00007 -0.00039 0.00005 -0.00034 2.06986 R70 1.90884 0.00004 0.00009 -0.00005 0.00005 1.90888 R71 1.91407 0.00001 0.00006 -0.00001 0.00005 1.91411 R72 2.33209 0.00004 0.00021 0.00011 0.00032 2.33241 R73 2.87338 0.00019 0.00029 0.00010 0.00039 2.87377 R74 2.06869 -0.00002 0.00019 -0.00010 0.00010 2.06879 R75 2.06607 0.00006 0.00016 0.00008 0.00023 2.06630 R76 2.06946 -0.00003 -0.00030 0.00005 -0.00026 2.06920 R77 1.92108 0.00067 0.00144 0.00060 0.00204 1.92311 R78 1.91088 0.00028 0.00067 0.00024 0.00090 1.91178 R79 2.32435 0.00034 0.00038 0.00019 0.00057 2.32492 R80 2.86561 -0.00024 -0.00037 -0.00028 -0.00065 2.86496 R81 2.06551 0.00011 0.00035 -0.00001 0.00034 2.06585 R82 2.06570 0.00004 0.00006 0.00007 0.00013 2.06583 R83 2.07128 -0.00013 -0.00055 -0.00005 -0.00061 2.07067 R84 1.90971 0.00015 0.00017 0.00009 0.00027 1.90998 R85 1.91155 -0.00005 0.00001 -0.00002 -0.00002 1.91153 R86 2.32927 0.00011 -0.00009 -0.00008 -0.00017 2.32910 R87 2.86941 -0.00010 -0.00028 -0.00015 -0.00044 2.86897 R88 2.07134 -0.00002 0.00013 0.00012 0.00025 2.07159 R89 2.06328 -0.00000 0.00054 0.00004 0.00058 2.06386 R90 2.06782 -0.00008 -0.00052 -0.00023 -0.00075 2.06706 R91 1.90779 0.00006 0.00013 0.00008 0.00021 1.90800 R92 1.91003 0.00007 0.00009 0.00003 0.00012 1.91014 A1 2.03902 0.00077 0.00474 0.00171 0.00646 2.04548 A2 2.14576 -0.00103 -0.00364 -0.00115 -0.00478 2.14098 A3 2.09561 0.00025 -0.00057 -0.00047 -0.00104 2.09458 A4 1.85844 0.00099 0.00682 0.00244 0.00925 1.86769 A5 1.94243 -0.00028 -0.00144 0.00013 -0.00131 1.94112 A6 1.86496 -0.00010 -0.00062 -0.00066 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0.57857 D86 -2.64223 0.00019 0.01922 0.00572 0.02494 -2.61729 D87 -3.11224 0.00006 0.01443 0.00200 0.01643 -3.09581 D88 -0.96731 -0.00014 0.01249 0.00079 0.01328 -0.95403 D89 1.05076 -0.00010 0.01330 0.00099 0.01429 1.06505 D90 0.98880 0.00022 0.01476 0.00187 0.01664 1.00544 D91 3.13372 0.00002 0.01282 0.00066 0.01349 -3.13598 D92 -1.13139 0.00006 0.01363 0.00087 0.01450 -1.11689 D93 -1.03510 0.00033 0.01578 0.00172 0.01750 -1.01761 D94 1.10982 0.00014 0.01384 0.00051 0.01435 1.12417 D95 3.12790 0.00017 0.01464 0.00071 0.01535 -3.13993 D96 0.14758 0.00011 0.00722 0.00053 0.00775 0.15533 D97 -3.14111 -0.00009 -0.01150 -0.00389 -0.01539 3.12669 D98 -3.05027 0.00005 0.00720 0.00022 0.00742 -3.04284 D99 -0.05577 -0.00016 -0.01152 -0.00419 -0.01571 -0.07148 D100 1.23856 0.00046 -0.01319 -0.00023 -0.01342 1.22514 D101 -1.87807 0.00017 -0.02041 -0.00120 -0.02161 -1.89968 D102 -0.87688 0.00019 -0.01332 0.00063 -0.01270 -0.88958 D103 2.28968 -0.00010 -0.02055 -0.00035 -0.02090 2.26879 D104 -2.91287 0.00025 -0.01339 0.00040 -0.01300 -2.92587 D105 0.25369 -0.00004 -0.02061 -0.00058 -0.02119 0.23250 D106 -3.11572 -0.00049 -0.00359 -0.00024 -0.00384 -3.11956 D107 0.04041 -0.00020 -0.00261 -0.00057 -0.00317 0.03724 D108 0.00649 -0.00026 0.00202 0.00050 0.00251 0.00900 D109 -3.12057 0.00002 0.00300 0.00018 0.00318 -3.11739 D110 3.11557 0.00037 0.00161 -0.00176 -0.00015 3.11542 D111 -0.02630 0.00010 0.00595 0.00063 0.00660 -0.01970 D112 -0.00456 0.00011 -0.00461 -0.00262 -0.00721 -0.01177 D113 3.13675 -0.00016 -0.00026 -0.00023 -0.00046 3.13629 D114 -0.00625 0.00033 0.00138 0.00188 0.00327 -0.00298 D115 -3.13599 0.00020 -0.00269 -0.00100 -0.00366 -3.13965 D116 3.12093 0.00006 0.00048 0.00222 0.00269 3.12362 D117 -0.00882 -0.00007 -0.00359 -0.00066 -0.00423 -0.01305 D118 0.00095 0.00008 0.00551 0.00378 0.00929 0.01023 D119 -2.95793 -0.00053 0.01709 0.00171 0.01890 -2.93903 D120 -3.14039 0.00033 0.00154 0.00159 0.00310 -3.13729 D121 0.18392 -0.00028 0.01311 -0.00048 0.01271 0.19663 D122 0.00326 -0.00025 -0.00418 -0.00343 -0.00761 -0.00435 D123 2.97217 0.00002 -0.02088 -0.00219 -0.02296 2.94921 D124 3.13281 -0.00013 -0.00005 -0.00051 -0.00058 3.13222 D125 -0.18147 0.00015 -0.01675 0.00073 -0.01594 -0.19741 D126 -0.70224 0.00040 0.01462 -0.00514 0.00944 -0.69280 D127 -3.09382 0.00072 0.00144 -0.00798 -0.00651 -3.10033 D128 1.23622 0.00102 -0.00912 -0.00771 -0.01682 1.21940 D129 2.65171 -0.00013 0.03136 -0.00714 0.02418 2.67589 D130 0.26013 0.00020 0.01818 -0.00998 0.00823 0.26836 D131 -1.69301 0.00049 0.00762 -0.00971 -0.00208 -1.69510 D132 1.49748 0.00004 0.02102 0.00468 0.02570 1.52319 D133 -0.67355 -0.00010 0.02111 0.00469 0.02581 -0.64775 D134 -2.76114 0.00017 0.02321 0.00524 0.02846 -2.73268 D135 -1.90893 0.00001 0.01453 -0.00070 0.01383 -1.89510 D136 2.20322 -0.00013 0.01462 -0.00069 0.01393 2.21715 D137 0.11564 0.00013 0.01673 -0.00014 0.01658 0.13222 D138 0.12529 -0.00025 -0.00217 0.00198 -0.00019 0.12510 D139 -3.05230 0.00006 0.00253 -0.00013 0.00239 -3.04991 D140 3.00212 -0.00023 -0.00848 -0.00325 -0.01173 2.99040 D141 -0.17547 0.00008 -0.00378 -0.00537 -0.00915 -0.18461 D142 -3.02972 -0.00060 -0.01846 -0.00061 -0.01906 -3.04878 D143 0.11107 0.00001 -0.00960 0.00438 -0.00522 0.10584 D144 -0.82931 -0.00003 -0.02028 -0.00095 -0.02122 -0.85053 D145 2.31148 0.00058 -0.01143 0.00405 -0.00738 2.30410 D146 1.22377 -0.00041 -0.02167 -0.00109 -0.02276 1.20102 D147 -1.91863 0.00020 -0.01282 0.00390 -0.00891 -1.92754 D148 -1.02951 0.00013 -0.00237 -0.00080 -0.00317 -1.03268 D149 1.07775 0.00038 -0.00244 -0.00023 -0.00267 1.07508 D150 3.08889 0.00046 -0.00046 0.00025 -0.00020 3.08869 D151 3.03044 -0.00014 -0.00320 -0.00089 -0.00408 3.02636 D152 -1.14548 0.00011 -0.00327 -0.00032 -0.00358 -1.14906 D153 0.86566 0.00020 -0.00128 0.00017 -0.00111 0.86455 D154 1.02206 -0.00010 -0.00270 -0.00112 -0.00382 1.01823 D155 3.12932 0.00015 -0.00277 -0.00055 -0.00332 3.12599 D156 -1.14273 0.00023 -0.00079 -0.00007 -0.00085 -1.14358 D157 -0.00738 -0.00021 -0.00204 0.00120 -0.00084 -0.00822 D158 3.11606 -0.00031 -0.00281 -0.00330 -0.00612 3.10995 D159 3.13338 0.00043 0.00715 0.00638 0.01352 -3.13629 D160 -0.02637 0.00033 0.00638 0.00187 0.00825 -0.01812 D161 -1.46924 0.00117 0.02717 -0.00549 0.02168 -1.44756 D162 1.63862 0.00114 0.02651 -0.00525 0.02126 1.65988 D163 2.69991 0.00053 0.02688 -0.00565 0.02123 2.72114 D164 -0.47541 0.00049 0.02622 -0.00541 0.02080 -0.45461 D165 0.66032 0.00037 0.02507 -0.00643 0.01864 0.67895 D166 -2.51501 0.00033 0.02441 -0.00619 0.01821 -2.49679 D167 3.11924 -0.00035 -0.00088 -0.00099 -0.00187 3.11737 D168 -0.03758 -0.00000 -0.00137 0.00030 -0.00106 -0.03865 D169 0.00413 -0.00035 -0.00041 -0.00119 -0.00159 0.00254 D170 3.13049 -0.00000 -0.00089 0.00010 -0.00079 3.12970 D171 -3.11685 0.00027 0.00182 0.00095 0.00277 -3.11408 D172 0.00973 0.00007 -0.00645 -0.00037 -0.00682 0.00291 D173 -0.00395 0.00021 0.00121 0.00114 0.00236 -0.00160 D174 3.12264 0.00001 -0.00706 -0.00018 -0.00724 3.11540 D175 -0.00289 0.00036 -0.00058 0.00082 0.00025 -0.00264 D176 3.13501 0.00019 0.00037 0.00047 0.00083 3.13584 D177 -3.12944 0.00002 -0.00010 -0.00046 -0.00055 -3.12999 D178 0.00846 -0.00015 0.00085 -0.00081 0.00004 0.00849 D179 0.00232 -0.00000 -0.00158 -0.00068 -0.00226 0.00006 D180 -3.09087 0.00000 -0.00920 -0.00461 -0.01381 -3.10468 D181 -3.12537 0.00018 0.00612 0.00055 0.00667 -3.11870 D182 0.06463 0.00019 -0.00150 -0.00339 -0.00489 0.05974 D183 0.00038 -0.00022 0.00131 -0.00010 0.00121 0.00159 D184 3.09170 -0.00005 0.00982 0.00424 0.01406 3.10575 D185 -3.13742 -0.00004 0.00033 0.00027 0.00060 -3.13682 D186 -0.04610 0.00013 0.00885 0.00460 0.01345 -0.03265 D187 1.60510 0.00084 -0.01960 0.01098 -0.00864 1.59647 D188 -2.32573 -0.00010 -0.03726 0.01285 -0.02441 -2.35014 D189 -0.37982 0.00127 -0.02204 0.01326 -0.00877 -0.38859 D190 -1.47731 0.00075 -0.02927 0.00602 -0.02326 -1.50056 D191 0.87505 -0.00019 -0.04693 0.00789 -0.03903 0.83602 D192 2.82096 0.00118 -0.03170 0.00831 -0.02339 2.79757 D193 -2.25438 0.00014 0.00969 -0.01477 -0.00508 -2.25946 D194 -0.12734 0.00003 0.00797 -0.01496 -0.00699 -0.13433 D195 1.99244 -0.00010 0.00712 -0.01593 -0.00880 1.98364 D196 0.88969 0.00012 0.00928 -0.01133 -0.00205 0.88764 D197 3.01673 0.00001 0.00756 -0.01152 -0.00396 3.01278 D198 -1.14667 -0.00012 0.00672 -0.01249 -0.00577 -1.15244 D199 -2.16878 0.00003 0.02319 -0.00735 0.01584 -2.15294 D200 -0.04560 0.00005 0.02201 -0.00708 0.01492 -0.03068 D201 2.07661 -0.00003 0.02239 -0.00757 0.01482 2.09143 D202 0.98324 0.00001 0.01923 -0.00631 0.01292 0.99615 D203 3.10641 0.00002 0.01805 -0.00604 0.01201 3.11842 D204 -1.05456 -0.00006 0.01843 -0.00653 0.01190 -1.04267 D205 -2.37032 0.00016 0.01612 -0.00878 0.00734 -2.36298 D206 -0.23805 -0.00001 0.01286 -0.00931 0.00354 -0.23450 D207 1.87150 -0.00004 0.01365 -0.00962 0.00403 1.87553 D208 0.77828 0.00010 0.01216 -0.00836 0.00380 0.78208 D209 2.91056 -0.00008 0.00889 -0.00889 0.00000 2.91056 D210 -1.26308 -0.00011 0.00969 -0.00919 0.00049 -1.26259 D211 -1.89172 -0.00006 0.02106 0.00947 0.03053 -1.86119 D212 0.22770 -0.00024 0.01711 0.00813 0.02524 0.25294 D213 2.35709 -0.00016 0.01828 0.00865 0.02693 2.38402 D214 1.21417 0.00024 0.02568 0.00734 0.03303 1.24720 D215 -2.94960 0.00005 0.02174 0.00600 0.02774 -2.92185 D216 -0.82020 0.00014 0.02291 0.00652 0.02943 -0.79077 Item Value Threshold Converged? Maximum Force 0.002651 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.674403 0.001800 NO RMS Displacement 0.145424 0.001200 NO Predicted change in Energy=-3.523921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:43:43 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.075787 4.869159 -0.698215 2 6 0 1.844133 4.996280 -1.469273 3 6 0 1.479432 6.484311 -1.489364 4 8 0 1.363238 7.112344 -0.420957 5 6 0 0.712052 4.143822 -0.858106 6 16 0 -0.807460 4.118480 -1.916492 7 1 0 3.158355 5.433098 0.137520 8 1 0 2.063531 4.634152 -2.475867 9 1 0 1.097687 3.126449 -0.746686 10 1 0 0.476351 4.525376 0.138806 11 7 0 -0.533676 8.995009 0.886896 12 6 0 -1.499343 8.047219 1.437325 13 6 0 -0.884097 7.206020 2.576397 14 8 0 -1.395953 7.172377 3.695619 15 6 0 -2.076234 7.199973 0.284777 16 16 0 -3.294561 5.912101 0.816243 17 1 0 0.181406 8.622649 0.266214 18 1 0 -2.288594 8.636978 1.904716 19 1 0 -2.565226 7.889445 -0.411006 20 1 0 -1.261176 6.714522 -0.256315 21 7 0 -2.747451 -3.425438 2.138406 22 6 0 -3.146069 -2.047312 1.897589 23 6 0 -3.965292 -1.879186 0.603619 24 8 0 -4.791995 -0.963076 0.513644 25 6 0 -1.874622 -1.154241 1.885057 26 6 0 -2.136922 0.305778 1.707966 27 7 0 -2.726868 1.106732 2.671481 28 6 0 -1.904160 1.145223 0.648455 29 6 0 -2.840860 2.359959 2.180792 30 7 0 -2.352590 2.417625 0.949457 31 1 0 -1.761184 -3.643995 2.195335 32 1 0 -3.816229 -1.726437 2.700987 33 1 0 -1.343154 -1.330699 2.828646 34 1 0 -1.212069 -1.482391 1.077060 35 1 0 -3.015210 0.815525 3.597028 36 1 0 -1.451764 0.917347 -0.305509 37 1 0 -3.267118 3.186845 2.728800 38 7 0 -7.360935 0.139277 -0.479756 39 6 0 -7.702687 0.298017 -1.882158 40 6 0 -8.497398 -0.881125 -2.483011 41 8 0 -8.758824 -0.904828 -3.686765 42 6 0 -6.448127 0.554224 -2.756116 43 6 0 -5.675555 1.772607 -2.368630 44 7 0 -5.985390 3.060420 -2.775087 45 6 0 -4.582621 1.917451 -1.553248 46 6 0 -5.099778 3.915283 -2.215775 47 7 0 -4.231566 3.251528 -1.463817 48 1 0 -6.497620 -0.351325 -0.242862 49 1 0 -8.370986 1.163747 -1.938536 50 1 0 -5.780553 -0.311672 -2.678626 51 1 0 -6.777228 0.608064 -3.797645 52 1 0 -6.738318 3.325688 -3.397254 53 1 0 -4.048215 1.149457 -1.015729 54 1 0 -5.114420 4.982859 -2.375219 55 30 0 -2.580838 4.046690 -0.389482 56 6 0 4.055311 3.976927 -1.018104 57 8 0 3.980082 3.235590 -1.999987 58 6 0 5.247959 3.949281 -0.078308 59 1 0 6.164823 4.028533 -0.669798 60 1 0 5.233953 4.746546 0.669570 61 1 0 5.271340 2.983212 0.437344 62 7 0 1.337247 7.064941 -2.687561 63 1 0 1.385567 6.535211 -3.546298 64 1 0 1.064189 8.038772 -2.742980 65 6 0 -0.555164 10.326676 1.163984 66 8 0 -1.385328 10.850368 1.912291 67 6 0 0.521999 11.148205 0.473010 68 1 0 1.104033 11.680079 1.232508 69 1 0 1.201005 10.550123 -0.140878 70 1 0 0.042370 11.902639 -0.159251 71 7 0 0.240680 6.515233 2.259153 72 1 0 0.722625 6.631786 1.370449 73 1 0 0.717529 6.018492 3.000325 74 6 0 -3.663596 -4.350227 2.564083 75 8 0 -4.862559 -4.080041 2.619878 76 6 0 -3.107301 -5.704098 2.959114 77 1 0 -3.738313 -6.486944 2.530087 78 1 0 -2.073310 -5.856767 2.638770 79 1 0 -3.152882 -5.800967 4.049624 80 7 0 -3.678021 -2.724945 -0.400744 81 1 0 -3.058964 -3.511305 -0.259483 82 1 0 -4.195636 -2.665755 -1.267800 83 6 0 -7.970916 0.885188 0.493688 84 8 0 -8.923417 1.631712 0.260197 85 6 0 -7.420969 0.695518 1.896006 86 1 0 -8.139530 0.112557 2.483852 87 1 0 -6.455848 0.184432 1.907266 88 1 0 -7.327240 1.675784 2.372224 89 7 0 -8.882273 -1.839574 -1.614064 90 1 0 -8.650125 -1.778484 -0.633346 91 1 0 -9.429346 -2.621967 -1.946176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0681205 0.0272560 0.0238845 Leave Link 202 at Sun Jan 5 01:43:43 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7583.3601007368 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6770 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.30D-10 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 434 GePol: Fraction of low-weight points (<1% of avg) = 6.41% GePol: Cavity surface area = 864.320 Ang**2 GePol: Cavity volume = 973.525 Ang**3 Leave Link 301 at Sun Jan 5 01:43:43 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27050 LenP2D= 83021. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 792 789 790 792 792 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:43:44 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:43:44 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.016050 -0.012950 0.049651 Rot= 1.000000 -0.000378 0.000421 0.000773 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= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39293229971 Leave Link 401 at Sun Jan 5 01:43:47 2025, MaxMem= 4026531840 cpu: 67.5 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137498700. Iteration 1 A*A^-1 deviation from unit magnitude is 2.11D-14 for 846. Iteration 1 A*A^-1 deviation from orthogonality is 9.53D-15 for 4685 1692. Iteration 1 A^-1*A deviation from unit magnitude is 1.91D-14 for 846. Iteration 1 A^-1*A deviation from orthogonality is 4.64D-15 for 5919 2238. E= -3298.64600768874 DIIS: error= 3.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.64600768874 IErMin= 1 ErrMin= 3.24D-03 ErrMax= 3.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-02 BMatP= 2.45D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 GapD= 0.758 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.09D-04 MaxDP=1.65D-02 OVMax= 2.83D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.09D-04 CP: 9.99D-01 E= -3298.68905404187 Delta-E= -0.043046353128 Rises=F Damp=F DIIS: error= 4.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68905404187 IErMin= 2 ErrMin= 4.31D-04 ErrMax= 4.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-04 BMatP= 2.45D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03 Coeff-Com: -0.652D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.649D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.19D-05 MaxDP=3.34D-03 DE=-4.30D-02 OVMax= 6.03D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.50D-05 CP: 9.99D-01 1.08D+00 E= -3298.68934354813 Delta-E= -0.000289506257 Rises=F Damp=F DIIS: error= 6.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68934354813 IErMin= 2 ErrMin= 4.31D-04 ErrMax= 6.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-04 BMatP= 3.27D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.17D-03 Coeff-Com: -0.430D-01 0.599D+00 0.444D+00 Coeff-En: 0.000D+00 0.119D+00 0.881D+00 Coeff: -0.427D-01 0.596D+00 0.447D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=2.88D-03 DE=-2.90D-04 OVMax= 4.04D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 9.99D-01 1.10D+00 5.81D-01 E= -3298.68961204459 Delta-E= -0.000268496467 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68961204459 IErMin= 4 ErrMin= 1.96D-04 ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-05 BMatP= 3.27D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: -0.119D-01 0.150D+00 0.256D+00 0.605D+00 Coeff-En: 0.000D+00 0.000D+00 0.613D-01 0.939D+00 Coeff: -0.119D-01 0.150D+00 0.256D+00 0.606D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.22D-06 MaxDP=8.82D-04 DE=-2.68D-04 OVMax= 1.29D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.45D-06 CP: 9.99D-01 1.10D+00 6.40D-01 7.62D-01 E= -3298.68963880477 Delta-E= -0.000026760174 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68963880477 IErMin= 5 ErrMin= 5.70D-05 ErrMax= 5.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 3.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-02 0.240D-01 0.995D-01 0.334D+00 0.545D+00 Coeff: -0.244D-02 0.240D-01 0.995D-01 0.334D+00 0.545D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=2.78D-04 DE=-2.68D-05 OVMax= 3.29D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 9.99D-01 1.10D+00 6.55D-01 8.22D-01 7.55D-01 E= -3298.68964203964 Delta-E= -0.000003234873 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68964203964 IErMin= 6 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-07 BMatP= 3.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.715D-03-0.140D-01 0.812D-02 0.693D-01 0.272D+00 0.664D+00 Coeff: 0.715D-03-0.140D-01 0.812D-02 0.693D-01 0.272D+00 0.664D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.06D-07 MaxDP=7.47D-05 DE=-3.23D-06 OVMax= 1.20D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.82D-07 CP: 9.99D-01 1.10D+00 6.64D-01 8.35D-01 7.81D-01 CP: 7.40D-01 E= -3298.68964236691 Delta-E= -0.000000327265 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68964236691 IErMin= 7 ErrMin= 4.78D-06 ErrMax= 4.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-08 BMatP= 3.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-03-0.806D-02-0.150D-02 0.149D-01 0.998D-01 0.319D+00 Coeff-Com: 0.575D+00 Coeff: 0.477D-03-0.806D-02-0.150D-02 0.149D-01 0.998D-01 0.319D+00 Coeff: 0.575D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.05D-07 MaxDP=3.00D-05 DE=-3.27D-07 OVMax= 4.15D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.37D-07 CP: 9.99D-01 1.10D+00 6.63D-01 8.39D-01 7.97D-01 CP: 7.66D-01 7.75D-01 E= -3298.68964239022 Delta-E= -0.000000023318 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68964239022 IErMin= 8 ErrMin= 3.21D-06 ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 2.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.258D-02-0.202D-02-0.143D-02 0.175D-01 0.872D-01 Coeff-Com: 0.337D+00 0.564D+00 Coeff: 0.172D-03-0.258D-02-0.202D-02-0.143D-02 0.175D-01 0.872D-01 Coeff: 0.337D+00 0.564D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=1.71D-05 DE=-2.33D-08 OVMax= 2.06D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.16D-08 CP: 9.99D-01 1.10D+00 6.63D-01 8.39D-01 8.02D-01 CP: 7.80D-01 8.55D-01 7.51D-01 E= -3298.68964239456 Delta-E= -0.000000004335 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68964239456 IErMin= 9 ErrMin= 1.60D-06 ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-10 BMatP= 5.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-04-0.180D-03-0.968D-03-0.342D-02-0.671D-02-0.195D-02 Coeff-Com: 0.106D+00 0.343D+00 0.564D+00 Coeff: 0.232D-04-0.180D-03-0.968D-03-0.342D-02-0.671D-02-0.195D-02 Coeff: 0.106D+00 0.343D+00 0.564D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.74D-08 MaxDP=4.78D-06 DE=-4.33D-09 OVMax= 8.84D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.76D-08 CP: 9.99D-01 1.10D+00 6.63D-01 8.39D-01 8.02D-01 CP: 7.87D-01 8.80D-01 7.99D-01 6.44D-01 E= -3298.68964239536 Delta-E= -0.000000000802 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68964239536 IErMin=10 ErrMin= 2.35D-07 ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-11 BMatP= 9.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.776D-05 0.203D-03-0.253D-03-0.152D-02-0.527D-02-0.109D-01 Coeff-Com: 0.122D-01 0.986D-01 0.269D+00 0.638D+00 Coeff: -0.776D-05 0.203D-03-0.253D-03-0.152D-02-0.527D-02-0.109D-01 Coeff: 0.122D-01 0.986D-01 0.269D+00 0.638D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.34D-06 DE=-8.02D-10 OVMax= 1.86D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.28D-09 CP: 9.99D-01 1.10D+00 6.63D-01 8.40D-01 8.02D-01 CP: 7.86D-01 8.86D-01 8.23D-01 7.06D-01 7.10D-01 E= -3298.68964239528 Delta-E= 0.000000000082 Rises=F Damp=F DIIS: error= 5.72D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3298.68964239536 IErMin=11 ErrMin= 5.72D-08 ErrMax= 5.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-12 BMatP= 6.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-05 0.114D-03-0.729D-04-0.575D-03-0.230D-02-0.544D-02 Coeff-Com: -0.124D-03 0.298D-01 0.106D+00 0.338D+00 0.535D+00 Coeff: -0.524D-05 0.114D-03-0.729D-04-0.575D-03-0.230D-02-0.544D-02 Coeff: -0.124D-03 0.298D-01 0.106D+00 0.338D+00 0.535D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.76D-09 MaxDP=4.39D-07 DE= 8.19D-11 OVMax= 7.77D-07 Error on total polarization charges = 0.01318 SCF Done: E(RB3LYP) = -3298.68964240 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0283 KE= 3.207785026341D+03 PE=-2.293545532932D+04 EE= 8.845620559848D+03 Leave Link 502 at Sun Jan 5 01:45:08 2025, MaxMem= 4026531840 cpu: 1823.4 elap: 80.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:45:08 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= 42778 NPrTT= 267116 LenC2= 27050 LenP2D= 83021. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 307 Leave Link 701 at Sun Jan 5 01:45:11 2025, MaxMem= 4026531840 cpu: 70.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:45:11 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:45:24 2025, MaxMem= 4026531840 cpu: 304.1 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.76783287D+00-8.96250984D+00-8.35362397D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000020816 0.000045802 0.000003442 2 6 0.000125820 0.000028181 -0.000101272 3 6 0.000255275 -0.000022600 0.000023644 4 8 -0.000041036 0.000039135 -0.000159082 5 6 -0.000054197 -0.000200700 0.000186464 6 16 -0.000160621 0.000111348 0.000085689 7 1 -0.000034014 -0.000010595 -0.000023469 8 1 -0.000053205 0.000013703 -0.000047799 9 1 0.000005716 -0.000008954 -0.000014904 10 1 -0.000035433 -0.000008846 0.000021397 11 7 0.000292503 0.000121537 -0.000182239 12 6 -0.000427959 -0.000440615 0.000060416 13 6 0.000493495 -0.000337302 -0.000171663 14 8 -0.000005924 0.000072893 0.000082393 15 6 -0.000013501 0.000199416 0.000111991 16 16 -0.000249622 0.000069543 -0.000142141 17 1 0.000008818 0.000034578 0.000121601 18 1 0.000046067 -0.000042799 0.000019859 19 1 0.000037688 0.000033242 -0.000047805 20 1 -0.000020690 -0.000042872 -0.000038239 21 7 -0.000063428 -0.000173254 0.000085939 22 6 -0.000046314 0.000009049 0.000023396 23 6 -0.000053536 0.000211603 -0.000000454 24 8 0.000085227 -0.000076549 0.000064421 25 6 -0.000001485 -0.000087993 -0.000011702 26 6 0.000058072 0.000030763 0.000018538 27 7 0.000052369 -0.000020935 0.000164241 28 6 -0.000204404 -0.000007238 -0.000059296 29 6 -0.000139544 -0.000165999 -0.000136893 30 7 0.000147416 0.000191167 0.000038474 31 1 -0.000035741 -0.000033131 0.000029050 32 1 0.000017782 0.000110298 -0.000012413 33 1 0.000025565 0.000013820 -0.000015717 34 1 -0.000061664 0.000020972 0.000015031 35 1 -0.000034424 0.000040571 -0.000007713 36 1 0.000001417 0.000022904 -0.000023649 37 1 0.000013905 -0.000015499 -0.000028613 38 7 0.000080464 0.000208519 -0.000023412 39 6 0.000081475 0.000032453 0.000072638 40 6 -0.000128858 0.000027344 0.000022795 41 8 0.000002026 -0.000068987 0.000015659 42 6 0.000054166 -0.000003282 -0.000083002 43 6 0.000124768 -0.000003990 0.000018337 44 7 -0.000000115 -0.000054597 -0.000009519 45 6 -0.000048799 -0.000022255 0.000009182 46 6 -0.000029392 -0.000020643 0.000038223 47 7 0.000086759 0.000259898 0.000025015 48 1 -0.000035420 -0.000032220 -0.000046705 49 1 0.000006904 -0.000013271 -0.000043945 50 1 -0.000044475 0.000034178 0.000005148 51 1 -0.000006501 0.000030246 0.000038989 52 1 0.000005087 0.000012383 0.000052918 53 1 -0.000025698 -0.000000272 0.000004489 54 1 -0.000008275 0.000015264 0.000003263 55 30 0.000337348 -0.000184002 -0.000107854 56 6 -0.000184266 -0.000111009 0.000213903 57 8 -0.000010241 0.000019776 -0.000167059 58 6 0.000106966 0.000077632 -0.000042621 59 1 0.000001910 0.000012387 0.000014752 60 1 0.000008390 -0.000023825 0.000007912 61 1 -0.000026149 -0.000015299 -0.000028342 62 7 -0.000170910 0.000014953 0.000011454 63 1 0.000079180 0.000014335 -0.000047100 64 1 0.000002446 -0.000003453 0.000017046 65 6 -0.000107996 0.000189487 -0.000139961 66 8 0.000000474 -0.000048517 0.000055618 67 6 0.000047536 0.000016786 0.000125061 68 1 0.000016341 0.000004810 -0.000019902 69 1 -0.000008464 -0.000006975 0.000002829 70 1 -0.000005312 -0.000007906 -0.000019492 71 7 -0.000109430 0.000272621 0.000210971 72 1 -0.000049670 -0.000106074 0.000031991 73 1 -0.000067483 -0.000043490 0.000030664 74 6 0.000194167 -0.000034079 -0.000162976 75 8 -0.000050998 0.000085929 0.000044698 76 6 0.000028996 -0.000001940 -0.000013815 77 1 0.000008925 -0.000004334 -0.000006650 78 1 -0.000009674 0.000003734 -0.000003890 79 1 -0.000007772 -0.000016601 0.000010180 80 7 -0.000009998 -0.000070480 -0.000027791 81 1 -0.000005737 -0.000008474 -0.000048370 82 1 0.000026282 -0.000004856 -0.000008397 83 6 -0.000301271 -0.000409889 0.000105194 84 8 0.000045177 0.000168273 -0.000041351 85 6 0.000131059 0.000129171 0.000003433 86 1 -0.000010602 0.000018304 -0.000031108 87 1 -0.000008339 -0.000003339 0.000026479 88 1 0.000029114 -0.000007440 0.000029478 89 7 0.000025480 0.000033711 -0.000048548 90 1 0.000010993 -0.000061654 -0.000030675 91 1 -0.000021799 -0.000013689 0.000023242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493495 RMS 0.000103508 Leave Link 716 at Sun Jan 5 01:45:24 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 0.000625690 RMS 0.000093078 Search for a local minimum. Step number 99 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .93078D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 82 83 84 87 86 89 90 91 93 85 94 95 96 97 98 99 DE= -3.26D-04 DEPred=-3.52D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 8.4090D-02 9.0521D-01 Trust test= 9.26D-01 RLast= 3.02D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 0 0 0 -1 -1 0 0 0 0 0 1 1 1 1 -1 -1 ITU= 1 1 1 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 ITU= -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00044 0.00066 0.00117 0.00184 0.00228 Eigenvalues --- 0.00285 0.00340 0.00395 0.00451 0.00463 Eigenvalues --- 0.00501 0.00548 0.00563 0.00622 0.00658 Eigenvalues --- 0.00668 0.00758 0.00823 0.00897 0.00962 Eigenvalues --- 0.01027 0.01218 0.01244 0.01334 0.01393 Eigenvalues --- 0.01414 0.01455 0.01497 0.01507 0.01635 Eigenvalues --- 0.01654 0.01815 0.01851 0.02002 0.02067 Eigenvalues --- 0.02098 0.02131 0.02175 0.02197 0.02215 Eigenvalues --- 0.02264 0.02281 0.02309 0.02369 0.02399 Eigenvalues --- 0.02472 0.02498 0.02512 0.02514 0.02547 Eigenvalues --- 0.02647 0.02823 0.02876 0.03117 0.03287 Eigenvalues --- 0.03373 0.03593 0.03698 0.03772 0.03979 Eigenvalues --- 0.04190 0.04288 0.04312 0.04659 0.04752 Eigenvalues --- 0.04869 0.05004 0.05226 0.05321 0.05420 Eigenvalues --- 0.05447 0.05520 0.05755 0.05934 0.06076 Eigenvalues --- 0.06145 0.06376 0.06439 0.06543 0.06671 Eigenvalues --- 0.06778 0.06940 0.06975 0.07014 0.07318 Eigenvalues --- 0.07555 0.07569 0.07601 0.07648 0.08063 Eigenvalues --- 0.08220 0.09558 0.09654 0.09783 0.10092 Eigenvalues --- 0.10697 0.11503 0.11579 0.11644 0.12491 Eigenvalues --- 0.12907 0.13324 0.13745 0.14141 0.14413 Eigenvalues --- 0.14771 0.15082 0.15374 0.15552 0.15691 Eigenvalues --- 0.15814 0.15853 0.15913 0.15925 0.15961 Eigenvalues --- 0.15967 0.15977 0.15986 0.15993 0.15996 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16025 0.16038 0.16051 0.16076 0.16091 Eigenvalues --- 0.16100 0.16191 0.16209 0.16427 0.16488 Eigenvalues --- 0.16766 0.16833 0.17486 0.17882 0.18141 Eigenvalues --- 0.18212 0.19251 0.19511 0.20326 0.21092 Eigenvalues --- 0.21212 0.21881 0.22088 0.22332 0.22392 Eigenvalues --- 0.22899 0.23024 0.23188 0.23425 0.23567 Eigenvalues --- 0.23739 0.23990 0.24079 0.24494 0.24888 Eigenvalues --- 0.24935 0.24984 0.25048 0.25081 0.25198 Eigenvalues --- 0.25225 0.25370 0.25550 0.25620 0.25742 Eigenvalues --- 0.25926 0.26307 0.27020 0.28096 0.28890 Eigenvalues --- 0.29051 0.29413 0.29581 0.29886 0.30186 Eigenvalues --- 0.30447 0.31441 0.31541 0.31574 0.31646 Eigenvalues --- 0.31857 0.32058 0.33306 0.33459 0.33578 Eigenvalues --- 0.34591 0.34724 0.34741 0.34800 0.34805 Eigenvalues --- 0.34810 0.34813 0.34813 0.34815 0.34818 Eigenvalues --- 0.34825 0.34896 0.34942 0.35573 0.35739 Eigenvalues --- 0.35858 0.35937 0.35989 0.36017 0.36020 Eigenvalues --- 0.36051 0.36079 0.36103 0.36108 0.36119 Eigenvalues --- 0.36150 0.36169 0.36294 0.36433 0.36744 Eigenvalues --- 0.37825 0.39150 0.41685 0.43819 0.44270 Eigenvalues --- 0.45064 0.45638 0.45968 0.45971 0.45985 Eigenvalues --- 0.46008 0.46027 0.46064 0.46445 0.47609 Eigenvalues --- 0.47977 0.49844 0.51161 0.51253 0.51367 Eigenvalues --- 0.51444 0.51494 0.52359 0.53468 0.54071 Eigenvalues --- 0.54359 0.54774 0.54965 0.55343 0.56032 Eigenvalues --- 0.56368 0.56857 0.57613 0.58549 0.61600 Eigenvalues --- 0.71951 0.91181 0.91482 0.91770 0.93208 Eigenvalues --- 0.95279 0.97379 0.97917 1.01939 1.38565 Eigenvalues --- 1.64244 3.93818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 RFO step: Lambda=-1.11475151D-04. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-03 Rises=F DC= -3.26D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1498805372D-01 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 1.27D-04 Info= 0 Equed=N FErr= 1.92D-13 BErr= 9.99D-17 Old DIIS coefficients: -0.48832 0.37613 0.03371 -0.15662 -2.81419 Old DIIS coefficients: 4.04929 DidBck=T Rises=F RFO-DIIS coefs: -0.35158 0.27081 0.02427 -0.11276 -1.83073 RFO-DIIS coefs: 3.00000 Iteration 1 RMS(Cart)= 0.02457538 RMS(Int)= 0.00008457 Iteration 2 RMS(Cart)= 0.00021817 RMS(Int)= 0.00002067 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002067 ITry= 1 IFail=0 DXMaxC= 1.23D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75645 -0.00010 -0.00015 0.00009 -0.00006 2.75639 R2 1.91161 -0.00002 -0.00004 0.00004 -0.00000 1.91161 R3 2.57577 -0.00007 0.00069 -0.00128 -0.00059 2.57518 R4 2.89545 0.00001 0.00003 0.00042 0.00045 2.89590 R5 2.91644 0.00023 -0.00071 0.00149 0.00077 2.91721 R6 2.06362 0.00003 0.00002 0.00020 0.00022 2.06383 R7 2.35225 -0.00011 0.00054 -0.00045 0.00009 2.35234 R8 2.53041 0.00004 0.00080 -0.00147 -0.00067 2.52974 R9 3.49969 -0.00006 -0.00073 0.00184 0.00111 3.50080 R10 2.06679 0.00001 -0.00016 0.00027 0.00011 2.06689 R11 2.06575 0.00003 -0.00007 0.00016 0.00009 2.06584 R12 4.42446 -0.00012 -0.00231 0.00005 -0.00226 4.42219 R13 2.76042 0.00038 -0.00018 0.00181 0.00163 2.76204 R14 1.92274 -0.00008 -0.00027 0.00047 0.00020 1.92294 R15 2.57071 0.00015 -0.00000 0.00023 0.00023 2.57093 R16 2.91755 0.00029 -0.00016 0.00017 0.00001 2.91756 R17 2.91471 -0.00003 -0.00075 -0.00020 -0.00095 2.91376 R18 2.06074 -0.00005 -0.00013 0.00004 -0.00009 2.06065 R19 2.32658 0.00007 0.00018 -0.00009 0.00009 2.32667 R20 2.56541 -0.00033 0.00021 -0.00138 -0.00117 2.56423 R21 3.49747 -0.00008 -0.00024 0.00063 0.00039 3.49786 R22 2.06888 0.00004 -0.00007 0.00021 0.00014 2.06902 R23 2.06384 0.00002 -0.00005 -0.00034 -0.00039 2.06344 R24 4.40875 0.00005 0.00031 -0.00282 -0.00251 4.40624 R25 2.74896 0.00018 0.00015 0.00027 0.00043 2.74939 R26 1.91202 -0.00002 -0.00016 0.00006 -0.00010 1.91192 R27 2.58814 -0.00018 0.00022 -0.00095 -0.00073 2.58741 R28 2.91150 -0.00002 -0.00025 0.00042 0.00017 2.91167 R29 2.93627 -0.00009 -0.00037 0.00005 -0.00032 2.93595 R30 2.06795 0.00001 0.00009 -0.00023 -0.00014 2.06782 R31 2.33807 -0.00012 -0.00036 0.00030 -0.00006 2.33801 R32 2.53996 0.00011 0.00030 0.00001 0.00031 2.54027 R33 2.82311 0.00005 0.00042 -0.00030 0.00011 2.82323 R34 2.07350 0.00000 0.00038 -0.00057 -0.00020 2.07330 R35 2.06968 -0.00006 -0.00029 0.00011 -0.00018 2.06950 R36 2.61707 0.00003 0.00005 0.00053 0.00058 2.61765 R37 2.59203 0.00009 0.00018 -0.00022 -0.00004 2.59199 R38 2.55242 -0.00000 0.00032 -0.00019 0.00013 2.55256 R39 1.91281 -0.00001 0.00044 -0.00043 0.00000 1.91281 R40 2.61213 -0.00003 -0.00010 -0.00015 -0.00025 2.61188 R41 2.04111 0.00001 -0.00005 0.00016 0.00011 2.04122 R42 2.50552 -0.00001 -0.00001 -0.00006 -0.00007 2.50545 R43 2.04033 -0.00003 0.00006 -0.00013 -0.00007 2.04027 R44 4.00814 -0.00003 0.00009 0.00104 0.00113 4.00927 R45 2.74416 -0.00002 -0.00051 0.00036 -0.00014 2.74401 R46 1.92912 -0.00002 -0.00013 -0.00008 -0.00021 1.92891 R47 2.58834 0.00004 0.00080 -0.00123 -0.00043 2.58791 R48 2.91714 0.00014 0.00000 0.00048 0.00048 2.91762 R49 2.92960 0.00006 -0.00030 0.00068 0.00038 2.92999 R50 2.06948 -0.00002 -0.00019 0.00009 -0.00010 2.06938 R51 2.32822 -0.00001 -0.00014 0.00021 0.00007 2.32829 R52 2.55066 -0.00001 0.00006 -0.00019 -0.00013 2.55053 R53 2.82289 0.00003 -0.00031 0.00040 0.00009 2.82298 R54 2.07133 -0.00005 -0.00026 0.00016 -0.00010 2.07123 R55 2.06663 -0.00003 0.00041 -0.00067 -0.00026 2.06637 R56 2.61825 -0.00003 -0.00021 0.00021 0.00000 2.61826 R57 2.59129 -0.00005 0.00027 -0.00035 -0.00008 2.59121 R58 2.55493 -0.00000 -0.00035 0.00043 0.00008 2.55501 R59 1.91260 -0.00003 -0.00031 0.00042 0.00012 1.91272 R60 2.61234 0.00006 -0.00019 0.00031 0.00012 2.61245 R61 2.03910 -0.00001 0.00001 0.00004 0.00004 2.03914 R62 2.50686 -0.00003 0.00005 -0.00016 -0.00011 2.50676 R63 2.03999 0.00001 0.00003 -0.00000 0.00003 2.04002 R64 4.01378 -0.00015 0.00231 -0.00372 -0.00141 4.01237 R65 2.32930 0.00012 0.00010 -0.00001 0.00009 2.32939 R66 2.86989 0.00005 0.00034 -0.00037 -0.00004 2.86985 R67 2.06731 -0.00001 -0.00001 0.00008 0.00007 2.06738 R68 2.06590 -0.00001 -0.00011 0.00003 -0.00008 2.06582 R69 2.06986 -0.00000 0.00002 -0.00001 0.00000 2.06987 R70 1.90888 0.00004 -0.00009 0.00004 -0.00005 1.90884 R71 1.91411 -0.00001 -0.00000 -0.00001 -0.00001 1.91410 R72 2.33241 0.00001 0.00013 -0.00012 0.00001 2.33241 R73 2.87377 -0.00000 0.00006 -0.00015 -0.00008 2.87369 R74 2.06879 -0.00001 0.00021 -0.00018 0.00003 2.06882 R75 2.06630 -0.00000 -0.00015 0.00020 0.00005 2.06635 R76 2.06920 0.00001 -0.00019 0.00016 -0.00002 2.06918 R77 1.92311 -0.00006 -0.00083 0.00103 0.00020 1.92332 R78 1.91178 0.00001 -0.00022 0.00028 0.00006 1.91184 R79 2.32492 0.00007 -0.00005 0.00027 0.00023 2.32515 R80 2.86496 0.00002 0.00062 -0.00072 -0.00010 2.86486 R81 2.06585 -0.00001 -0.00002 0.00015 0.00012 2.06597 R82 2.06583 -0.00001 -0.00022 0.00018 -0.00004 2.06579 R83 2.07067 0.00002 0.00011 -0.00009 0.00001 2.07069 R84 1.90998 -0.00000 -0.00001 0.00003 0.00002 1.91000 R85 1.91153 -0.00001 0.00005 -0.00007 -0.00002 1.91152 R86 2.32910 0.00007 0.00022 -0.00019 0.00003 2.32913 R87 2.86897 0.00005 0.00022 -0.00007 0.00014 2.86911 R88 2.07159 -0.00002 -0.00007 0.00013 0.00006 2.07164 R89 2.06386 -0.00001 0.00004 -0.00012 -0.00008 2.06378 R90 2.06706 0.00001 0.00003 -0.00011 -0.00008 2.06698 R91 1.90800 -0.00003 -0.00016 0.00015 -0.00001 1.90799 R92 1.91014 0.00002 -0.00002 0.00005 0.00003 1.91017 A1 2.04548 0.00005 -0.00135 0.00135 0.00000 2.04548 A2 2.14098 -0.00016 -0.00002 -0.00057 -0.00059 2.14039 A3 2.09458 0.00011 0.00171 -0.00078 0.00093 2.09551 A4 1.86769 0.00003 -0.00107 0.00196 0.00089 1.86858 A5 1.94112 -0.00012 0.00020 -0.00047 -0.00027 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0.00056 -0.00050 -3.13779 D121 0.19663 -0.00003 0.00710 -0.00480 0.00243 0.19906 D122 -0.00435 0.00012 0.00241 -0.00101 0.00140 -0.00295 D123 2.94921 0.00015 -0.00856 0.00630 -0.00210 2.94710 D124 3.13222 0.00002 0.00082 -0.00048 0.00029 3.13252 D125 -0.19741 0.00005 -0.01016 0.00683 -0.00321 -0.20062 D126 -0.69280 0.00018 0.01593 -0.01053 0.00537 -0.68744 D127 -3.10033 -0.00013 0.00955 -0.01106 -0.00146 -3.10179 D128 1.21940 0.00002 0.00527 -0.00154 0.00375 1.22315 D129 2.67589 0.00016 0.02731 -0.01807 0.00918 2.68507 D130 0.26836 -0.00015 0.02093 -0.01860 0.00236 0.27072 D131 -1.69510 0.00001 0.01665 -0.00909 0.00756 -1.68753 D132 1.52319 -0.00001 0.00550 -0.00394 0.00156 1.52474 D133 -0.64775 -0.00003 0.00524 -0.00386 0.00138 -0.64637 D134 -2.73268 -0.00002 0.00482 -0.00302 0.00180 -2.73088 D135 -1.89510 0.00001 0.00999 -0.00678 0.00321 -1.89189 D136 2.21715 -0.00001 0.00974 -0.00670 0.00303 2.22019 D137 0.13222 0.00000 0.00932 -0.00586 0.00345 0.13567 D138 0.12510 -0.00007 -0.00599 0.00351 -0.00248 0.12262 D139 -3.04991 0.00008 -0.00091 0.00352 0.00261 -3.04730 D140 2.99040 -0.00007 -0.00182 0.00092 -0.00091 2.98949 D141 -0.18461 0.00008 0.00325 0.00093 0.00418 -0.18043 D142 -3.04878 -0.00001 -0.00707 -0.00069 -0.00776 -3.05655 D143 0.10584 -0.00005 -0.01628 0.00847 -0.00781 0.09804 D144 -0.85053 0.00001 -0.00724 -0.00045 -0.00769 -0.85821 D145 2.30410 -0.00003 -0.01645 0.00872 -0.00773 2.29637 D146 1.20102 -0.00001 -0.00747 -0.00075 -0.00822 1.19279 D147 -1.92754 -0.00005 -0.01668 0.00841 -0.00827 -1.93581 D148 -1.03268 0.00001 -0.00465 0.00757 0.00292 -1.02976 D149 1.07508 0.00002 -0.00439 0.00809 0.00369 1.07877 D150 3.08869 0.00001 -0.00417 0.00864 0.00446 3.09315 D151 3.02636 0.00001 -0.00501 0.00779 0.00278 3.02914 D152 -1.14906 0.00001 -0.00475 0.00831 0.00356 -1.14551 D153 0.86455 0.00001 -0.00453 0.00886 0.00432 0.86887 D154 1.01823 0.00001 -0.00391 0.00693 0.00301 1.02124 D155 3.12599 0.00002 -0.00365 0.00744 0.00379 3.12978 D156 -1.14358 0.00001 -0.00344 0.00799 0.00456 -1.13902 D157 -0.00822 -0.00002 0.00276 0.00013 0.00289 -0.00534 D158 3.10995 0.00001 0.00368 -0.00578 -0.00210 3.10784 D159 -3.13629 -0.00006 -0.00680 0.00964 0.00284 -3.13344 D160 -0.01812 -0.00003 -0.00588 0.00373 -0.00215 -0.02026 D161 -1.44756 0.00003 -0.00014 0.00851 0.00837 -1.43919 D162 1.65988 0.00002 0.00120 0.00576 0.00695 1.66683 D163 2.72114 0.00002 -0.00066 0.00834 0.00768 2.72882 D164 -0.45461 0.00001 0.00068 0.00559 0.00627 -0.44834 D165 0.67895 0.00001 -0.00031 0.00726 0.00695 0.68590 D166 -2.49679 0.00000 0.00103 0.00450 0.00553 -2.49126 D167 3.11737 0.00001 0.00136 -0.00289 -0.00153 3.11584 D168 -0.03865 0.00002 0.00201 -0.00162 0.00040 -0.03825 D169 0.00254 0.00002 0.00028 -0.00071 -0.00044 0.00210 D170 3.12970 0.00002 0.00093 0.00056 0.00150 3.13120 D171 -3.11408 -0.00003 -0.00230 0.00319 0.00090 -3.11319 D172 0.00291 0.00000 -0.00177 0.00213 0.00037 0.00329 D173 -0.00160 -0.00003 -0.00119 0.00086 -0.00032 -0.00192 D174 3.11540 -0.00001 -0.00067 -0.00019 -0.00084 3.11456 D175 -0.00264 0.00000 0.00077 0.00030 0.00108 -0.00157 D176 3.13584 -0.00001 0.00054 0.00051 0.00107 3.13692 D177 -3.12999 -0.00000 0.00013 -0.00096 -0.00083 -3.13082 D178 0.00849 -0.00001 -0.00010 -0.00075 -0.00083 0.00766 D179 0.00006 0.00004 0.00167 -0.00070 0.00097 0.00103 D180 -3.10468 0.00003 0.00102 0.00070 0.00179 -3.10290 D181 -3.11870 0.00001 0.00119 0.00029 0.00145 -3.11724 D182 0.05974 0.00001 0.00054 0.00168 0.00228 0.06202 D183 0.00159 -0.00002 -0.00147 0.00023 -0.00124 0.00034 D184 3.10575 -0.00003 -0.00057 -0.00155 -0.00205 3.10370 D185 -3.13682 -0.00001 -0.00124 0.00002 -0.00124 -3.13806 D186 -0.03265 -0.00001 -0.00034 -0.00176 -0.00205 -0.03470 D187 1.59647 -0.00006 -0.00542 -0.00656 -0.01199 1.58448 D188 -2.35014 0.00011 -0.01618 0.00522 -0.01097 -2.36110 D189 -0.38859 -0.00008 -0.00970 -0.00200 -0.01169 -0.40028 D190 -1.50056 -0.00006 -0.00635 -0.00465 -0.01101 -1.51157 D191 0.83602 0.00011 -0.01711 0.00713 -0.00998 0.82603 D192 2.79757 -0.00008 -0.01064 -0.00009 -0.01071 2.78686 D193 -2.25946 0.00005 0.00752 0.00416 0.01168 -2.24778 D194 -0.13433 0.00007 0.00792 0.00421 0.01213 -0.12220 D195 1.98364 0.00005 0.00810 0.00415 0.01225 1.99588 D196 0.88764 -0.00004 0.00362 0.00687 0.01049 0.89814 D197 3.01278 -0.00002 0.00403 0.00691 0.01094 3.02372 D198 -1.15244 -0.00003 0.00420 0.00685 0.01106 -1.14139 D199 -2.15294 0.00001 0.01787 -0.00561 0.01227 -2.14067 D200 -0.03068 0.00003 0.01732 -0.00498 0.01234 -0.01833 D201 2.09143 -0.00001 0.01789 -0.00594 0.01194 2.10337 D202 0.99615 -0.00002 0.01088 -0.00090 0.00998 1.00613 D203 3.11842 -0.00001 0.01033 -0.00027 0.01005 3.12847 D204 -1.04267 -0.00004 0.01089 -0.00124 0.00965 -1.03301 D205 -2.36298 -0.00001 0.00836 0.00159 0.00994 -2.35304 D206 -0.23450 -0.00001 0.00809 0.00235 0.01044 -0.22407 D207 1.87553 -0.00001 0.00886 0.00213 0.01099 1.88652 D208 0.78208 0.00002 0.00891 0.00044 0.00935 0.79143 D209 2.91056 0.00002 0.00864 0.00120 0.00984 2.92040 D210 -1.26259 0.00002 0.00941 0.00099 0.01040 -1.25219 D211 -1.86119 -0.00008 0.00636 -0.00954 -0.00318 -1.86437 D212 0.25294 -0.00010 0.00554 -0.00891 -0.00337 0.24957 D213 2.38402 -0.00008 0.00598 -0.00912 -0.00314 2.38089 D214 1.24720 0.00006 0.01143 -0.00957 0.00185 1.24906 D215 -2.92185 0.00005 0.01061 -0.00895 0.00166 -2.92019 D216 -0.79077 0.00007 0.01105 -0.00916 0.00190 -0.78887 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.122846 0.001800 NO RMS Displacement 0.024557 0.001200 NO Predicted change in Energy=-3.403551D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:45:24 2025, MaxMem= 4026531840 cpu: 3.0 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.087194 4.873165 -0.691389 2 6 0 1.852151 4.992891 -1.458139 3 6 0 1.479941 6.479256 -1.481852 4 8 0 1.356394 7.108943 -0.415191 5 6 0 0.726353 4.135937 -0.840656 6 16 0 -0.796034 4.097947 -1.895557 7 1 0 3.169691 5.438322 0.143528 8 1 0 2.069714 4.629418 -2.464772 9 1 0 1.118578 3.121211 -0.727573 10 1 0 0.491144 4.518130 0.156180 11 7 0 -0.536061 9.002005 0.871084 12 6 0 -1.495244 8.052838 1.432650 13 6 0 -0.871203 7.230121 2.580411 14 8 0 -1.377564 7.213870 3.702569 15 6 0 -2.068993 7.191555 0.289649 16 16 0 -3.281011 5.903103 0.834681 17 1 0 0.184101 8.626834 0.257839 18 1 0 -2.286861 8.642783 1.895672 19 1 0 -2.561673 7.872711 -0.411818 20 1 0 -1.253098 6.704775 -0.248557 21 7 0 -2.762585 -3.441105 2.129418 22 6 0 -3.156981 -2.060135 1.896710 23 6 0 -3.970661 -1.879855 0.600774 24 8 0 -4.798602 -0.964328 0.516886 25 6 0 -1.882987 -1.170911 1.895359 26 6 0 -2.140767 0.290630 1.723769 27 7 0 -2.734287 1.089488 2.687273 28 6 0 -1.902701 1.133068 0.667845 29 6 0 -2.842964 2.344684 2.200233 30 7 0 -2.348231 2.405671 0.971683 31 1 0 -1.777165 -3.661408 2.192951 32 1 0 -3.829073 -1.741948 2.699464 33 1 0 -1.357045 -1.353264 2.840800 34 1 0 -1.217211 -1.496839 1.089242 35 1 0 -3.028209 0.796065 3.610363 36 1 0 -1.446673 0.907861 -0.285090 37 1 0 -3.269332 3.170922 2.749063 38 7 0 -7.360917 0.143950 -0.474685 39 6 0 -7.698487 0.305182 -1.877737 40 6 0 -8.492829 -0.872363 -2.482845 41 8 0 -8.757864 -0.889823 -3.685955 42 6 0 -6.440992 0.561710 -2.747732 43 6 0 -5.666998 1.776841 -2.352766 44 7 0 -5.979217 3.067810 -2.747213 45 6 0 -4.571762 1.915680 -1.539501 46 6 0 -5.092962 3.918697 -2.182778 47 7 0 -4.221321 3.249267 -1.439974 48 1 0 -6.498162 -0.346656 -0.236241 49 1 0 -8.365525 1.171752 -1.935111 50 1 0 -5.775810 -0.306204 -2.673022 51 1 0 -6.767901 0.622010 -3.789454 52 1 0 -6.735068 3.337799 -3.363881 53 1 0 -4.035546 1.143572 -1.009685 54 1 0 -5.109535 4.987733 -2.332025 55 30 0 -2.567002 4.036928 -0.367117 56 6 0 4.072684 3.990664 -1.018527 57 8 0 3.999580 3.252469 -2.002998 58 6 0 5.270227 3.970372 -0.084820 59 1 0 6.182858 4.071321 -0.679608 60 1 0 5.247773 4.757574 0.673380 61 1 0 5.310951 2.998091 0.417923 62 7 0 1.334639 7.056965 -2.680688 63 1 0 1.391528 6.527148 -3.538815 64 1 0 1.055990 8.029113 -2.737690 65 6 0 -0.577951 10.339007 1.119230 66 8 0 -1.419535 10.867147 1.851489 67 6 0 0.493670 11.159569 0.418655 68 1 0 1.071103 11.706169 1.171204 69 1 0 1.177744 10.558328 -0.186506 70 1 0 0.008934 11.901617 -0.224258 71 7 0 0.254477 6.539351 2.269042 72 1 0 0.730524 6.639939 1.375101 73 1 0 0.732784 6.050498 3.014551 74 6 0 -3.683306 -4.368965 2.536913 75 8 0 -4.882676 -4.098322 2.583673 76 6 0 -3.132208 -5.727386 2.923309 77 1 0 -3.754024 -6.505155 2.472030 78 1 0 -2.092174 -5.874988 2.620719 79 1 0 -3.198875 -5.839143 4.011315 80 7 0 -3.678838 -2.715466 -0.410963 81 1 0 -3.059161 -3.502479 -0.276124 82 1 0 -4.192647 -2.647308 -1.279611 83 6 0 -7.975409 0.886206 0.498392 84 8 0 -8.927073 1.633120 0.262655 85 6 0 -7.427143 0.697053 1.901521 86 1 0 -8.145923 0.113370 2.488437 87 1 0 -6.461666 0.186764 1.914079 88 1 0 -7.335068 1.677371 2.377860 89 7 0 -8.873164 -1.836468 -1.618272 90 1 0 -8.640506 -1.779667 -0.637422 91 1 0 -9.421257 -2.617059 -1.952977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0682102 0.0272276 0.0238397 Leave Link 202 at Sun Jan 5 01:45:24 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7582.4403943530 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6780 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.33D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 432 GePol: Fraction of low-weight points (<1% of avg) = 6.37% GePol: Cavity surface area = 864.299 Ang**2 GePol: Cavity volume = 973.317 Ang**3 Leave Link 301 at Sun Jan 5 01:45:24 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27051 LenP2D= 83017. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.04D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 792 789 790 792 792 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:45:25 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:45:25 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.002360 -0.002197 0.007888 Rot= 1.000000 0.000075 0.000134 0.000073 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39303374943 Leave Link 401 at Sun Jan 5 01:45:28 2025, MaxMem= 4026531840 cpu: 67.5 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137905200. Iteration 1 A*A^-1 deviation from unit magnitude is 1.34D-14 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 6.11D-15 for 6015 251. Iteration 1 A^-1*A deviation from unit magnitude is 1.49D-14 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 4.41D-15 for 4741 2534. E= -3298.68781371820 DIIS: error= 6.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68781371820 IErMin= 1 ErrMin= 6.43D-04 ErrMax= 6.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-04 BMatP= 9.57D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.759 Goal= None Shift= 0.000 RMSDP=6.40D-05 MaxDP=4.99D-03 OVMax= 5.96D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.40D-05 CP: 1.00D+00 E= -3298.68960683765 Delta-E= -0.001793119454 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68960683765 IErMin= 2 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 9.57D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.723D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.722D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=6.30D-04 DE=-1.79D-03 OVMax= 1.26D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.33D-06 CP: 1.00D+00 1.09D+00 E= -3298.68962401246 Delta-E= -0.000017174809 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68962401246 IErMin= 3 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.31D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.431D-01 0.562D+00 0.481D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.430D-01 0.562D+00 0.481D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=6.29D-04 DE=-1.72D-05 OVMax= 8.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.39D-06 CP: 1.00D+00 1.10D+00 6.45D-01 E= -3298.68963103461 Delta-E= -0.000007022147 Rises=F Damp=F DIIS: error= 4.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68963103461 IErMin= 4 ErrMin= 4.21D-05 ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.139D+00 0.296D+00 0.577D+00 Coeff: -0.116D-01 0.139D+00 0.296D+00 0.577D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=1.99D-04 DE=-7.02D-06 OVMax= 2.78D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.10D+00 7.15D-01 7.22D-01 E= -3298.68963229432 Delta-E= -0.000001259712 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68963229432 IErMin= 5 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-02 0.220D-01 0.112D+00 0.295D+00 0.573D+00 Coeff: -0.237D-02 0.220D-01 0.112D+00 0.295D+00 0.573D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=6.66D-05 DE=-1.26D-06 OVMax= 7.16D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.64D-07 CP: 1.00D+00 1.10D+00 7.31D-01 7.77D-01 7.31D-01 E= -3298.68963238598 Delta-E= -0.000000091655 Rises=F Damp=F DIIS: error= 5.63D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68963238598 IErMin= 6 ErrMin= 5.63D-06 ErrMax= 5.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.826D-03-0.149D-01 0.651D-02 0.567D-01 0.324D+00 0.627D+00 Coeff: 0.826D-03-0.149D-01 0.651D-02 0.567D-01 0.324D+00 0.627D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=2.04D-05 DE=-9.17D-08 OVMax= 2.77D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.10D+00 7.40D-01 7.86D-01 7.87D-01 CP: 7.19D-01 E= -3298.68963240334 Delta-E= -0.000000017366 Rises=F Damp=F DIIS: error= 7.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68963240334 IErMin= 7 ErrMin= 7.76D-07 ErrMax= 7.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-10 BMatP= 2.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-03-0.816D-02-0.204D-02 0.137D-01 0.129D+00 0.303D+00 Coeff-Com: 0.564D+00 Coeff: 0.502D-03-0.816D-02-0.204D-02 0.137D-01 0.129D+00 0.303D+00 Coeff: 0.564D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.30D-08 MaxDP=6.02D-06 DE=-1.74D-08 OVMax= 7.20D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.20D-08 CP: 1.00D+00 1.10D+00 7.40D-01 7.90D-01 8.05D-01 CP: 7.33D-01 8.20D-01 E= -3298.68963240399 Delta-E= -0.000000000648 Rises=F Damp=F DIIS: error= 5.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68963240399 IErMin= 8 ErrMin= 5.25D-07 ErrMax= 5.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 9.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03-0.208D-02-0.247D-02-0.247D-02 0.171D-01 0.651D-01 Coeff-Com: 0.332D+00 0.593D+00 Coeff: 0.147D-03-0.208D-02-0.247D-02-0.247D-02 0.171D-01 0.651D-01 Coeff: 0.332D+00 0.593D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=2.46D-06 DE=-6.48D-10 OVMax= 3.24D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 1.10D+00 7.40D-01 7.91D-01 8.10D-01 CP: 7.47D-01 8.89D-01 7.97D-01 E= -3298.68963240391 Delta-E= 0.000000000078 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3298.68963240399 IErMin= 9 ErrMin= 2.23D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-04 0.459D-04-0.114D-02-0.358D-02-0.983D-02-0.772D-02 Coeff-Com: 0.109D+00 0.349D+00 0.564D+00 Coeff: 0.101D-04 0.459D-04-0.114D-02-0.358D-02-0.983D-02-0.772D-02 Coeff: 0.109D+00 0.349D+00 0.564D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=9.15D-09 MaxDP=1.05D-06 DE= 7.82D-11 OVMax= 1.27D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.21D-09 CP: 1.00D+00 1.10D+00 7.40D-01 7.91D-01 8.09D-01 CP: 7.55D-01 9.18D-01 8.35D-01 6.39D-01 E= -3298.68963240418 Delta-E= -0.000000000271 Rises=F Damp=F DIIS: error= 4.81D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68963240418 IErMin=10 ErrMin= 4.81D-08 ErrMax= 4.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 3.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.990D-05 0.245D-03-0.352D-03-0.165D-02-0.692D-02-0.107D-01 Coeff-Com: 0.233D-01 0.122D+00 0.295D+00 0.580D+00 Coeff: -0.990D-05 0.245D-03-0.352D-03-0.165D-02-0.692D-02-0.107D-01 Coeff: 0.233D-01 0.122D+00 0.295D+00 0.580D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.62D-09 MaxDP=2.86D-07 DE=-2.71D-10 OVMax= 2.81D-07 Error on total polarization charges = 0.01320 SCF Done: E(RB3LYP) = -3298.68963240 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0283 KE= 3.207786367555D+03 PE=-2.293359734569D+04 EE= 8.844680951381D+03 Leave Link 502 at Sun Jan 5 01:46:42 2025, MaxMem= 4026531840 cpu: 1669.6 elap: 74.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:46:42 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= 42778 NPrTT= 267116 LenC2= 27051 LenP2D= 83017. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 308 Leave Link 701 at Sun Jan 5 01:46:45 2025, MaxMem= 4026531840 cpu: 70.5 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:46:45 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:46:58 2025, MaxMem= 4026531840 cpu: 304.1 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.78610171D+00-8.99107981D+00-8.16084972D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000291733 0.000312606 0.000005213 2 6 0.000034251 0.000138163 -0.000175573 3 6 -0.000212886 -0.000164803 0.000310508 4 8 0.000371343 -0.000063517 -0.000174744 5 6 -0.000017616 -0.000168362 -0.000029505 6 16 0.000091227 0.000266280 0.000174798 7 1 0.000021978 -0.000107398 0.000032991 8 1 -0.000060586 -0.000021941 0.000072685 9 1 -0.000030221 0.000004853 -0.000046538 10 1 -0.000030832 0.000087850 -0.000049761 11 7 -0.000011640 0.000096325 -0.000060287 12 6 0.000068224 -0.000034538 0.000020320 13 6 0.000192911 -0.000005896 -0.000298510 14 8 -0.000033085 -0.000165606 0.000283717 15 6 -0.000185803 0.000239431 0.000028579 16 16 -0.000102646 0.000262679 -0.000018762 17 1 -0.000093783 0.000036493 0.000191309 18 1 -0.000035366 -0.000021787 -0.000032283 19 1 -0.000024776 -0.000037793 -0.000051333 20 1 0.000086217 -0.000070613 0.000019195 21 7 -0.000012171 0.000108441 -0.000083709 22 6 0.000044329 -0.000049928 -0.000019398 23 6 -0.000210808 -0.000153121 0.000031458 24 8 0.000232722 -0.000052915 0.000060164 25 6 -0.000058069 0.000049256 0.000042698 26 6 -0.000232805 0.000068298 0.000000817 27 7 0.000215555 -0.000047521 0.000024767 28 6 0.000132605 0.000032316 -0.000000200 29 6 -0.000026398 -0.000133603 -0.000122614 30 7 -0.000038937 0.000157379 -0.000038286 31 1 0.000002006 -0.000012873 -0.000002627 32 1 -0.000052483 0.000015101 0.000029465 33 1 0.000068657 -0.000013559 0.000032574 34 1 -0.000026680 0.000017265 -0.000017324 35 1 0.000009922 0.000005483 0.000009090 36 1 0.000010418 -0.000007015 0.000031694 37 1 -0.000020950 -0.000025009 0.000022372 38 7 0.000004406 0.000046163 -0.000099476 39 6 0.000058443 -0.000109620 0.000014971 40 6 -0.000182284 0.000244482 -0.000001425 41 8 0.000105562 -0.000054202 0.000050672 42 6 -0.000031310 0.000078095 0.000054720 43 6 0.000095210 -0.000034127 0.000020813 44 7 -0.000081978 0.000014452 0.000043207 45 6 0.000014717 -0.000045939 -0.000056295 46 6 0.000017020 -0.000016831 -0.000087521 47 7 -0.000087999 0.000057717 0.000043791 48 1 0.000045065 -0.000081759 -0.000043747 49 1 -0.000029194 -0.000048633 -0.000025091 50 1 -0.000018830 0.000080409 0.000004990 51 1 -0.000028895 -0.000044230 -0.000088604 52 1 0.000067235 0.000009451 0.000075639 53 1 -0.000023960 0.000033510 -0.000030017 54 1 0.000003232 -0.000004203 -0.000027280 55 30 0.000173898 -0.000327001 -0.000051673 56 6 0.000115372 -0.000143215 0.000075083 57 8 -0.000005940 -0.000032589 -0.000066685 58 6 0.000064669 -0.000061287 -0.000025312 59 1 0.000009178 0.000019931 0.000009853 60 1 -0.000012768 0.000006345 -0.000003854 61 1 0.000014515 0.000019531 -0.000018645 62 7 -0.000032315 -0.000064018 -0.000275945 63 1 0.000048312 0.000047073 -0.000098017 64 1 0.000049666 -0.000003419 -0.000014916 65 6 0.000005602 -0.000091909 -0.000091081 66 8 0.000020291 -0.000004741 0.000039498 67 6 -0.000005620 0.000059542 -0.000012960 68 1 0.000011482 -0.000001432 0.000011221 69 1 0.000014747 0.000024335 0.000033701 70 1 0.000006959 0.000000038 0.000003193 71 7 0.000023617 -0.000077380 0.000270695 72 1 -0.000130616 -0.000078415 0.000070545 73 1 -0.000018762 0.000033274 -0.000003441 74 6 -0.000025382 -0.000054995 -0.000177876 75 8 0.000042475 0.000065816 0.000064481 76 6 -0.000045201 -0.000076189 0.000126680 77 1 0.000016394 0.000010538 -0.000027655 78 1 -0.000019833 0.000032059 -0.000015967 79 1 0.000025354 -0.000037474 -0.000007949 80 7 0.000042971 0.000058922 0.000051042 81 1 -0.000004529 0.000016104 -0.000006366 82 1 0.000014608 -0.000029228 0.000001334 83 6 0.000086562 0.000092552 -0.000060473 84 8 -0.000148012 0.000030521 0.000135592 85 6 -0.000112268 -0.000034230 0.000012518 86 1 0.000011719 0.000029358 -0.000002281 87 1 0.000013685 -0.000017792 0.000012592 88 1 0.000036540 0.000017131 0.000017650 89 7 -0.000008415 -0.000066634 -0.000008892 90 1 0.000022163 -0.000009643 -0.000026455 91 1 0.000000354 -0.000016634 0.000008457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371343 RMS 0.000094619 Leave Link 716 at Sun Jan 5 01:46:58 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. Internal Forces: Max 0.001839949 RMS 0.000216749 Search for a local minimum. Step number 100 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21675D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 82 83 84 87 86 89 90 93 85 94 95 96 97 98 99 100 DE= 9.99D-06 DEPred=-3.40D-08 R=-2.94D+02 Trust test=-2.94D+02 RLast= 8.86D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 0 0 0 -1 -1 0 0 0 0 0 1 1 1 1 -1 ITU= -1 1 1 1 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 ITU= 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00000 0.00057 0.00099 0.00178 0.00253 Eigenvalues --- 0.00302 0.00344 0.00393 0.00447 0.00456 Eigenvalues --- 0.00542 0.00561 0.00570 0.00615 0.00638 Eigenvalues --- 0.00662 0.00755 0.00823 0.00969 0.00999 Eigenvalues --- 0.01027 0.01155 0.01271 0.01341 0.01405 Eigenvalues --- 0.01473 0.01483 0.01491 0.01615 0.01636 Eigenvalues --- 0.01679 0.01798 0.01848 0.01989 0.02076 Eigenvalues --- 0.02084 0.02124 0.02173 0.02188 0.02198 Eigenvalues --- 0.02269 0.02304 0.02358 0.02387 0.02447 Eigenvalues --- 0.02455 0.02485 0.02515 0.02544 0.02583 Eigenvalues --- 0.02662 0.02811 0.02975 0.03222 0.03296 Eigenvalues --- 0.03367 0.03716 0.03792 0.03963 0.04034 Eigenvalues --- 0.04067 0.04271 0.04349 0.04673 0.04775 Eigenvalues --- 0.04873 0.05010 0.05175 0.05361 0.05409 Eigenvalues --- 0.05522 0.05605 0.05725 0.05984 0.06071 Eigenvalues --- 0.06192 0.06399 0.06465 0.06529 0.06636 Eigenvalues --- 0.06832 0.06946 0.06969 0.07047 0.07418 Eigenvalues --- 0.07540 0.07564 0.07586 0.07716 0.07840 Eigenvalues --- 0.08389 0.09559 0.09651 0.09884 0.10412 Eigenvalues --- 0.10929 0.11527 0.11745 0.11915 0.12033 Eigenvalues --- 0.12753 0.13119 0.13584 0.14390 0.14429 Eigenvalues --- 0.14759 0.15031 0.15393 0.15414 0.15647 Eigenvalues --- 0.15815 0.15840 0.15904 0.15928 0.15958 Eigenvalues --- 0.15973 0.15977 0.15986 0.15992 0.15995 Eigenvalues --- 0.15997 0.16003 0.16003 0.16013 0.16014 Eigenvalues --- 0.16023 0.16049 0.16067 0.16080 0.16080 Eigenvalues --- 0.16101 0.16160 0.16224 0.16396 0.16641 Eigenvalues --- 0.16776 0.16837 0.17557 0.17717 0.18120 Eigenvalues --- 0.18678 0.18856 0.19889 0.20048 0.20945 Eigenvalues --- 0.21267 0.21832 0.21994 0.22224 0.22577 Eigenvalues --- 0.22881 0.23026 0.23204 0.23291 0.23622 Eigenvalues --- 0.23846 0.23979 0.24129 0.24470 0.24835 Eigenvalues --- 0.24933 0.24991 0.25058 0.25175 0.25203 Eigenvalues --- 0.25283 0.25402 0.25534 0.25567 0.25861 Eigenvalues --- 0.26249 0.26495 0.26832 0.28747 0.28963 Eigenvalues --- 0.29074 0.29435 0.29521 0.29895 0.29945 Eigenvalues --- 0.30766 0.31462 0.31541 0.31567 0.31703 Eigenvalues --- 0.31977 0.32218 0.33160 0.33425 0.33558 Eigenvalues --- 0.34465 0.34714 0.34775 0.34804 0.34809 Eigenvalues --- 0.34812 0.34813 0.34815 0.34819 0.34821 Eigenvalues --- 0.34856 0.34887 0.34991 0.35437 0.35789 Eigenvalues --- 0.35870 0.35939 0.35983 0.36022 0.36031 Eigenvalues --- 0.36057 0.36083 0.36106 0.36115 0.36125 Eigenvalues --- 0.36155 0.36191 0.36329 0.36421 0.36652 Eigenvalues --- 0.37767 0.39459 0.42500 0.43948 0.44185 Eigenvalues --- 0.45053 0.45638 0.45969 0.45970 0.45981 Eigenvalues --- 0.46005 0.46031 0.46047 0.46316 0.47734 Eigenvalues --- 0.48070 0.48977 0.51137 0.51262 0.51318 Eigenvalues --- 0.51430 0.51492 0.52507 0.53368 0.53999 Eigenvalues --- 0.54318 0.54640 0.54974 0.55513 0.56122 Eigenvalues --- 0.56291 0.56891 0.57762 0.58744 0.61420 Eigenvalues --- 0.69940 0.91145 0.91397 0.91651 0.92888 Eigenvalues --- 0.95472 0.97464 0.97812 1.00354 1.38999 Eigenvalues --- 1.73897 3.03795 Eigenvalue 1 is 3.08D-06 Eigenvector: D70 D69 D68 D33 D34 1 -0.28181 -0.26634 -0.26230 0.23336 0.21283 D205 D207 D35 D206 D67 1 -0.18080 -0.18032 0.17993 -0.17796 0.17019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 RFO step: Lambda=-2.37164368D-04. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-03 Rises=F DC= 9.99D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3355877468D-01 NUsed= 7 OKEnD=F EnDIS=F InvSVX: RCond= 6.28D-06 Info= 0 Equed=N FErr= 2.96D-11 BErr= 6.76D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.86158 0.11261 0.05443 0.40304 -0.08256 RFO-DIIS coefs: -1.91055 1.56144 Iteration 1 RMS(Cart)= 0.07817011 RMS(Int)= 0.00053825 Iteration 2 RMS(Cart)= 0.00216763 RMS(Int)= 0.00001556 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00001555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001555 ITry= 1 IFail=0 DXMaxC= 3.44D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75639 -0.00005 0.00120 -0.00104 0.00015 2.75654 R2 1.91161 -0.00003 0.00008 -0.00012 -0.00004 1.91157 R3 2.57518 0.00024 0.00109 -0.00049 0.00060 2.57578 R4 2.89590 -0.00029 0.00077 -0.00068 0.00009 2.89599 R5 2.91721 0.00015 -0.00373 0.00238 -0.00135 2.91586 R6 2.06383 -0.00007 -0.00018 -0.00008 -0.00026 2.06358 R7 2.35234 -0.00022 0.00043 -0.00068 -0.00025 2.35209 R8 2.52974 0.00033 0.00019 0.00011 0.00030 2.53004 R9 3.50080 -0.00022 0.00044 -0.00075 -0.00031 3.50049 R10 2.06689 -0.00002 -0.00008 0.00005 -0.00003 2.06686 R11 2.06584 -0.00001 -0.00036 0.00018 -0.00017 2.06567 R12 4.42219 0.00026 0.00435 -0.00371 0.00064 4.42283 R13 2.76204 0.00000 -0.00320 0.00253 -0.00066 2.76138 R14 1.92294 -0.00020 0.00030 -0.00038 -0.00008 1.92285 R15 2.57093 -0.00001 -0.00069 0.00064 -0.00005 2.57089 R16 2.91756 0.00038 -0.00031 0.00152 0.00121 2.91877 R17 2.91376 0.00014 0.00179 -0.00072 0.00107 2.91483 R18 2.06065 0.00000 -0.00007 0.00006 -0.00001 2.06064 R19 2.32667 0.00027 -0.00041 0.00039 -0.00002 2.32665 R20 2.56423 -0.00013 0.00132 -0.00073 0.00060 2.56483 R21 3.49786 -0.00026 -0.00004 -0.00019 -0.00024 3.49762 R22 2.06902 0.00002 -0.00005 0.00004 -0.00002 2.06901 R23 2.06344 0.00009 0.00012 0.00013 0.00025 2.06369 R24 4.40624 0.00041 0.00280 0.00018 0.00298 4.40922 R25 2.74939 -0.00006 -0.00021 0.00022 0.00000 2.74940 R26 1.91192 0.00001 -0.00001 0.00010 0.00009 1.91201 R27 2.58741 0.00003 0.00086 -0.00040 0.00047 2.58787 R28 2.91167 -0.00020 -0.00048 0.00032 -0.00016 2.91151 R29 2.93595 0.00002 -0.00000 0.00016 0.00016 2.93611 R30 2.06782 0.00006 0.00010 0.00003 0.00014 2.06795 R31 2.33801 -0.00020 0.00008 -0.00020 -0.00011 2.33789 R32 2.54027 -0.00006 -0.00024 0.00012 -0.00012 2.54015 R33 2.82323 0.00011 0.00005 -0.00012 -0.00007 2.82316 R34 2.07330 0.00007 0.00016 -0.00018 -0.00002 2.07328 R35 2.06950 -0.00001 0.00003 0.00004 0.00007 2.06957 R36 2.61765 -0.00022 -0.00047 -0.00013 -0.00060 2.61705 R37 2.59199 0.00021 -0.00018 0.00041 0.00023 2.59223 R38 2.55256 -0.00009 0.00019 -0.00065 -0.00047 2.55209 R39 1.91281 0.00000 0.00016 -0.00033 -0.00016 1.91265 R40 2.61188 0.00016 -0.00056 0.00073 0.00017 2.61205 R41 2.04122 -0.00002 -0.00011 0.00005 -0.00006 2.04116 R42 2.50545 -0.00000 0.00041 -0.00034 0.00007 2.50552 R43 2.04027 0.00000 0.00003 -0.00005 -0.00002 2.04025 R44 4.00927 0.00010 -0.00363 0.00149 -0.00214 4.00713 R45 2.74401 -0.00007 -0.00019 0.00066 0.00047 2.74448 R46 1.92891 0.00007 0.00028 0.00009 0.00036 1.92927 R47 2.58791 0.00018 0.00025 -0.00008 0.00017 2.58808 R48 2.91762 -0.00004 -0.00087 0.00072 -0.00015 2.91747 R49 2.92999 0.00003 -0.00059 0.00069 0.00010 2.93009 R50 2.06938 -0.00002 0.00002 -0.00001 0.00001 2.06939 R51 2.32829 -0.00007 -0.00007 0.00003 -0.00004 2.32825 R52 2.55053 0.00005 0.00010 0.00008 0.00018 2.55071 R53 2.82298 0.00004 -0.00058 0.00048 -0.00010 2.82288 R54 2.07123 -0.00007 0.00015 -0.00010 0.00005 2.07128 R55 2.06637 0.00009 0.00047 -0.00018 0.00029 2.06666 R56 2.61826 -0.00007 -0.00025 0.00036 0.00011 2.61837 R57 2.59121 0.00010 0.00028 -0.00080 -0.00053 2.59069 R58 2.55501 -0.00012 -0.00011 0.00045 0.00034 2.55534 R59 1.91272 -0.00009 -0.00024 0.00010 -0.00014 1.91258 R60 2.61245 0.00010 -0.00008 0.00015 0.00007 2.61252 R61 2.03914 -0.00005 -0.00011 -0.00004 -0.00015 2.03899 R62 2.50676 0.00001 -0.00020 0.00002 -0.00018 2.50658 R63 2.04002 -0.00000 -0.00003 0.00003 0.00000 2.04002 R64 4.01237 0.00013 0.00304 -0.00372 -0.00068 4.01169 R65 2.32939 0.00007 -0.00043 0.00027 -0.00016 2.32923 R66 2.86985 0.00005 0.00015 -0.00010 0.00005 2.86990 R67 2.06738 0.00000 0.00014 -0.00002 0.00012 2.06750 R68 2.06582 0.00001 -0.00002 0.00004 0.00002 2.06584 R69 2.06987 -0.00003 -0.00007 -0.00006 -0.00012 2.06974 R70 1.90884 0.00006 -0.00017 0.00032 0.00015 1.90899 R71 1.91410 -0.00002 0.00003 -0.00004 -0.00001 1.91409 R72 2.33241 0.00001 0.00021 -0.00023 -0.00002 2.33240 R73 2.87369 0.00005 -0.00002 0.00019 0.00017 2.87386 R74 2.06882 0.00001 0.00016 -0.00013 0.00003 2.06885 R75 2.06635 -0.00002 -0.00014 0.00010 -0.00004 2.06631 R76 2.06918 0.00000 -0.00009 0.00011 0.00001 2.06919 R77 1.92332 -0.00013 -0.00019 0.00031 0.00012 1.92344 R78 1.91184 -0.00003 -0.00018 0.00016 -0.00001 1.91182 R79 2.32515 -0.00003 -0.00035 0.00015 -0.00020 2.32495 R80 2.86486 0.00008 0.00012 -0.00004 0.00008 2.86494 R81 2.06597 -0.00001 -0.00018 0.00002 -0.00016 2.06581 R82 2.06579 -0.00002 0.00003 0.00003 0.00005 2.06585 R83 2.07069 0.00000 0.00014 -0.00003 0.00010 2.07079 R84 1.91000 -0.00001 -0.00008 0.00000 -0.00008 1.90992 R85 1.91152 -0.00002 0.00012 -0.00013 -0.00001 1.91150 R86 2.32913 0.00011 0.00014 -0.00010 0.00004 2.32917 R87 2.86911 0.00001 -0.00029 0.00024 -0.00005 2.86907 R88 2.07164 -0.00003 -0.00019 0.00002 -0.00017 2.07147 R89 2.06378 0.00002 -0.00006 0.00003 -0.00003 2.06375 R90 2.06698 0.00002 0.00038 -0.00013 0.00024 2.06722 R91 1.90799 -0.00002 -0.00003 0.00003 -0.00000 1.90799 R92 1.91017 0.00001 -0.00008 0.00009 0.00000 1.91018 A1 2.04548 0.00006 -0.00061 0.00112 0.00052 2.04600 A2 2.14039 0.00001 0.00159 -0.00108 0.00052 2.14091 A3 2.09551 -0.00007 -0.00138 0.00006 -0.00132 2.09419 A4 1.86858 -0.00020 -0.00251 0.00176 -0.00075 1.86784 A5 1.94085 -0.00017 0.00134 -0.00161 -0.00027 1.94058 A6 1.86348 0.00017 -0.00139 0.00102 -0.00037 1.86310 A7 1.94710 0.00062 0.00073 -0.00034 0.00038 1.94749 A8 1.93577 -0.00020 0.00089 -0.00066 0.00024 1.93601 A9 1.90626 -0.00024 0.00082 -0.00011 0.00070 1.90697 A10 2.09612 0.00007 -0.00157 0.00143 -0.00014 2.09597 A11 2.04744 -0.00025 0.00010 -0.00050 -0.00039 2.04704 A12 2.13922 0.00017 0.00135 -0.00095 0.00040 2.13962 A13 1.96375 -0.00031 -0.00135 0.00050 -0.00084 1.96290 A14 1.87009 -0.00038 0.00255 -0.00117 0.00138 1.87147 A15 1.90453 0.00052 -0.00009 -0.00025 -0.00034 1.90419 A16 1.91192 0.00016 0.00029 0.00052 0.00082 1.91273 A17 1.92794 -0.00001 -0.00134 -0.00027 -0.00160 1.92634 A18 1.88308 0.00003 0.00009 0.00065 0.00074 1.88382 A19 1.82402 0.00184 -0.00726 0.00310 -0.00416 1.81986 A20 2.04492 0.00001 0.00032 -0.00010 0.00036 2.04528 A21 2.15066 -0.00006 0.00018 -0.00050 -0.00018 2.15048 A22 2.08753 0.00006 -0.00081 0.00055 -0.00012 2.08741 A23 1.94596 0.00012 0.00201 0.00022 0.00223 1.94819 A24 1.89877 0.00014 -0.00046 -0.00105 -0.00152 1.89726 A25 1.86316 -0.00007 0.00174 -0.00092 0.00083 1.86399 A26 1.98650 -0.00008 -0.00391 0.00297 -0.00094 1.98556 A27 1.84010 -0.00004 0.00151 -0.00111 0.00041 1.84051 A28 1.92499 -0.00008 -0.00053 -0.00034 -0.00087 1.92412 A29 2.11573 -0.00004 0.00267 -0.00194 0.00073 2.11646 A30 2.02194 0.00046 -0.00237 0.00253 0.00015 2.02209 A31 2.14551 -0.00042 -0.00030 -0.00059 -0.00089 2.14463 A32 1.99786 -0.00113 0.00438 -0.00230 0.00208 1.99995 A33 1.87011 0.00027 0.00005 0.00028 0.00033 1.87044 A34 1.91384 0.00033 -0.00205 0.00046 -0.00159 1.91226 A35 1.90399 0.00039 -0.00206 0.00087 -0.00119 1.90279 A36 1.90084 0.00028 -0.00096 0.00082 -0.00013 1.90071 A37 1.87317 -0.00009 0.00045 -0.00003 0.00042 1.87359 A38 1.77710 0.00160 -0.00144 0.00124 -0.00020 1.77689 A39 2.07231 0.00005 -0.00007 0.00024 0.00018 2.07248 A40 2.10428 -0.00007 -0.00047 0.00014 -0.00033 2.10395 A41 2.08141 0.00002 -0.00018 -0.00059 -0.00076 2.08065 A42 1.97006 -0.00011 -0.00118 0.00132 0.00014 1.97021 A43 1.89770 0.00003 -0.00029 0.00028 -0.00000 1.89770 A44 1.90198 0.00002 0.00029 -0.00094 -0.00065 1.90133 A45 1.94480 0.00007 0.00048 -0.00044 0.00004 1.94483 A46 1.83242 0.00003 0.00044 -0.00028 0.00016 1.83258 A47 1.91544 -0.00004 0.00032 -0.00001 0.00031 1.91575 A48 2.09094 -0.00007 0.00029 -0.00052 -0.00024 2.09070 A49 2.03271 -0.00008 -0.00034 0.00016 -0.00018 2.03252 A50 2.15824 0.00014 0.00012 0.00021 0.00033 2.15857 A51 2.00262 0.00037 -0.00046 0.00128 0.00082 2.00345 A52 1.87257 -0.00014 0.00027 -0.00052 -0.00025 1.87232 A53 1.90585 -0.00005 -0.00032 0.00031 -0.00001 1.90584 A54 1.92227 -0.00013 0.00115 -0.00180 -0.00065 1.92162 A55 1.88757 -0.00011 -0.00041 0.00054 0.00014 1.88771 A56 1.86859 0.00004 -0.00023 0.00013 -0.00011 1.86849 A57 2.16304 -0.00024 -0.00057 -0.00107 -0.00165 2.16140 A58 2.29071 0.00024 0.00043 0.00108 0.00151 2.29222 A59 1.82930 0.00001 0.00013 0.00005 0.00018 1.82947 A60 1.89609 0.00002 0.00023 -0.00009 0.00014 1.89622 A61 2.20380 0.00000 -0.00167 0.00106 -0.00061 2.20319 A62 2.18319 -0.00002 0.00144 -0.00096 0.00048 2.18367 A63 1.91806 -0.00002 -0.00009 -0.00025 -0.00034 1.91772 A64 2.24513 -0.00001 -0.00018 -0.00012 -0.00030 2.24483 A65 2.11998 0.00003 0.00027 0.00038 0.00064 2.12062 A66 1.92499 0.00017 -0.00061 0.00066 0.00005 1.92505 A67 2.16472 -0.00012 0.00077 -0.00036 0.00041 2.16513 A68 2.19345 -0.00005 -0.00016 -0.00032 -0.00048 2.19298 A69 1.85629 -0.00017 0.00034 -0.00038 -0.00004 1.85625 A70 2.21737 0.00045 0.00493 0.00285 0.00779 2.22516 A71 2.19152 -0.00025 -0.00508 -0.00188 -0.00697 2.18455 A72 2.06642 -0.00012 0.00020 0.00070 0.00090 2.06731 A73 2.12008 0.00011 0.00028 -0.00069 -0.00041 2.11967 A74 2.06438 0.00001 0.00043 0.00004 0.00047 2.06485 A75 1.99722 0.00004 -0.00004 -0.00036 -0.00040 1.99682 A76 1.95196 0.00002 -0.00038 0.00113 0.00075 1.95271 A77 1.85469 -0.00000 -0.00025 -0.00023 -0.00048 1.85421 A78 1.90027 -0.00007 -0.00005 -0.00058 -0.00063 1.89964 A79 1.84379 -0.00002 -0.00043 0.00033 -0.00010 1.84369 A80 1.91102 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-0.00250 -0.00783 D158 3.10784 0.00006 0.00396 -0.00091 0.00305 3.11089 D159 -3.13344 -0.00007 -0.00627 0.00211 -0.00416 -3.13760 D160 -0.02026 -0.00003 0.00044 0.00094 0.00138 -0.01888 D161 -1.43919 0.00004 0.02221 -0.00220 0.02001 -1.41919 D162 1.66683 0.00007 0.02138 -0.00075 0.02063 1.68746 D163 2.72882 -0.00002 0.02308 -0.00196 0.02112 2.74994 D164 -0.44834 0.00001 0.02225 -0.00051 0.02175 -0.42659 D165 0.68590 0.00004 0.02383 -0.00144 0.02240 0.70830 D166 -2.49126 0.00007 0.02301 0.00001 0.02303 -2.46824 D167 3.11584 0.00007 0.00081 0.00011 0.00092 3.11676 D168 -0.03825 0.00003 -0.00190 0.00013 -0.00177 -0.04002 D169 0.00210 0.00004 0.00148 -0.00100 0.00048 0.00258 D170 3.13120 -0.00000 -0.00123 -0.00099 -0.00222 3.12898 D171 -3.11319 -0.00006 -0.00056 0.00058 0.00002 -3.11316 D172 0.00329 -0.00001 -0.00063 -0.00125 -0.00188 0.00141 D173 -0.00192 -0.00004 -0.00124 0.00185 0.00061 -0.00131 D174 3.11456 0.00002 -0.00132 0.00002 -0.00130 3.11326 D175 -0.00157 -0.00003 -0.00121 -0.00023 -0.00144 -0.00301 D176 3.13692 -0.00005 -0.00080 0.00076 -0.00004 3.13688 D177 -3.13082 0.00001 0.00147 -0.00026 0.00121 -3.12961 D178 0.00766 -0.00000 0.00188 0.00073 0.00261 0.01027 D179 0.00103 0.00002 0.00055 -0.00202 -0.00147 -0.00045 D180 -3.10290 0.00008 0.00811 -0.00680 0.00131 -3.10158 D181 -3.11724 -0.00003 0.00060 -0.00031 0.00029 -3.11695 D182 0.06202 0.00003 0.00817 -0.00509 0.00308 0.06510 D183 0.00034 0.00001 0.00041 0.00136 0.00177 0.00212 D184 3.10370 -0.00003 -0.00773 0.00609 -0.00164 3.10206 D185 -3.13806 0.00002 -0.00001 0.00035 0.00033 -3.13773 D186 -0.03470 -0.00002 -0.00816 0.00507 -0.00308 -0.03778 D187 1.58448 -0.00026 -0.02917 -0.00268 -0.03184 1.55264 D188 -2.36110 0.00029 -0.03850 0.00698 -0.03154 -2.39264 D189 -0.40028 -0.00015 -0.03041 0.00093 -0.02948 -0.42975 D190 -1.51157 -0.00019 -0.01975 -0.00838 -0.02811 -1.53968 D191 0.82603 0.00036 -0.02908 0.00128 -0.02782 0.79822 D192 2.78686 -0.00009 -0.02098 -0.00477 -0.02575 2.76110 D193 -2.24778 0.00004 0.00761 0.00267 0.01028 -2.23750 D194 -0.12220 0.00002 0.00723 0.00237 0.00961 -0.11259 D195 1.99588 0.00002 0.00839 0.00178 0.01017 2.00605 D196 0.89814 0.00001 0.00625 0.00117 0.00742 0.90556 D197 3.02372 -0.00001 0.00587 0.00088 0.00675 3.03046 D198 -1.14139 -0.00001 0.00702 0.00029 0.00731 -1.13407 D199 -2.14067 0.00000 0.00265 -0.00285 -0.00020 -2.14088 D200 -0.01833 -0.00001 0.00242 -0.00284 -0.00042 -0.01875 D201 2.10337 0.00001 0.00319 -0.00327 -0.00007 2.10329 D202 1.00613 -0.00001 0.00224 0.00017 0.00241 1.00854 D203 3.12847 -0.00003 0.00202 0.00017 0.00219 3.13066 D204 -1.03301 -0.00001 0.00279 -0.00025 0.00254 -1.03047 D205 -2.35304 0.00000 -0.01909 0.00334 -0.01575 -2.36879 D206 -0.22407 -0.00003 -0.01867 0.00299 -0.01568 -0.23975 D207 1.88652 -0.00003 -0.01936 0.00245 -0.01691 1.86961 D208 0.79143 0.00006 -0.01760 0.00454 -0.01306 0.77837 D209 2.92040 0.00002 -0.01719 0.00419 -0.01299 2.90741 D210 -1.25219 0.00002 -0.01788 0.00365 -0.01423 -1.26642 D211 -1.86437 0.00001 -0.01450 0.00060 -0.01390 -1.87827 D212 0.24957 0.00001 -0.01253 0.00001 -0.01252 0.23704 D213 2.38089 0.00000 -0.01353 0.00025 -0.01329 2.36760 D214 1.24906 -0.00004 -0.01573 -0.00042 -0.01615 1.23291 D215 -2.92019 -0.00004 -0.01375 -0.00101 -0.01477 -2.93495 D216 -0.78887 -0.00005 -0.01476 -0.00077 -0.01553 -0.80440 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.343584 0.001800 NO RMS Displacement 0.078687 0.001200 NO Predicted change in Energy=-3.688263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:46:58 2025, MaxMem= 4026531840 cpu: 3.0 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.046779 4.822829 -0.715015 2 6 0 1.818989 4.980231 -1.486743 3 6 0 1.475965 6.473839 -1.484205 4 8 0 1.347930 7.082886 -0.406302 5 6 0 0.674082 4.133914 -0.891931 6 16 0 -0.843172 4.149113 -1.954480 7 1 0 3.128859 5.359340 0.138608 8 1 0 2.036421 4.631729 -2.498538 9 1 0 1.044597 3.109301 -0.796308 10 1 0 0.440409 4.502268 0.110361 11 7 0 -0.509096 8.973300 0.921830 12 6 0 -1.497805 8.034016 1.446693 13 6 0 -0.907620 7.156260 2.572238 14 8 0 -1.428545 7.110939 3.686896 15 6 0 -2.085043 7.225882 0.271421 16 16 0 -3.341025 5.957402 0.760458 17 1 0 0.204146 8.598512 0.300391 18 1 0 -2.277655 8.630051 1.921714 19 1 0 -2.549746 7.942674 -0.413415 20 1 0 -1.277104 6.732295 -0.272820 21 7 0 -2.721848 -3.367844 2.169070 22 6 0 -3.133117 -1.995674 1.914527 23 6 0 -3.951512 -1.846254 0.617734 24 8 0 -4.785419 -0.937790 0.518458 25 6 0 -1.869741 -1.091471 1.895872 26 6 0 -2.144035 0.364091 1.700953 27 7 0 -2.741555 1.170772 2.654963 28 6 0 -1.917860 1.193433 0.631968 29 6 0 -2.866805 2.416889 2.149619 30 7 0 -2.376268 2.465507 0.918798 31 1 0 -1.733679 -3.575948 2.231797 32 1 0 -3.807390 -1.672940 2.713727 33 1 0 -1.340288 -1.251819 2.843325 34 1 0 -1.201331 -1.423155 1.094245 35 1 0 -3.027739 0.887622 3.583582 36 1 0 -1.461849 0.958819 -0.318665 37 1 0 -3.299830 3.246755 2.687639 38 7 0 -7.353669 0.117606 -0.499882 39 6 0 -7.695649 0.263235 -1.903830 40 6 0 -8.456918 -0.938800 -2.503067 41 8 0 -8.718873 -0.971035 -3.706523 42 6 0 -6.446288 0.550017 -2.776192 43 6 0 -5.699703 1.782961 -2.383882 44 7 0 -6.053506 3.069307 -2.758012 45 6 0 -4.593238 1.942648 -1.590352 46 6 0 -5.178931 3.937730 -2.201696 47 7 0 -4.276624 3.284027 -1.482034 48 1 0 -6.478729 -0.349784 -0.258394 49 1 0 -8.387001 1.110321 -1.964335 50 1 0 -5.759483 -0.300872 -2.700940 51 1 0 -6.775681 0.599984 -3.817841 52 1 0 -6.826825 3.325619 -3.358523 53 1 0 -4.027231 1.179855 -1.078502 54 1 0 -5.226537 5.007449 -2.338902 55 30 0 -2.616711 4.085096 -0.428629 56 6 0 4.024033 3.937411 -1.059823 57 8 0 3.950464 3.229248 -2.065974 58 6 0 5.214575 3.877672 -0.118838 59 1 0 6.132065 3.994332 -0.703303 60 1 0 5.190778 4.638460 0.665836 61 1 0 5.246733 2.888364 0.350022 62 7 0 1.365981 7.080367 -2.672700 63 1 0 1.431043 6.569482 -3.541754 64 1 0 1.114718 8.060761 -2.713313 65 6 0 -0.502849 10.298339 1.230160 66 8 0 -1.326553 10.822696 1.985103 67 6 0 0.597238 11.111144 0.565380 68 1 0 1.193673 11.602103 1.341130 69 1 0 1.259485 10.513937 -0.067387 70 1 0 0.139313 11.898428 -0.042441 71 7 0 0.203707 6.447341 2.248953 72 1 0 0.694552 6.570098 1.365776 73 1 0 0.663281 5.924845 2.983331 74 6 0 -3.629446 -4.297616 2.601697 75 8 0 -4.831314 -4.039410 2.651744 76 6 0 -3.059178 -5.640390 3.014244 77 1 0 -3.682589 -6.435565 2.596990 78 1 0 -2.023943 -5.786612 2.694884 79 1 0 -3.102431 -5.722515 4.106121 80 7 0 -3.655560 -2.698530 -0.378700 81 1 0 -3.029450 -3.477916 -0.230256 82 1 0 -4.170755 -2.649923 -1.247833 83 6 0 -7.990122 0.845796 0.469829 84 8 0 -8.963526 1.563075 0.230735 85 6 0 -7.439031 0.677414 1.874469 86 1 0 -8.148772 0.088053 2.466518 87 1 0 -6.465247 0.183342 1.891711 88 1 0 -7.362656 1.663386 2.342129 89 7 0 -8.811609 -1.908290 -1.633483 90 1 0 -8.579531 -1.840617 -0.653187 91 1 0 -9.335570 -2.706730 -1.964724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0680819 0.0273389 0.0240126 Leave Link 202 at Sun Jan 5 01:46:58 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7589.8176595335 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6781 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.41D-10 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 432 GePol: Fraction of low-weight points (<1% of avg) = 6.37% GePol: Cavity surface area = 863.854 Ang**2 GePol: Cavity volume = 973.575 Ang**3 Leave Link 301 at Sun Jan 5 01:46:59 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27124 LenP2D= 83194. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:47:00 2025, MaxMem= 4026531840 cpu: 22.0 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:47:00 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.010586 0.012920 -0.020287 Rot= 1.000000 0.000077 -0.000227 -0.000475 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39302125313 Leave Link 401 at Sun Jan 5 01:47:02 2025, MaxMem= 4026531840 cpu: 67.5 elap: 2.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137945883. Iteration 1 A*A^-1 deviation from unit magnitude is 1.41D-14 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 5.80D-15 for 5256 822. Iteration 1 A^-1*A deviation from unit magnitude is 1.43D-14 for 831. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-12 for 6766 6764. E= -3298.67573163968 DIIS: error= 1.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.67573163968 IErMin= 1 ErrMin= 1.81D-03 ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-03 BMatP= 7.33D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.757 Goal= None Shift= 0.000 GapD= 0.757 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.75D-04 MaxDP=1.08D-02 OVMax= 1.54D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.75D-04 CP: 1.00D+00 E= -3298.68946634452 Delta-E= -0.013734704840 Rises=F Damp=F DIIS: error= 2.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68946634452 IErMin= 2 ErrMin= 2.21D-04 ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-05 BMatP= 7.33D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 Coeff-Com: -0.728D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.726D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=1.25D-03 DE=-1.37D-02 OVMax= 3.59D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.18D-05 CP: 1.00D+00 1.09D+00 E= -3298.68961824108 Delta-E= -0.000151896564 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68961824108 IErMin= 3 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 8.93D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: -0.360D-01 0.474D+00 0.562D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.359D-01 0.473D+00 0.563D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=9.33D-04 DE=-1.52D-04 OVMax= 1.70D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.16D-06 CP: 1.00D+00 1.10D+00 6.93D-01 E= -3298.68964151538 Delta-E= -0.000023274293 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68964151538 IErMin= 4 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 3.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.112D-01 0.134D+00 0.377D+00 0.500D+00 Coeff-En: 0.000D+00 0.000D+00 0.266D+00 0.734D+00 Coeff: -0.112D-01 0.134D+00 0.377D+00 0.500D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=4.22D-04 DE=-2.33D-05 OVMax= 7.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.28D-06 CP: 1.00D+00 1.11D+00 7.66D-01 6.78D-01 E= -3298.68965282294 Delta-E= -0.000011307566 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68965282294 IErMin= 5 ErrMin= 2.05D-05 ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-07 BMatP= 1.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-02 0.123D-01 0.124D+00 0.243D+00 0.622D+00 Coeff: -0.162D-02 0.123D-01 0.124D+00 0.243D+00 0.622D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=1.79D-04 DE=-1.13D-05 OVMax= 1.63D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.11D+00 7.92D-01 7.19D-01 7.52D-01 E= -3298.68965338858 Delta-E= -0.000000565633 Rises=F Damp=F DIIS: error= 9.45D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68965338858 IErMin= 6 ErrMin= 9.45D-06 ErrMax= 9.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 6.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.806D-03-0.146D-01 0.107D-01 0.591D-01 0.349D+00 0.595D+00 Coeff: 0.806D-03-0.146D-01 0.107D-01 0.591D-01 0.349D+00 0.595D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.98D-07 MaxDP=3.44D-05 DE=-5.66D-07 OVMax= 5.78D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.99D-07 CP: 1.00D+00 1.11D+00 7.98D-01 7.30D-01 8.01D-01 CP: 6.86D-01 E= -3298.68965350717 Delta-E= -0.000000118589 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68965350717 IErMin= 7 ErrMin= 1.69D-06 ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-09 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-03-0.788D-02-0.207D-02 0.147D-01 0.134D+00 0.295D+00 Coeff-Com: 0.566D+00 Coeff: 0.489D-03-0.788D-02-0.207D-02 0.147D-01 0.134D+00 0.295D+00 Coeff: 0.566D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=1.94D-05 DE=-1.19D-07 OVMax= 1.78D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.11D+00 7.98D-01 7.35D-01 8.18D-01 CP: 7.00D-01 8.12D-01 E= -3298.68965351403 Delta-E= -0.000000006867 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68965351403 IErMin= 8 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 7.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-03-0.199D-02-0.282D-02-0.128D-02 0.186D-01 0.701D-01 Coeff-Com: 0.313D+00 0.604D+00 Coeff: 0.142D-03-0.199D-02-0.282D-02-0.128D-02 0.186D-01 0.701D-01 Coeff: 0.313D+00 0.604D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.29D-08 MaxDP=5.39D-06 DE=-6.87D-09 OVMax= 8.53D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.26D-08 CP: 1.00D+00 1.11D+00 7.98D-01 7.36D-01 8.22D-01 CP: 7.19D-01 8.88D-01 7.49D-01 E= -3298.68965351469 Delta-E= -0.000000000662 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68965351469 IErMin= 9 ErrMin= 5.60D-07 ErrMax= 5.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-04-0.653D-04-0.150D-02-0.309D-02-0.878D-02-0.699D-03 Coeff-Com: 0.111D+00 0.378D+00 0.526D+00 Coeff: 0.171D-04-0.653D-04-0.150D-02-0.309D-02-0.878D-02-0.699D-03 Coeff: 0.111D+00 0.378D+00 0.526D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=2.25D-06 DE=-6.62D-10 OVMax= 2.47D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 1.00D+00 1.11D+00 7.98D-01 7.36D-01 8.22D-01 CP: 7.26D-01 9.06D-01 8.07D-01 6.73D-01 E= -3298.68965351531 Delta-E= -0.000000000611 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68965351531 IErMin=10 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 2.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04 0.234D-03-0.408D-03-0.144D-02-0.702D-02-0.980D-02 Coeff-Com: 0.141D-01 0.109D+00 0.264D+00 0.631D+00 Coeff: -0.101D-04 0.234D-03-0.408D-03-0.144D-02-0.702D-02-0.980D-02 Coeff: 0.141D-01 0.109D+00 0.264D+00 0.631D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.82D-09 MaxDP=7.57D-07 DE=-6.11D-10 OVMax= 8.84D-07 Error on total polarization charges = 0.01322 SCF Done: E(RB3LYP) = -3298.68965352 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0283 KE= 3.207786185420D+03 PE=-2.294830176268D+04 EE= 8.852008264212D+03 Leave Link 502 at Sun Jan 5 01:48:18 2025, MaxMem= 4026531840 cpu: 1699.6 elap: 75.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:48:18 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 27124 LenP2D= 83194. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 311 Leave Link 701 at Sun Jan 5 01:48:21 2025, MaxMem= 4026531840 cpu: 71.3 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:48:21 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:48:34 2025, MaxMem= 4026531840 cpu: 306.1 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.89814089D+00-8.89431777D+00-7.05812101D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000095823 0.000067381 -0.000034521 2 6 0.000023167 0.000092493 -0.000017747 3 6 0.000165876 -0.000133057 0.000012502 4 8 0.000201162 -0.000099937 -0.000055108 5 6 -0.000143585 -0.000057179 0.000001823 6 16 -0.000114835 0.000110685 0.000103352 7 1 0.000048349 -0.000028588 -0.000022461 8 1 -0.000008443 -0.000033108 0.000020618 9 1 -0.000001797 0.000011018 -0.000025311 10 1 0.000017150 -0.000063060 -0.000019050 11 7 0.000242580 0.000155330 0.000192026 12 6 -0.000207798 -0.000293502 -0.000042755 13 6 -0.000052057 -0.000081382 -0.000471751 14 8 -0.000071251 0.000107887 0.000126744 15 6 0.000023041 0.000178563 0.000172650 16 16 0.000068220 -0.000094504 0.000006522 17 1 -0.000117433 0.000027828 0.000086774 18 1 0.000084185 -0.000018248 0.000068797 19 1 0.000002603 0.000000613 0.000001901 20 1 0.000009156 -0.000007861 -0.000092190 21 7 -0.000069500 -0.000002641 -0.000034074 22 6 -0.000028770 -0.000054273 0.000035549 23 6 0.000094286 0.000034067 -0.000043747 24 8 0.000265143 -0.000097259 0.000095023 25 6 0.000026938 0.000017710 -0.000080613 26 6 -0.000004259 0.000017848 0.000009350 27 7 -0.000049937 -0.000104398 0.000032077 28 6 0.000024468 -0.000008668 0.000043890 29 6 0.000196923 0.000075921 0.000011543 30 7 -0.000159310 0.000078855 0.000018381 31 1 -0.000021549 -0.000006681 0.000014409 32 1 0.000009008 0.000045512 0.000014261 33 1 0.000059709 -0.000002558 0.000015533 34 1 -0.000044700 -0.000017684 -0.000022086 35 1 -0.000091241 0.000000829 -0.000009929 36 1 -0.000009213 0.000009570 -0.000013088 37 1 -0.000017763 -0.000010660 0.000007332 38 7 0.000033499 0.000294480 -0.000241762 39 6 -0.000002250 -0.000065478 0.000175955 40 6 -0.000035265 0.000002273 -0.000037492 41 8 -0.000016262 -0.000001991 0.000036085 42 6 0.000023374 0.000073902 0.000032632 43 6 0.000015524 -0.000009619 0.000025243 44 7 0.000019850 0.000031831 -0.000075597 45 6 -0.000068049 -0.000004206 0.000113486 46 6 -0.000090900 -0.000081004 0.000067575 47 7 0.000234613 -0.000015316 -0.000085365 48 1 -0.000050389 -0.000094966 0.000017017 49 1 -0.000001483 -0.000027214 -0.000060167 50 1 0.000004556 0.000020970 -0.000016055 51 1 -0.000063234 0.000011981 -0.000004305 52 1 -0.000014868 0.000029208 0.000041942 53 1 0.000001149 0.000002280 -0.000032314 54 1 0.000011353 -0.000000261 -0.000027570 55 30 0.000136814 -0.000163111 0.000036724 56 6 0.000101880 0.000096240 0.000003757 57 8 -0.000027932 -0.000069794 -0.000037563 58 6 0.000038404 -0.000095128 0.000003234 59 1 -0.000005783 0.000015182 0.000008123 60 1 -0.000021727 -0.000010291 -0.000013262 61 1 0.000009077 0.000004526 -0.000014127 62 7 -0.000125450 0.000030891 -0.000205323 63 1 0.000043465 0.000015190 0.000012901 64 1 -0.000005682 -0.000021104 -0.000014201 65 6 -0.000176044 -0.000063711 -0.000263688 66 8 0.000021562 0.000071287 0.000099980 67 6 0.000012973 0.000035989 0.000112357 68 1 0.000034232 0.000015272 -0.000009659 69 1 0.000018870 0.000010255 0.000030815 70 1 -0.000009953 -0.000028932 0.000010900 71 7 0.000092870 0.000167156 0.000133838 72 1 -0.000163205 0.000038326 0.000066416 73 1 -0.000063140 -0.000027993 0.000030947 74 6 0.000105548 0.000024596 0.000029057 75 8 -0.000025508 0.000020655 -0.000011025 76 6 -0.000026226 -0.000032544 -0.000028017 77 1 0.000013358 0.000004337 -0.000018571 78 1 -0.000013007 -0.000013041 -0.000015641 79 1 -0.000003149 -0.000020918 -0.000011821 80 7 -0.000041983 0.000029244 0.000021715 81 1 0.000017532 -0.000004866 -0.000013736 82 1 -0.000003557 -0.000023470 -0.000024731 83 6 -0.000115064 -0.000329517 -0.000016176 84 8 -0.000070579 0.000183599 0.000048965 85 6 0.000047466 0.000130109 0.000008981 86 1 -0.000016412 0.000011485 -0.000020634 87 1 -0.000041792 -0.000004240 0.000016079 88 1 0.000010778 0.000002966 0.000031969 89 7 0.000000617 0.000039260 -0.000016046 90 1 -0.000001844 -0.000021047 -0.000011349 91 1 -0.000001321 -0.000000592 0.000002876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471751 RMS 0.000085088 Leave Link 716 at Sun Jan 5 01:48:34 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 0.003199175 RMS 0.000298152 Search for a local minimum. Step number 101 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29815D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 87 86 89 90 92 91 93 85 94 95 96 97 98 99 100 101 DE= -2.11D-05 DEPred=-3.69D-05 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 8.4090D-02 5.5162D-01 Trust test= 5.72D-01 RLast= 1.84D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 1 -1 0 0 0 -1 -1 0 0 0 0 0 1 1 1 1 ITU= -1 -1 1 1 1 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 ITU= 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 1 Eigenvalues --- 0.00000 0.00052 0.00095 0.00175 0.00269 Eigenvalues --- 0.00295 0.00333 0.00368 0.00435 0.00455 Eigenvalues --- 0.00530 0.00561 0.00567 0.00594 0.00656 Eigenvalues --- 0.00667 0.00787 0.00812 0.00933 0.00982 Eigenvalues --- 0.01032 0.01146 0.01275 0.01327 0.01404 Eigenvalues --- 0.01472 0.01488 0.01489 0.01615 0.01662 Eigenvalues --- 0.01769 0.01804 0.01910 0.01995 0.02063 Eigenvalues --- 0.02083 0.02130 0.02176 0.02195 0.02218 Eigenvalues --- 0.02262 0.02325 0.02369 0.02374 0.02430 Eigenvalues --- 0.02461 0.02488 0.02516 0.02520 0.02551 Eigenvalues --- 0.02732 0.02942 0.03135 0.03197 0.03256 Eigenvalues --- 0.03392 0.03707 0.03788 0.03863 0.04019 Eigenvalues --- 0.04175 0.04262 0.04390 0.04702 0.04784 Eigenvalues --- 0.04875 0.04959 0.05171 0.05360 0.05391 Eigenvalues --- 0.05491 0.05608 0.05708 0.05993 0.06053 Eigenvalues --- 0.06216 0.06420 0.06443 0.06596 0.06706 Eigenvalues --- 0.06829 0.06943 0.06977 0.07046 0.07418 Eigenvalues --- 0.07535 0.07563 0.07581 0.07709 0.07816 Eigenvalues --- 0.08387 0.09548 0.09667 0.09762 0.10326 Eigenvalues --- 0.10971 0.11531 0.11699 0.11846 0.12421 Eigenvalues --- 0.12951 0.13109 0.13718 0.14376 0.14402 Eigenvalues --- 0.14744 0.15093 0.15240 0.15436 0.15678 Eigenvalues --- 0.15810 0.15841 0.15907 0.15925 0.15955 Eigenvalues --- 0.15972 0.15977 0.15985 0.15992 0.15996 Eigenvalues --- 0.15997 0.16003 0.16006 0.16010 0.16016 Eigenvalues --- 0.16026 0.16039 0.16058 0.16079 0.16089 Eigenvalues --- 0.16108 0.16150 0.16224 0.16378 0.16622 Eigenvalues --- 0.16779 0.16969 0.17586 0.17999 0.18264 Eigenvalues --- 0.18710 0.18871 0.19917 0.20100 0.20904 Eigenvalues --- 0.21402 0.21807 0.21986 0.22213 0.22390 Eigenvalues --- 0.22905 0.23017 0.23253 0.23327 0.23661 Eigenvalues --- 0.23830 0.24030 0.24091 0.24491 0.24909 Eigenvalues --- 0.24954 0.24992 0.25072 0.25185 0.25224 Eigenvalues --- 0.25253 0.25428 0.25491 0.25702 0.25871 Eigenvalues --- 0.26049 0.26539 0.26967 0.28790 0.28942 Eigenvalues --- 0.28991 0.29497 0.29531 0.29831 0.29953 Eigenvalues --- 0.30703 0.31482 0.31535 0.31564 0.31730 Eigenvalues --- 0.31999 0.32218 0.33359 0.33407 0.33568 Eigenvalues --- 0.34682 0.34716 0.34797 0.34804 0.34810 Eigenvalues --- 0.34811 0.34813 0.34815 0.34819 0.34821 Eigenvalues --- 0.34862 0.34880 0.35363 0.35630 0.35834 Eigenvalues --- 0.35867 0.35952 0.35968 0.36017 0.36034 Eigenvalues --- 0.36067 0.36098 0.36107 0.36111 0.36136 Eigenvalues --- 0.36184 0.36284 0.36428 0.36521 0.36747 Eigenvalues --- 0.38200 0.39640 0.42924 0.44166 0.44719 Eigenvalues --- 0.45148 0.45868 0.45968 0.45973 0.45978 Eigenvalues --- 0.46016 0.46035 0.46083 0.46401 0.47875 Eigenvalues --- 0.48157 0.49973 0.51178 0.51282 0.51334 Eigenvalues --- 0.51445 0.51496 0.52637 0.53300 0.54060 Eigenvalues --- 0.54365 0.54862 0.54987 0.55820 0.56260 Eigenvalues --- 0.56373 0.57085 0.57835 0.58761 0.62350 Eigenvalues --- 0.71270 0.91207 0.91437 0.91614 0.92791 Eigenvalues --- 0.95506 0.97397 0.97836 1.00302 1.39731 Eigenvalues --- 1.66305 3.91704 Eigenvalue 1 is 2.42D-06 Eigenvector: D70 D69 D207 D205 D206 1 -0.25941 -0.23682 -0.20123 -0.20031 -0.19887 D68 D67 D66 D210 D208 1 -0.18994 0.18819 0.17776 -0.16565 -0.16473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.36087313D-04. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-03 Rises=F DC= -2.11D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2723869728D-01 NUsed= 8 OKEnD=T EnDIS=F InvSVX: RCond= 6.18D-06 Info= 0 Equed=N FErr= 6.18D-11 BErr= 1.06D-16 DidBck=F Rises=F RFO-DIIS coefs: 0.83594 0.51500 -0.41895 -0.00979 -0.09195 RFO-DIIS coefs: 0.04665 -1.82637 1.94946 Iteration 1 RMS(Cart)= 0.04240081 RMS(Int)= 0.00018131 Iteration 2 RMS(Cart)= 0.00059325 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000478 ITry= 1 IFail=0 DXMaxC= 2.21D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75654 0.00000 0.00019 -0.00011 0.00008 2.75663 R2 1.91157 -0.00003 0.00001 -0.00003 -0.00002 1.91155 R3 2.57578 0.00010 -0.00011 0.00008 -0.00003 2.57575 R4 2.89599 -0.00027 0.00028 -0.00036 -0.00008 2.89591 R5 2.91586 0.00029 -0.00009 0.00022 0.00013 2.91598 R6 2.06358 -0.00001 0.00021 -0.00010 0.00011 2.06368 R7 2.35209 -0.00012 0.00045 -0.00012 0.00033 2.35242 R8 2.53004 0.00020 -0.00021 0.00043 0.00023 2.53027 R9 3.50049 -0.00002 0.00050 -0.00036 0.00013 3.50062 R10 2.06686 -0.00001 0.00001 -0.00003 -0.00002 2.06684 R11 2.06567 -0.00004 -0.00009 0.00007 -0.00001 2.06566 R12 4.42283 0.00024 -0.00072 -0.00018 -0.00090 4.42193 R13 2.76138 0.00007 -0.00016 0.00052 0.00036 2.76174 R14 1.92285 -0.00015 0.00014 -0.00022 -0.00008 1.92278 R15 2.57089 0.00004 -0.00010 0.00009 -0.00002 2.57087 R16 2.91877 -0.00032 -0.00079 -0.00069 -0.00148 2.91729 R17 2.91483 0.00001 -0.00034 -0.00085 -0.00119 2.91364 R18 2.06064 -0.00004 -0.00007 0.00003 -0.00004 2.06060 R19 2.32665 0.00014 0.00003 0.00015 0.00019 2.32684 R20 2.56483 -0.00027 -0.00053 0.00011 -0.00043 2.56440 R21 3.49762 -0.00008 0.00048 -0.00031 0.00018 3.49780 R22 2.06901 0.00000 0.00006 0.00003 0.00009 2.06910 R23 2.06369 0.00006 -0.00018 0.00021 0.00004 2.06373 R24 4.40922 0.00037 -0.00171 0.00063 -0.00107 4.40815 R25 2.74940 -0.00001 -0.00003 -0.00006 -0.00008 2.74931 R26 1.91201 -0.00002 -0.00010 0.00001 -0.00008 1.91192 R27 2.58787 -0.00004 -0.00024 0.00005 -0.00019 2.58768 R28 2.91151 -0.00023 -0.00011 0.00010 -0.00001 2.91150 R29 2.93611 -0.00018 -0.00013 0.00014 0.00000 2.93611 R30 2.06795 0.00002 -0.00005 0.00005 0.00000 2.06795 R31 2.33789 -0.00026 0.00003 0.00000 0.00004 2.33793 R32 2.54015 0.00000 0.00008 0.00004 0.00012 2.54027 R33 2.82316 0.00014 0.00012 -0.00005 0.00007 2.82323 R34 2.07328 0.00005 0.00008 0.00003 0.00011 2.07339 R35 2.06957 -0.00001 -0.00009 0.00001 -0.00008 2.06949 R36 2.61705 0.00009 0.00029 -0.00012 0.00018 2.61723 R37 2.59223 -0.00007 -0.00015 0.00002 -0.00013 2.59209 R38 2.55209 0.00020 0.00037 -0.00004 0.00033 2.55242 R39 1.91265 0.00002 0.00019 -0.00008 0.00011 1.91276 R40 2.61205 0.00003 -0.00031 0.00008 -0.00023 2.61182 R41 2.04116 0.00000 0.00001 0.00000 0.00002 2.04118 R42 2.50552 0.00002 0.00009 -0.00006 0.00003 2.50555 R43 2.04025 0.00000 -0.00000 0.00002 0.00002 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D211 -1.87827 -0.00005 0.00288 -0.00023 0.00265 -1.87562 D212 0.23704 -0.00007 0.00257 -0.00037 0.00220 0.23924 D213 2.36760 -0.00003 0.00282 -0.00020 0.00262 2.37022 D214 1.23291 0.00003 0.00559 -0.00187 0.00371 1.23662 D215 -2.93495 0.00001 0.00527 -0.00201 0.00326 -2.93169 D216 -0.80440 0.00004 0.00552 -0.00184 0.00368 -0.80072 Item Value Threshold Converged? Maximum Force 0.003199 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.220595 0.001800 NO RMS Displacement 0.042372 0.001200 NO Predicted change in Energy=-1.363508D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:48:34 2025, MaxMem= 4026531840 cpu: 3.0 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.067415 4.840716 -0.699534 2 6 0 1.835774 4.984117 -1.467931 3 6 0 1.482782 6.475341 -1.475152 4 8 0 1.357145 7.092036 -0.401121 5 6 0 0.698562 4.134376 -0.863152 6 16 0 -0.821234 4.126349 -1.922264 7 1 0 3.149811 5.385921 0.148520 8 1 0 2.051940 4.629372 -2.477886 9 1 0 1.077631 3.113681 -0.759611 10 1 0 0.464579 4.509169 0.136670 11 7 0 -0.523136 8.990718 0.890867 12 6 0 -1.499526 8.049401 1.435314 13 6 0 -0.896069 7.203628 2.577117 14 8 0 -1.412185 7.177914 3.694741 15 6 0 -2.077575 7.209387 0.278818 16 16 0 -3.311030 5.931438 0.799841 17 1 0 0.196771 8.611949 0.279678 18 1 0 -2.286105 8.645018 1.899591 19 1 0 -2.556230 7.905015 -0.418203 20 1 0 -1.264391 6.717754 -0.259385 21 7 0 -2.738312 -3.406022 2.147030 22 6 0 -3.139739 -2.028425 1.906747 23 6 0 -3.956698 -1.860715 0.611293 24 8 0 -4.786571 -0.947549 0.521579 25 6 0 -1.870248 -1.132682 1.897161 26 6 0 -2.136059 0.326280 1.716111 27 7 0 -2.730648 1.128065 2.676198 28 6 0 -1.905000 1.163151 0.654151 29 6 0 -2.849067 2.379032 2.180825 30 7 0 -2.358010 2.434847 0.950499 31 1 0 -1.751739 -3.621795 2.208246 32 1 0 -3.811824 -1.708622 2.708964 33 1 0 -1.341365 -1.305929 2.842728 34 1 0 -1.204405 -1.460491 1.091870 35 1 0 -3.020379 0.838568 3.601818 36 1 0 -1.449875 0.934102 -0.298273 37 1 0 -3.279270 3.206292 2.725103 38 7 0 -7.360807 0.131056 -0.487642 39 6 0 -7.699211 0.286408 -1.891171 40 6 0 -8.475229 -0.903043 -2.496481 41 8 0 -8.737964 -0.925321 -3.699985 42 6 0 -6.445033 0.560951 -2.760546 43 6 0 -5.685100 1.783920 -2.362888 44 7 0 -6.020329 3.073872 -2.741309 45 6 0 -4.582578 1.930923 -1.561116 46 6 0 -5.139424 3.932087 -2.179629 47 7 0 -4.250052 3.268470 -1.452898 48 1 0 -6.491808 -0.347708 -0.247391 49 1 0 -8.379542 1.142456 -1.949534 50 1 0 -5.768668 -0.298398 -2.687534 51 1 0 -6.772521 0.618853 -3.802417 52 1 0 -6.786738 3.338763 -3.346925 53 1 0 -4.029227 1.161822 -1.044813 54 1 0 -5.172711 5.002064 -2.318966 55 30 0 -2.590091 4.060165 -0.391809 56 6 0 4.048606 3.958312 -1.040813 57 8 0 3.974969 3.241186 -2.040655 58 6 0 5.242517 3.911482 -0.103277 59 1 0 6.157510 4.029785 -0.691295 60 1 0 5.216912 4.676795 0.676911 61 1 0 5.281830 2.925215 0.371397 62 7 0 1.359558 7.071161 -2.667892 63 1 0 1.423530 6.553672 -3.533066 64 1 0 1.099667 8.049011 -2.714773 65 6 0 -0.545239 10.324652 1.157216 66 8 0 -1.383226 10.855848 1.891405 67 6 0 0.543394 11.138087 0.474647 68 1 0 1.125604 11.663664 1.238460 69 1 0 1.220893 10.535064 -0.136076 70 1 0 0.074112 11.897643 -0.159175 71 7 0 0.223217 6.502417 2.265640 72 1 0 0.706686 6.608016 1.376336 73 1 0 0.689452 5.997597 3.008094 74 6 0 -3.653601 -4.334827 2.564964 75 8 0 -4.853709 -4.068343 2.615292 76 6 0 -3.095383 -5.688171 2.959237 77 1 0 -3.717326 -6.471727 2.518360 78 1 0 -2.056830 -5.834432 2.650989 79 1 0 -3.154322 -5.791179 4.048569 80 7 0 -3.663971 -2.703156 -0.394497 81 1 0 -3.040858 -3.486582 -0.254867 82 1 0 -4.178539 -2.642697 -1.263272 83 6 0 -7.990251 0.861651 0.484889 84 8 0 -8.954595 1.591912 0.248253 85 6 0 -7.442795 0.680250 1.889347 86 1 0 -8.158715 0.093687 2.476757 87 1 0 -6.473627 0.177151 1.905224 88 1 0 -7.358380 1.662667 2.363012 89 7 0 -8.840883 -1.873159 -1.632226 90 1 0 -8.608739 -1.813297 -0.651449 91 1 0 -9.375148 -2.662989 -1.967608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0680883 0.0272889 0.0239116 Leave Link 202 at Sun Jan 5 01:48:34 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7585.0415137084 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6765 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.39D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 423 GePol: Fraction of low-weight points (<1% of avg) = 6.25% GePol: Cavity surface area = 864.633 Ang**2 GePol: Cavity volume = 973.929 Ang**3 Leave Link 301 at Sun Jan 5 01:48:34 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27077 LenP2D= 83072. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:48:35 2025, MaxMem= 4026531840 cpu: 21.7 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:48:35 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.005921 -0.004446 0.012955 Rot= 1.000000 0.000064 0.000152 0.000178 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39314996906 Leave Link 401 at Sun Jan 5 01:48:38 2025, MaxMem= 4026531840 cpu: 67.6 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137295675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 6753. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 6761 6648. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 6753. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 5973 4426. E= -3298.68575532548 DIIS: error= 9.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68575532548 IErMin= 1 ErrMin= 9.09D-04 ErrMax= 9.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-03 BMatP= 2.08D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 RMSDP=9.25D-05 MaxDP=7.21D-03 OVMax= 8.84D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.25D-05 CP: 1.00D+00 E= -3298.68961407779 Delta-E= -0.003858752312 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68961407779 IErMin= 2 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-05 BMatP= 2.08D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.727D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.726D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=8.45D-04 DE=-3.86D-03 OVMax= 1.97D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 1.09D+00 E= -3298.68965497355 Delta-E= -0.000040895762 Rises=F Damp=F DIIS: error= 9.55D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68965497355 IErMin= 3 ErrMin= 9.55D-05 ErrMax= 9.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 2.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-01 0.489D+00 0.548D+00 Coeff: -0.370D-01 0.489D+00 0.548D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.85D-06 MaxDP=5.79D-04 DE=-4.09D-05 OVMax= 6.91D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.55D-06 CP: 1.00D+00 1.10D+00 6.93D-01 E= -3298.68966271381 Delta-E= -0.000007740262 Rises=F Damp=F DIIS: error= 6.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68966271381 IErMin= 4 ErrMin= 6.03D-05 ErrMax= 6.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.131D+00 0.352D+00 0.527D+00 Coeff: -0.108D-01 0.131D+00 0.352D+00 0.527D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=2.40D-04 DE=-7.74D-06 OVMax= 3.44D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.11D+00 7.58D-01 7.12D-01 E= -3298.68966535628 Delta-E= -0.000002642470 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68966535628 IErMin= 5 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 3.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-02 0.158D-01 0.126D+00 0.270D+00 0.590D+00 Coeff: -0.183D-02 0.158D-01 0.126D+00 0.270D+00 0.590D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.48D-07 MaxDP=6.56D-05 DE=-2.64D-06 OVMax= 9.73D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.22D-07 CP: 1.00D+00 1.11D+00 7.81D-01 7.60D-01 7.49D-01 E= -3298.68966552165 Delta-E= -0.000000165363 Rises=F Damp=F DIIS: error= 5.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68966552165 IErMin= 6 ErrMin= 5.65D-06 ErrMax= 5.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-08 BMatP= 2.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.815D-03-0.148D-01 0.112D-01 0.632D-01 0.342D+00 0.598D+00 Coeff: 0.815D-03-0.148D-01 0.112D-01 0.632D-01 0.342D+00 0.598D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=2.35D-05 DE=-1.65D-07 OVMax= 3.69D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.11D+00 7.89D-01 7.69D-01 7.95D-01 CP: 6.91D-01 E= -3298.68966555729 Delta-E= -0.000000035639 Rises=F Damp=F DIIS: error= 9.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68966555729 IErMin= 7 ErrMin= 9.80D-07 ErrMax= 9.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 4.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.459D-03-0.738D-02-0.193D-02 0.132D-01 0.119D+00 0.267D+00 Coeff-Com: 0.610D+00 Coeff: 0.459D-03-0.738D-02-0.193D-02 0.132D-01 0.119D+00 0.267D+00 Coeff: 0.610D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.90D-08 MaxDP=9.30D-06 DE=-3.56D-08 OVMax= 1.02D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.21D-08 CP: 1.00D+00 1.11D+00 7.89D-01 7.75D-01 8.13D-01 CP: 7.06D-01 8.43D-01 E= -3298.68966555867 Delta-E= -0.000000001390 Rises=F Damp=F DIIS: error= 7.36D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68966555867 IErMin= 8 ErrMin= 7.36D-07 ErrMax= 7.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03-0.188D-02-0.278D-02-0.226D-02 0.148D-01 0.606D-01 Coeff-Com: 0.345D+00 0.587D+00 Coeff: 0.135D-03-0.188D-02-0.278D-02-0.226D-02 0.148D-01 0.606D-01 Coeff: 0.345D+00 0.587D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=3.85D-06 DE=-1.39D-09 OVMax= 5.95D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 1.11D+00 7.89D-01 7.75D-01 8.18D-01 CP: 7.24D-01 9.18D-01 7.28D-01 E= -3298.68966555852 Delta-E= 0.000000000153 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3298.68966555867 IErMin= 9 ErrMin= 3.64D-07 ErrMax= 3.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-11 BMatP= 3.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-04-0.390D-04-0.148D-02-0.355D-02-0.928D-02-0.307D-02 Coeff-Com: 0.122D+00 0.369D+00 0.526D+00 Coeff: 0.151D-04-0.390D-04-0.148D-02-0.355D-02-0.928D-02-0.307D-02 Coeff: 0.122D+00 0.369D+00 0.526D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.28D-06 DE= 1.53D-10 OVMax= 2.21D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.44D-09 CP: 1.00D+00 1.11D+00 7.89D-01 7.76D-01 8.17D-01 CP: 7.31D-01 9.40D-01 7.82D-01 6.43D-01 E= -3298.68966555901 Delta-E= -0.000000000484 Rises=F Damp=F DIIS: error= 5.77D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3298.68966555901 IErMin=10 ErrMin= 5.77D-08 ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-12 BMatP= 7.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.937D-05 0.224D-03-0.414D-03-0.154D-02-0.664D-02-0.928D-02 Coeff-Com: 0.174D-01 0.111D+00 0.265D+00 0.624D+00 Coeff: -0.937D-05 0.224D-03-0.414D-03-0.154D-02-0.664D-02-0.928D-02 Coeff: 0.174D-01 0.111D+00 0.265D+00 0.624D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.85D-09 MaxDP=3.98D-07 DE=-4.84D-10 OVMax= 4.70D-07 Error on total polarization charges = 0.01321 SCF Done: E(RB3LYP) = -3298.68966556 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0283 KE= 3.207785360441D+03 PE=-2.293876983243D+04 EE= 8.847253292718D+03 Leave Link 502 at Sun Jan 5 01:49:53 2025, MaxMem= 4026531840 cpu: 1674.6 elap: 74.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:49:53 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= 42778 NPrTT= 267116 LenC2= 27077 LenP2D= 83072. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 307 Leave Link 701 at Sun Jan 5 01:49:56 2025, MaxMem= 4026531840 cpu: 70.7 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:49:56 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:50:09 2025, MaxMem= 4026531840 cpu: 304.9 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.86251366D+00-8.97295383D+00-7.40150880D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000107283 0.000080878 -0.000035021 2 6 0.000131453 0.000157272 -0.000108204 3 6 -0.000003907 -0.000089742 0.000070080 4 8 0.000190222 -0.000067107 -0.000374323 5 6 -0.000079203 -0.000224777 -0.000002367 6 16 0.000029741 0.000175628 0.000237069 7 1 0.000012933 -0.000043601 0.000020420 8 1 -0.000016093 0.000002032 0.000045676 9 1 0.000014585 0.000001971 -0.000006328 10 1 -0.000015868 0.000034203 0.000016044 11 7 0.000020697 0.000177077 0.000053276 12 6 -0.000078087 -0.000088189 0.000038302 13 6 0.000236345 -0.000130179 -0.000117253 14 8 -0.000018404 -0.000047369 0.000111503 15 6 -0.000131244 0.000185080 -0.000054220 16 16 -0.000018378 0.000107382 -0.000001595 17 1 -0.000036256 0.000029222 0.000091303 18 1 0.000044521 0.000013829 -0.000011488 19 1 0.000001920 -0.000029914 -0.000020022 20 1 0.000006984 -0.000029761 -0.000007545 21 7 -0.000024279 -0.000013134 0.000024050 22 6 0.000008057 -0.000071018 0.000013360 23 6 -0.000048618 0.000114005 -0.000051882 24 8 0.000038228 -0.000083067 0.000048054 25 6 -0.000023340 0.000025487 -0.000029811 26 6 -0.000001547 0.000015934 0.000018457 27 7 0.000024087 -0.000047073 -0.000029872 28 6 -0.000033857 -0.000051920 -0.000046891 29 6 0.000017871 -0.000062207 -0.000042149 30 7 -0.000009609 0.000200169 0.000046319 31 1 0.000001925 -0.000020676 0.000016120 32 1 -0.000013300 -0.000003656 0.000008462 33 1 0.000023045 -0.000002732 0.000004729 34 1 -0.000014140 -0.000008184 -0.000020126 35 1 -0.000028472 0.000033609 -0.000001108 36 1 -0.000005593 -0.000001662 0.000001175 37 1 0.000001503 -0.000014719 0.000015114 38 7 0.000044897 0.000107326 -0.000047712 39 6 -0.000003974 -0.000042583 0.000049578 40 6 0.000020012 0.000005884 -0.000049289 41 8 -0.000018645 -0.000002495 0.000036232 42 6 -0.000018471 0.000035243 0.000020130 43 6 0.000036164 -0.000037484 0.000048439 44 7 -0.000016137 0.000004560 -0.000018435 45 6 -0.000041180 0.000007039 -0.000074246 46 6 0.000021956 0.000047653 0.000020326 47 7 0.000050709 -0.000063809 -0.000013108 48 1 0.000026627 -0.000013518 0.000022269 49 1 0.000000549 0.000021453 -0.000026406 50 1 -0.000017837 0.000005603 -0.000001255 51 1 -0.000017836 -0.000009084 0.000016621 52 1 0.000011483 0.000029624 0.000024491 53 1 -0.000018322 0.000012104 -0.000008017 54 1 0.000004327 0.000005232 -0.000003469 55 30 0.000017737 -0.000142647 -0.000110176 56 6 -0.000003736 -0.000102131 0.000081312 57 8 0.000020371 -0.000004717 -0.000042746 58 6 0.000028809 -0.000025379 -0.000043276 59 1 0.000005821 0.000020803 -0.000001143 60 1 -0.000027335 0.000006876 -0.000012675 61 1 -0.000004526 0.000007901 -0.000018295 62 7 -0.000084317 -0.000022297 0.000017498 63 1 0.000032674 0.000015736 -0.000025235 64 1 0.000019967 0.000001091 -0.000036177 65 6 -0.000045397 -0.000054687 -0.000075238 66 8 -0.000012562 0.000046885 0.000046176 67 6 -0.000016478 0.000023999 0.000043438 68 1 0.000001784 -0.000007377 0.000000222 69 1 0.000014536 0.000005331 0.000020785 70 1 0.000010644 0.000001007 -0.000010299 71 7 -0.000089552 0.000018146 0.000208019 72 1 0.000007275 -0.000077100 0.000066394 73 1 -0.000025890 0.000004346 0.000014611 74 6 0.000067321 0.000013091 -0.000051669 75 8 -0.000023389 0.000020638 0.000023774 76 6 -0.000022166 -0.000000177 0.000038202 77 1 0.000007062 -0.000009418 -0.000022513 78 1 -0.000005026 0.000015657 -0.000018409 79 1 0.000005576 -0.000016592 -0.000021721 80 7 0.000004312 0.000007820 0.000000832 81 1 -0.000014473 -0.000002894 -0.000009274 82 1 0.000006801 -0.000010259 0.000004362 83 6 -0.000060575 -0.000111156 0.000026205 84 8 0.000000067 0.000021871 -0.000001662 85 6 -0.000015300 0.000036702 -0.000011956 86 1 0.000001479 0.000012645 -0.000010851 87 1 0.000031829 -0.000011185 0.000013028 88 1 0.000034063 -0.000002830 0.000010025 89 7 -0.000021603 0.000016736 -0.000009444 90 1 -0.000004057 -0.000019047 -0.000008010 91 1 -0.000002710 -0.000013227 0.000010432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374323 RMS 0.000060361 Leave Link 716 at Sun Jan 5 01:50:09 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. Internal Forces: Max 0.002181678 RMS 0.000213027 Search for a local minimum. Step number 102 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21303D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 82 83 84 87 86 89 90 92 91 93 85 94 95 96 97 98 99 100 101 102 DE= -1.20D-05 DEPred=-1.36D-05 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 1.4142D-01 2.7434D-01 Trust test= 8.83D-01 RLast= 9.14D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 1 -1 1 -1 0 0 0 -1 -1 0 0 0 0 0 1 1 1 ITU= 1 -1 -1 1 1 1 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 ITU= 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 0 Eigenvalues --- 0.00001 0.00053 0.00099 0.00200 0.00231 Eigenvalues --- 0.00325 0.00340 0.00361 0.00421 0.00451 Eigenvalues --- 0.00527 0.00559 0.00566 0.00613 0.00659 Eigenvalues --- 0.00664 0.00767 0.00789 0.00879 0.00993 Eigenvalues --- 0.01036 0.01129 0.01244 0.01302 0.01391 Eigenvalues --- 0.01461 0.01489 0.01494 0.01612 0.01644 Eigenvalues --- 0.01770 0.01815 0.01838 0.01984 0.02061 Eigenvalues --- 0.02085 0.02156 0.02167 0.02186 0.02201 Eigenvalues --- 0.02270 0.02320 0.02338 0.02368 0.02395 Eigenvalues --- 0.02463 0.02490 0.02496 0.02522 0.02549 Eigenvalues --- 0.02638 0.02912 0.03047 0.03237 0.03365 Eigenvalues --- 0.03446 0.03658 0.03753 0.03860 0.04066 Eigenvalues --- 0.04209 0.04263 0.04354 0.04652 0.04792 Eigenvalues --- 0.04850 0.04979 0.05233 0.05339 0.05374 Eigenvalues --- 0.05446 0.05625 0.05870 0.05973 0.06030 Eigenvalues --- 0.06222 0.06404 0.06467 0.06529 0.06709 Eigenvalues --- 0.06835 0.06943 0.06974 0.07026 0.07431 Eigenvalues --- 0.07548 0.07564 0.07590 0.07750 0.07887 Eigenvalues --- 0.08362 0.09524 0.09658 0.09666 0.10399 Eigenvalues --- 0.10915 0.11522 0.11708 0.11771 0.12460 Eigenvalues --- 0.12962 0.13484 0.13735 0.14397 0.14639 Eigenvalues --- 0.14806 0.15105 0.15347 0.15468 0.15634 Eigenvalues --- 0.15788 0.15894 0.15911 0.15915 0.15960 Eigenvalues --- 0.15968 0.15976 0.15981 0.15992 0.15995 Eigenvalues --- 0.15997 0.16003 0.16008 0.16012 0.16017 Eigenvalues --- 0.16021 0.16040 0.16074 0.16077 0.16085 Eigenvalues --- 0.16106 0.16155 0.16197 0.16441 0.16640 Eigenvalues --- 0.16777 0.17049 0.17542 0.18150 0.18399 Eigenvalues --- 0.18656 0.19162 0.19913 0.20058 0.20933 Eigenvalues --- 0.21474 0.21765 0.22104 0.22284 0.22506 Eigenvalues --- 0.22826 0.22984 0.23277 0.23387 0.23583 Eigenvalues --- 0.23674 0.23936 0.24068 0.24549 0.24894 Eigenvalues --- 0.24950 0.25007 0.25065 0.25162 0.25199 Eigenvalues --- 0.25292 0.25418 0.25506 0.25646 0.25859 Eigenvalues --- 0.26272 0.26381 0.26751 0.28610 0.28960 Eigenvalues --- 0.29087 0.29383 0.29604 0.29903 0.30129 Eigenvalues --- 0.30697 0.31523 0.31536 0.31568 0.31754 Eigenvalues --- 0.31885 0.32158 0.33369 0.33422 0.33562 Eigenvalues --- 0.34707 0.34733 0.34792 0.34804 0.34807 Eigenvalues --- 0.34809 0.34813 0.34814 0.34819 0.34822 Eigenvalues --- 0.34846 0.34885 0.35267 0.35557 0.35797 Eigenvalues --- 0.35857 0.35933 0.35957 0.36020 0.36035 Eigenvalues --- 0.36061 0.36088 0.36104 0.36111 0.36131 Eigenvalues --- 0.36142 0.36254 0.36334 0.36437 0.36698 Eigenvalues --- 0.38251 0.39492 0.42493 0.44277 0.44490 Eigenvalues --- 0.45144 0.45930 0.45970 0.45974 0.45981 Eigenvalues --- 0.46014 0.46030 0.46202 0.46496 0.47849 Eigenvalues --- 0.48261 0.50687 0.51130 0.51237 0.51333 Eigenvalues --- 0.51419 0.51501 0.52491 0.53274 0.54047 Eigenvalues --- 0.54354 0.54783 0.55164 0.55706 0.56043 Eigenvalues --- 0.56332 0.56884 0.57653 0.58640 0.61857 Eigenvalues --- 0.73681 0.91108 0.91475 0.91829 0.93431 Eigenvalues --- 0.95545 0.97446 0.97774 1.02153 1.41329 Eigenvalues --- 1.58223 3.42269 Eigenvalue 1 is 1.33D-05 Eigenvector: D127 D67 D64 D33 D207 1 0.16118 0.15995 0.15893 -0.15638 -0.15230 D205 D210 D208 D206 D209 1 -0.15098 -0.15016 -0.14884 -0.14851 -0.14637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.19744757D-05. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-03 Rises=F DC= -1.20D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3605838220D-02 NUsed= 9 OKEnD=T EnDIS=F InvSVX: RCond= 3.55D-06 Info= 0 Equed=N FErr= 6.65D-12 BErr= 8.38D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.23066 0.23269 -0.18279 -0.21015 0.00535 RFO-DIIS coefs: -0.00750 0.00722 -0.38711 0.31163 Iteration 1 RMS(Cart)= 0.02671947 RMS(Int)= 0.00006425 Iteration 2 RMS(Cart)= 0.00026956 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000349 ITry= 1 IFail=0 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75663 -0.00007 0.00023 -0.00037 -0.00014 2.75649 R2 1.91155 -0.00000 -0.00002 -0.00002 -0.00003 1.91152 R3 2.57575 0.00007 0.00017 0.00010 0.00027 2.57602 R4 2.89591 -0.00019 0.00026 -0.00028 -0.00003 2.89588 R5 2.91598 0.00029 -0.00079 0.00058 -0.00021 2.91577 R6 2.06368 -0.00005 -0.00002 -0.00016 -0.00018 2.06350 R7 2.35242 -0.00038 0.00009 -0.00025 -0.00016 2.35226 R8 2.53027 0.00004 -0.00005 0.00036 0.00031 2.53058 R9 3.50062 -0.00014 0.00035 -0.00052 -0.00017 3.50045 R10 2.06684 0.00000 0.00001 -0.00000 0.00000 2.06684 R11 2.06566 0.00003 -0.00012 0.00005 -0.00006 2.06559 R12 4.42193 0.00022 0.00014 -0.00101 -0.00087 4.42106 R13 2.76174 0.00004 -0.00019 0.00041 0.00021 2.76195 R14 1.92278 -0.00009 0.00005 -0.00020 -0.00015 1.92262 R15 2.57087 0.00002 -0.00003 0.00017 0.00014 2.57101 R16 2.91729 0.00035 0.00014 -0.00021 -0.00006 2.91723 R17 2.91364 0.00026 0.00018 -0.00008 0.00011 2.91375 R18 2.06060 -0.00003 -0.00006 -0.00008 -0.00014 2.06046 R19 2.32684 0.00011 0.00001 0.00014 0.00015 2.32698 R20 2.56440 -0.00014 -0.00010 -0.00004 -0.00013 2.56427 R21 3.49780 -0.00016 0.00004 -0.00003 0.00001 3.49781 R22 2.06910 -0.00000 0.00006 -0.00004 0.00002 2.06911 R23 2.06373 0.00002 0.00001 0.00017 0.00018 2.06391 R24 4.40815 0.00037 0.00051 0.00069 0.00120 4.40935 R25 2.74931 0.00000 0.00008 -0.00005 0.00003 2.74934 R26 1.91192 0.00001 -0.00002 0.00001 -0.00001 1.91191 R27 2.58768 -0.00005 0.00003 0.00000 0.00003 2.58772 R28 2.91150 -0.00001 -0.00006 0.00015 0.00009 2.91159 R29 2.93611 0.00002 -0.00000 -0.00008 -0.00009 2.93603 R30 2.06795 0.00002 0.00003 0.00000 0.00003 2.06799 R31 2.33793 -0.00009 -0.00001 -0.00006 -0.00008 2.33785 R32 2.54027 0.00000 0.00002 0.00002 0.00003 2.54030 R33 2.82323 0.00003 0.00000 -0.00005 -0.00005 2.82318 R34 2.07339 0.00002 -0.00004 0.00002 -0.00002 2.07337 R35 2.06949 0.00000 -0.00002 0.00007 0.00004 2.06953 R36 2.61723 -0.00005 -0.00012 -0.00001 -0.00013 2.61710 R37 2.59209 0.00007 0.00004 0.00001 0.00005 2.59215 R38 2.55242 -0.00005 -0.00006 -0.00006 -0.00012 2.55229 R39 1.91276 -0.00000 -0.00003 -0.00004 -0.00007 1.91268 R40 2.61182 0.00009 -0.00017 0.00021 0.00004 2.61187 R41 2.04118 -0.00000 -0.00000 0.00001 0.00000 2.04118 R42 2.50555 -0.00003 0.00009 -0.00006 0.00003 2.50558 R43 2.04027 -0.00000 -0.00002 0.00003 0.00000 2.04027 R44 4.00752 -0.00004 -0.00053 -0.00056 -0.00109 4.00642 R45 2.74404 -0.00001 0.00004 -0.00002 0.00002 2.74406 R46 1.92909 0.00004 0.00005 0.00007 0.00012 1.92921 R47 2.58815 -0.00002 -0.00001 0.00005 0.00004 2.58819 R48 2.91741 0.00004 -0.00008 0.00011 0.00003 2.91744 R49 2.93008 -0.00006 0.00013 -0.00009 0.00004 2.93012 R50 2.06929 0.00001 -0.00004 0.00002 -0.00002 2.06928 R51 2.32824 -0.00003 -0.00000 -0.00001 -0.00001 2.32823 R52 2.55062 0.00002 0.00002 0.00000 0.00003 2.55064 R53 2.82278 0.00001 -0.00007 -0.00006 -0.00013 2.82265 R54 2.07119 -0.00001 0.00001 -0.00001 -0.00000 2.07119 R55 2.06672 -0.00001 0.00011 0.00001 0.00012 2.06684 R56 2.61818 0.00006 -0.00003 0.00011 0.00008 2.61825 R57 2.59106 -0.00009 -0.00009 -0.00014 -0.00023 2.59083 R58 2.55498 0.00005 0.00005 0.00006 0.00011 2.55509 R59 1.91257 -0.00002 -0.00005 0.00002 -0.00003 1.91254 R60 2.61255 -0.00002 0.00005 -0.00004 0.00002 2.61257 R61 2.03905 -0.00002 -0.00004 -0.00001 -0.00005 2.03900 R62 2.50665 -0.00001 -0.00009 0.00005 -0.00005 2.50661 R63 2.04001 0.00000 0.00000 0.00001 0.00002 2.04002 R64 4.01235 -0.00002 -0.00054 -0.00026 -0.00080 4.01154 R65 2.32933 0.00003 -0.00008 0.00008 -0.00000 2.32933 R66 2.87001 -0.00003 0.00006 -0.00012 -0.00006 2.86995 R67 2.06748 0.00000 0.00007 -0.00001 0.00006 2.06754 R68 2.06582 0.00000 -0.00002 0.00000 -0.00001 2.06581 R69 2.06973 -0.00002 -0.00005 -0.00003 -0.00008 2.06965 R70 1.90892 0.00002 0.00001 0.00002 0.00003 1.90894 R71 1.91407 -0.00000 -0.00001 -0.00004 -0.00006 1.91401 R72 2.33243 0.00006 0.00002 -0.00008 -0.00007 2.33237 R73 2.87381 -0.00000 0.00002 -0.00001 0.00002 2.87383 R74 2.06889 -0.00001 0.00003 -0.00001 0.00001 2.06890 R75 2.06631 -0.00001 -0.00002 0.00000 -0.00002 2.06630 R76 2.06913 0.00001 -0.00000 -0.00002 -0.00002 2.06911 R77 1.92321 -0.00006 0.00002 -0.00012 -0.00010 1.92312 R78 1.91176 -0.00001 -0.00004 0.00001 -0.00003 1.91173 R79 2.32506 0.00003 -0.00004 0.00001 -0.00003 2.32503 R80 2.86504 -0.00000 0.00003 0.00003 0.00006 2.86510 R81 2.06590 0.00001 -0.00003 -0.00002 -0.00004 2.06586 R82 2.06577 -0.00000 0.00000 0.00001 0.00001 2.06578 R83 2.07072 -0.00001 0.00005 -0.00003 0.00002 2.07074 R84 1.90995 -0.00000 -0.00003 0.00002 -0.00001 1.90994 R85 1.91153 -0.00001 0.00000 -0.00001 -0.00001 1.91152 R86 2.32923 0.00001 0.00004 -0.00002 0.00002 2.32925 R87 2.86910 0.00000 -0.00002 0.00001 -0.00000 2.86910 R88 2.07151 -0.00001 -0.00007 -0.00002 -0.00008 2.07143 R89 2.06374 0.00003 -0.00006 0.00002 -0.00004 2.06370 R90 2.06718 0.00000 0.00012 -0.00002 0.00010 2.06728 R91 1.90797 -0.00001 -0.00001 -0.00000 -0.00001 1.90796 R92 1.91017 0.00001 -0.00000 0.00001 0.00000 1.91017 A1 2.04587 0.00003 0.00005 0.00011 0.00016 2.04603 A2 2.14069 0.00001 0.00033 -0.00012 0.00021 2.14090 A3 2.09463 -0.00003 -0.00044 -0.00002 -0.00046 2.09417 A4 1.86777 -0.00003 -0.00054 0.00067 0.00013 1.86789 A5 1.94084 -0.00015 0.00007 -0.00006 0.00000 1.94085 A6 1.86303 0.00011 -0.00033 -0.00012 -0.00045 1.86258 A7 1.94760 0.00045 0.00037 -0.00049 -0.00012 1.94749 A8 1.93622 -0.00023 0.00008 0.00028 0.00036 1.93657 A9 1.90653 -0.00017 0.00031 -0.00023 0.00007 1.90660 A10 2.09584 0.00018 -0.00024 0.00013 -0.00011 2.09574 A11 2.04700 -0.00014 0.00017 -0.00030 -0.00012 2.04688 A12 2.13984 -0.00004 0.00004 0.00018 0.00022 2.14006 A13 1.96377 -0.00054 -0.00023 -0.00040 -0.00062 1.96315 A14 1.87087 -0.00034 0.00055 -0.00006 0.00050 1.87137 A15 1.90438 0.00059 0.00021 -0.00020 0.00002 1.90439 A16 1.91180 0.00029 0.00003 0.00046 0.00049 1.91229 A17 1.92711 0.00004 -0.00053 0.00002 -0.00050 1.92660 A18 1.88344 -0.00003 -0.00000 0.00018 0.00018 1.88362 A19 1.81972 0.00205 -0.00306 0.00244 -0.00062 1.81910 A20 2.04509 0.00006 0.00005 0.00008 0.00013 2.04521 A21 2.15048 -0.00012 -0.00014 -0.00009 -0.00022 2.15026 A22 2.08760 0.00006 0.00010 0.00000 0.00010 2.08770 A23 1.94686 0.00005 0.00047 0.00033 0.00080 1.94765 A24 1.89859 0.00022 -0.00039 0.00064 0.00026 1.89885 A25 1.86370 -0.00013 0.00018 -0.00054 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-0.00147 0.00019 -2.92520 D105 0.23544 -0.00004 0.00235 -0.00181 0.00054 0.23598 D106 -3.11734 -0.00004 0.00091 -0.00195 -0.00105 -3.11839 D107 0.03763 -0.00003 0.00020 -0.00090 -0.00070 0.03693 D108 0.00930 -0.00002 0.00037 -0.00169 -0.00132 0.00797 D109 -3.11891 -0.00001 -0.00034 -0.00064 -0.00098 -3.11989 D110 3.11399 0.00007 -0.00065 0.00104 0.00039 3.11438 D111 -0.02233 0.00000 -0.00080 0.00090 0.00010 -0.02224 D112 -0.01109 0.00005 -0.00005 0.00075 0.00070 -0.01039 D113 3.13577 -0.00001 -0.00020 0.00061 0.00040 3.13617 D114 -0.00421 -0.00002 -0.00057 0.00209 0.00152 -0.00269 D115 -3.13950 0.00002 -0.00007 0.00067 0.00059 -3.13890 D116 3.12418 -0.00003 0.00012 0.00106 0.00118 3.12537 D117 -0.01110 0.00002 0.00062 -0.00036 0.00026 -0.01084 D118 0.00880 -0.00006 -0.00028 0.00047 0.00019 0.00899 D119 -2.93962 -0.00007 -0.00144 0.00055 -0.00090 -2.94052 D120 -3.13762 -0.00000 -0.00015 0.00060 0.00046 -3.13716 D121 0.19715 -0.00001 -0.00131 0.00068 -0.00063 0.19652 D122 -0.00272 0.00005 0.00052 -0.00157 -0.00105 -0.00378 D123 2.95033 0.00007 0.00246 -0.00176 0.00070 2.95103 D124 3.13243 0.00001 0.00001 -0.00012 -0.00010 3.13233 D125 -0.19770 0.00003 0.00196 -0.00031 0.00165 -0.19605 D126 -0.68739 0.00049 -0.00032 0.00059 0.00027 -0.68712 D127 -3.09992 -0.00043 0.00034 0.00035 0.00069 -3.09923 D128 1.22997 -0.00014 0.00488 0.00002 0.00489 1.23486 D129 2.68211 0.00047 -0.00216 0.00076 -0.00140 2.68071 D130 0.26957 -0.00044 -0.00149 0.00052 -0.00098 0.26859 D131 -1.68372 -0.00015 0.00304 0.00018 0.00322 -1.68050 D132 1.52319 -0.00001 -0.00184 -0.00008 -0.00192 1.52128 D133 -0.64779 0.00001 -0.00172 -0.00004 -0.00176 -0.64955 D134 -2.73314 0.00002 -0.00218 0.00009 -0.00209 -2.73523 D135 -1.88826 -0.00001 0.00067 -0.00009 0.00059 -1.88768 D136 2.22394 0.00000 0.00079 -0.00005 0.00074 2.22468 D137 0.13859 0.00002 0.00034 0.00008 0.00042 0.13901 D138 0.12169 -0.00000 -0.00030 -0.00054 -0.00084 0.12084 D139 -3.04944 0.00003 -0.00006 0.00020 0.00014 -3.04930 D140 2.99371 -0.00000 0.00221 -0.00051 0.00170 2.99541 D141 -0.17742 0.00003 0.00245 0.00024 0.00269 -0.17473 D142 -3.05589 0.00004 0.00030 -0.00039 -0.00009 -3.05597 D143 0.09670 0.00004 -0.00075 0.00035 -0.00040 0.09630 D144 -0.85726 -0.00005 0.00042 -0.00035 0.00007 -0.85719 D145 2.29533 -0.00005 -0.00063 0.00039 -0.00024 2.29509 D146 1.19394 -0.00002 0.00064 -0.00045 0.00019 1.19413 D147 -1.93665 -0.00002 -0.00041 0.00029 -0.00012 -1.93678 D148 -1.02513 0.00004 0.00375 0.00076 0.00451 -1.02062 D149 1.08210 0.00001 0.00309 0.00066 0.00375 1.08585 D150 3.09620 -0.00001 0.00303 0.00056 0.00359 3.09979 D151 3.03367 0.00002 0.00384 0.00065 0.00450 3.03817 D152 -1.14229 -0.00001 0.00318 0.00056 0.00373 -1.13855 D153 0.87181 -0.00002 0.00312 0.00046 0.00358 0.87539 D154 1.02630 0.00002 0.00394 0.00064 0.00458 1.03088 D155 3.13353 -0.00001 0.00327 0.00054 0.00381 3.13734 D156 -1.13555 -0.00002 0.00321 0.00044 0.00365 -1.13190 D157 -0.00604 -0.00001 0.00006 -0.00076 -0.00070 -0.00675 D158 3.11015 0.00001 0.00077 0.00001 0.00078 3.11093 D159 -3.13622 -0.00001 -0.00104 0.00001 -0.00103 -3.13725 D160 -0.02003 0.00001 -0.00032 0.00078 0.00046 -0.01957 D161 -1.42629 -0.00009 0.00891 -0.00149 0.00741 -1.41888 D162 1.68056 -0.00009 0.00866 -0.00081 0.00785 1.68840 D163 2.74219 -0.00003 0.00914 -0.00138 0.00777 2.74996 D164 -0.43415 -0.00002 0.00890 -0.00070 0.00820 -0.42595 D165 0.70011 -0.00003 0.00949 -0.00135 0.00813 0.70824 D166 -2.47623 -0.00003 0.00924 -0.00067 0.00857 -2.46766 D167 3.11700 0.00002 0.00007 -0.00012 -0.00005 3.11695 D168 -0.03824 0.00000 -0.00044 0.00051 0.00007 -0.03817 D169 0.00263 0.00002 0.00027 -0.00064 -0.00037 0.00226 D170 3.13057 0.00000 -0.00023 -0.00002 -0.00025 3.13032 D171 -3.11393 -0.00001 0.00008 -0.00020 -0.00011 -3.11404 D172 0.00240 -0.00002 -0.00006 -0.00030 -0.00036 0.00204 D173 -0.00194 -0.00000 -0.00012 0.00039 0.00027 -0.00167 D174 3.11439 -0.00001 -0.00026 0.00028 0.00002 3.11442 D175 -0.00244 -0.00003 -0.00034 0.00069 0.00035 -0.00210 D176 3.13640 -0.00001 -0.00003 0.00054 0.00050 3.13690 D177 -3.13056 -0.00002 0.00016 0.00007 0.00022 -3.13034 D178 0.00828 0.00001 0.00046 -0.00008 0.00038 0.00866 D179 0.00053 -0.00002 -0.00008 0.00001 -0.00007 0.00046 D180 -3.10096 -0.00002 0.00185 -0.00132 0.00052 -3.10044 D181 -3.11761 -0.00001 0.00004 0.00011 0.00016 -3.11745 D182 0.06409 -0.00001 0.00197 -0.00122 0.00075 0.06483 D183 0.00118 0.00003 0.00026 -0.00043 -0.00017 0.00101 D184 3.10177 0.00003 -0.00193 0.00099 -0.00095 3.10083 D185 -3.13758 0.00001 -0.00006 -0.00028 -0.00033 -3.13792 D186 -0.03699 0.00000 -0.00224 0.00114 -0.00111 -0.03810 D187 1.56630 -0.00038 -0.01326 0.00026 -0.01299 1.55331 D188 -2.38339 0.00037 -0.01348 0.00062 -0.01286 -2.39626 D189 -0.41923 -0.00015 -0.01289 0.00117 -0.01173 -0.43096 D190 -1.52663 -0.00037 -0.01079 -0.00138 -0.01216 -1.53879 D191 0.80687 0.00037 -0.01101 -0.00103 -0.01204 0.79483 D192 2.77103 -0.00015 -0.01042 -0.00048 -0.01090 2.76013 D193 -2.23666 0.00004 0.00746 0.00129 0.00875 -2.22791 D194 -0.11150 0.00003 0.00736 0.00107 0.00843 -0.10307 D195 2.00709 0.00002 0.00772 0.00094 0.00865 2.01574 D196 0.90830 0.00000 0.00644 0.00133 0.00777 0.91606 D197 3.03345 -0.00001 0.00634 0.00111 0.00745 3.04090 D198 -1.13113 -0.00002 0.00669 0.00098 0.00767 -1.12346 D199 -2.13907 0.00000 0.00191 -0.00070 0.00121 -2.13786 D200 -0.01681 -0.00001 0.00193 -0.00083 0.00110 -0.01571 D201 2.10511 -0.00000 0.00196 -0.00070 0.00126 2.10637 D202 1.00820 -0.00001 0.00218 -0.00142 0.00075 1.00895 D203 3.13047 -0.00002 0.00220 -0.00155 0.00064 3.13111 D204 -1.03081 -0.00002 0.00222 -0.00142 0.00080 -1.03000 D205 -2.35573 0.00002 -0.00262 0.00066 -0.00196 -2.35769 D206 -0.22699 -0.00000 -0.00244 0.00037 -0.00207 -0.22906 D207 1.88340 -0.00000 -0.00260 0.00037 -0.00223 1.88116 D208 0.78973 0.00002 -0.00167 0.00025 -0.00142 0.78831 D209 2.91847 0.00000 -0.00150 -0.00004 -0.00153 2.91694 D210 -1.25433 0.00000 -0.00165 -0.00004 -0.00169 -1.25602 D211 -1.87562 -0.00003 -0.00810 -0.00199 -0.01009 -1.88572 D212 0.23924 -0.00003 -0.00736 -0.00206 -0.00942 0.22982 D213 2.37022 -0.00003 -0.00765 -0.00213 -0.00978 2.36044 D214 1.23662 0.00001 -0.00786 -0.00126 -0.00911 1.22751 D215 -2.93169 0.00001 -0.00711 -0.00133 -0.00844 -2.94013 D216 -0.80072 0.00000 -0.00740 -0.00139 -0.00880 -0.80952 Item Value Threshold Converged? Maximum Force 0.002182 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.111767 0.001800 NO RMS Displacement 0.026762 0.001200 NO Predicted change in Energy=-1.064816D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:50:09 2025, MaxMem= 4026531840 cpu: 3.0 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.056234 4.816774 -0.707108 2 6 0 1.827293 4.973859 -1.477008 3 6 0 1.485195 6.467622 -1.476117 4 8 0 1.355719 7.077304 -0.398639 5 6 0 0.682677 4.129098 -0.879547 6 16 0 -0.835482 4.141892 -1.940802 7 1 0 3.138568 5.351665 0.147474 8 1 0 2.043228 4.623240 -2.488349 9 1 0 1.053023 3.104580 -0.782365 10 1 0 0.450037 4.499151 0.122315 11 7 0 -0.516697 8.982579 0.909170 12 6 0 -1.504160 8.043982 1.438428 13 6 0 -0.914688 7.179023 2.573097 14 8 0 -1.438556 7.143305 3.686921 15 6 0 -2.085864 7.223403 0.269801 16 16 0 -3.333769 5.951409 0.770625 17 1 0 0.203589 8.604109 0.298378 18 1 0 -2.286910 8.641674 1.906326 19 1 0 -2.555155 7.931781 -0.420728 20 1 0 -1.275255 6.730300 -0.271132 21 7 0 -2.722411 -3.380211 2.158183 22 6 0 -3.129926 -2.005335 1.912519 23 6 0 -3.947515 -1.845943 0.616357 24 8 0 -4.780980 -0.936453 0.523214 25 6 0 -1.864518 -1.103956 1.899361 26 6 0 -2.136526 0.352817 1.710275 27 7 0 -2.735200 1.157055 2.665663 28 6 0 -1.908744 1.184930 0.643843 29 6 0 -2.857570 2.405114 2.164132 30 7 0 -2.366895 2.456364 0.933437 31 1 0 -1.734922 -3.591633 2.219726 32 1 0 -3.803369 -1.685364 2.713553 33 1 0 -1.335701 -1.269757 2.846287 34 1 0 -1.196559 -1.433130 1.096351 35 1 0 -3.024775 0.871107 3.592391 36 1 0 -1.452390 0.952478 -0.307170 37 1 0 -3.290979 3.233583 2.704017 38 7 0 -7.358219 0.125469 -0.493194 39 6 0 -7.698192 0.272593 -1.897242 40 6 0 -8.461260 -0.927140 -2.498758 41 8 0 -8.723737 -0.956123 -3.702170 42 6 0 -6.447208 0.557674 -2.767866 43 6 0 -5.696510 1.786533 -2.371082 44 7 0 -6.046324 3.074999 -2.741422 45 6 0 -4.589398 1.940240 -1.577140 46 6 0 -5.169208 3.938851 -2.182319 47 7 0 -4.268295 3.280288 -1.465318 48 1 0 -6.484984 -0.344542 -0.250749 49 1 0 -8.387865 1.120944 -1.958151 50 1 0 -5.763433 -0.295820 -2.695202 51 1 0 -6.776094 0.612297 -3.809538 52 1 0 -6.819497 3.335692 -3.340199 53 1 0 -4.025208 1.174019 -1.068400 54 1 0 -5.213490 5.009126 -2.316280 55 30 0 -2.605791 4.076778 -0.412684 56 6 0 4.034425 3.933348 -1.054860 57 8 0 3.960765 3.227031 -2.062362 58 6 0 5.225711 3.872303 -0.114857 59 1 0 6.142277 4.001382 -0.698199 60 1 0 5.196874 4.624844 0.677537 61 1 0 5.264861 2.878434 0.343601 62 7 0 1.376181 7.072979 -2.665618 63 1 0 1.446791 6.562261 -3.534309 64 1 0 1.126938 8.053791 -2.707532 65 6 0 -0.528387 10.313627 1.190574 66 8 0 -1.365832 10.843823 1.926045 67 6 0 0.571644 11.125084 0.524091 68 1 0 1.154444 11.635618 1.297604 69 1 0 1.246972 10.523362 -0.090292 70 1 0 0.113052 11.896834 -0.102769 71 7 0 0.200083 6.471386 2.260279 72 1 0 0.689842 6.582296 1.375132 73 1 0 0.656617 5.952903 2.999318 74 6 0 -3.633337 -4.311335 2.580523 75 8 0 -4.834482 -4.049734 2.631381 76 6 0 -3.068600 -5.660615 2.979529 77 1 0 -3.688528 -6.448679 2.543938 78 1 0 -2.030318 -5.803861 2.668946 79 1 0 -3.123857 -5.758977 4.069494 80 7 0 -3.651386 -2.691137 -0.386147 81 1 0 -3.024688 -3.471166 -0.243612 82 1 0 -4.165729 -2.635905 -1.255396 83 6 0 -7.996281 0.852036 0.476763 84 8 0 -8.968294 1.571124 0.237238 85 6 0 -7.447394 0.681923 1.882073 86 1 0 -8.161643 0.098016 2.474065 87 1 0 -6.476802 0.181730 1.901067 88 1 0 -7.365145 1.667951 2.348683 89 7 0 -8.816079 -1.898631 -1.631514 90 1 0 -8.583889 -1.833611 -0.651080 91 1 0 -9.341135 -2.695611 -1.964524 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679977 0.0273496 0.0239760 Leave Link 202 at Sun Jan 5 01:50:09 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7587.7419990146 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6771 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.40D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 442 GePol: Fraction of low-weight points (<1% of avg) = 6.53% GePol: Cavity surface area = 864.449 Ang**2 GePol: Cavity volume = 974.025 Ang**3 Leave Link 301 at Sun Jan 5 01:50:09 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27110 LenP2D= 83145. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:50:10 2025, MaxMem= 4026531840 cpu: 21.8 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:50:10 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.003580 0.004425 -0.005593 Rot= 1.000000 0.000125 -0.000024 -0.000188 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39328887616 Leave Link 401 at Sun Jan 5 01:50:13 2025, MaxMem= 4026531840 cpu: 67.8 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137539323. Iteration 1 A*A^-1 deviation from unit magnitude is 2.34D-14 for 2522. Iteration 1 A*A^-1 deviation from orthogonality is 8.54D-15 for 5989 265. Iteration 1 A^-1*A deviation from unit magnitude is 2.34D-14 for 2522. Iteration 1 A^-1*A deviation from orthogonality is 4.17D-15 for 4888 1407. E= -3298.68800632384 DIIS: error= 5.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68800632384 IErMin= 1 ErrMin= 5.71D-04 ErrMax= 5.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-04 BMatP= 8.83D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 RMSDP=6.10D-05 MaxDP=3.07D-03 OVMax= 5.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.10D-05 CP: 1.00D+00 E= -3298.68965317249 Delta-E= -0.001646848652 Rises=F Damp=F DIIS: error= 7.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68965317249 IErMin= 2 ErrMin= 7.78D-05 ErrMax= 7.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 8.83D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.716D-01 0.107D+01 Coeff: -0.716D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=9.48D-06 MaxDP=4.51D-04 DE=-1.65D-03 OVMax= 1.06D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.75D-06 CP: 1.00D+00 1.09D+00 E= -3298.68967148123 Delta-E= -0.000018308736 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68967148123 IErMin= 3 ErrMin= 4.86D-05 ErrMax= 4.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-06 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-01 0.475D+00 0.561D+00 Coeff: -0.357D-01 0.475D+00 0.561D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.10D-06 MaxDP=3.30D-04 DE=-1.83D-05 OVMax= 6.56D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 1.00D+00 1.10D+00 6.87D-01 E= -3298.68967443674 Delta-E= -0.000002955512 Rises=F Damp=F DIIS: error= 3.90D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68967443674 IErMin= 4 ErrMin= 3.90D-05 ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 4.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.135D+00 0.373D+00 0.503D+00 Coeff: -0.113D-01 0.135D+00 0.373D+00 0.503D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=1.74D-04 DE=-2.96D-06 OVMax= 3.28D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 1.11D+00 7.59D-01 6.89D-01 E= -3298.68967576669 Delta-E= -0.000001329945 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68967576669 IErMin= 5 ErrMin= 7.43D-06 ErrMax= 7.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-08 BMatP= 1.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-02 0.139D-01 0.126D+00 0.250D+00 0.612D+00 Coeff: -0.179D-02 0.139D-01 0.126D+00 0.250D+00 0.612D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.30D-07 MaxDP=6.59D-05 DE=-1.33D-06 OVMax= 6.36D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.62D-07 CP: 1.00D+00 1.11D+00 7.84D-01 7.31D-01 7.39D-01 E= -3298.68967584099 Delta-E= -0.000000074298 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68967584099 IErMin= 6 ErrMin= 3.32D-06 ErrMax= 3.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 9.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.775D-03-0.144D-01 0.112D-01 0.596D-01 0.345D+00 0.598D+00 Coeff: 0.775D-03-0.144D-01 0.112D-01 0.596D-01 0.345D+00 0.598D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=1.52D-05 DE=-7.43D-08 OVMax= 2.26D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.11D+00 7.91D-01 7.41D-01 7.91D-01 CP: 6.84D-01 E= -3298.68967585570 Delta-E= -0.000000014717 Rises=F Damp=F DIIS: error= 6.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68967585570 IErMin= 7 ErrMin= 6.72D-07 ErrMax= 6.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-03-0.798D-02-0.166D-02 0.151D-01 0.136D+00 0.301D+00 Coeff-Com: 0.557D+00 Coeff: 0.488D-03-0.798D-02-0.166D-02 0.151D-01 0.136D+00 0.301D+00 Coeff: 0.557D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.57D-08 MaxDP=6.84D-06 DE=-1.47D-08 OVMax= 7.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.36D-08 CP: 1.00D+00 1.11D+00 7.90D-01 7.46D-01 8.07D-01 CP: 6.95D-01 8.00D-01 E= -3298.68967585696 Delta-E= -0.000000001253 Rises=F Damp=F DIIS: error= 3.78D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68967585696 IErMin= 8 ErrMin= 3.78D-07 ErrMax= 3.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-03-0.216D-02-0.255D-02-0.781D-03 0.224D-01 0.757D-01 Coeff-Com: 0.309D+00 0.598D+00 Coeff: 0.151D-03-0.216D-02-0.255D-02-0.781D-03 0.224D-01 0.757D-01 Coeff: 0.309D+00 0.598D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=2.23D-06 DE=-1.25D-09 OVMax= 3.22D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.11D+00 7.90D-01 7.47D-01 8.11D-01 CP: 7.14D-01 8.77D-01 7.57D-01 E= -3298.68967585686 Delta-E= 0.000000000093 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3298.68967585696 IErMin= 9 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-04-0.777D-04-0.136D-02-0.299D-02-0.808D-02-0.773D-03 Coeff-Com: 0.104D+00 0.373D+00 0.536D+00 Coeff: 0.177D-04-0.777D-04-0.136D-02-0.299D-02-0.808D-02-0.773D-03 Coeff: 0.104D+00 0.373D+00 0.536D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.26D-09 MaxDP=8.32D-07 DE= 9.28D-11 OVMax= 1.08D-06 Error on total polarization charges = 0.01322 SCF Done: E(RB3LYP) = -3298.68967586 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0283 KE= 3.207783720678D+03 PE=-2.294415480705D+04 EE= 8.849939411497D+03 Leave Link 502 at Sun Jan 5 01:51:22 2025, MaxMem= 4026531840 cpu: 1556.0 elap: 69.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:51:22 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= 42778 NPrTT= 267116 LenC2= 27110 LenP2D= 83145. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 305 Leave Link 701 at Sun Jan 5 01:51:25 2025, MaxMem= 4026531840 cpu: 71.3 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:51:26 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:51:38 2025, MaxMem= 4026531840 cpu: 305.1 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.91880555D+00-8.93132578D+00-6.81990090D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000012255 -0.000022362 -0.000041672 2 6 0.000064946 0.000084639 -0.000062668 3 6 -0.000011196 -0.000013902 0.000069206 4 8 0.000072780 -0.000015159 -0.000265989 5 6 -0.000073535 -0.000142983 -0.000001163 6 16 -0.000019335 0.000136524 0.000124430 7 1 0.000010203 -0.000012599 0.000021498 8 1 -0.000014763 0.000014944 -0.000022965 9 1 0.000016266 0.000002350 -0.000007234 10 1 0.000005739 0.000002254 0.000012991 11 7 0.000051997 0.000047298 0.000118710 12 6 -0.000063899 0.000004359 0.000000358 13 6 0.000039386 -0.000186174 -0.000032145 14 8 0.000037477 0.000049432 0.000032804 15 6 -0.000048545 0.000105844 -0.000032459 16 16 0.000045293 -0.000043461 -0.000043402 17 1 -0.000028066 0.000024171 0.000008937 18 1 0.000034054 0.000038027 -0.000001279 19 1 -0.000000883 -0.000027264 0.000004763 20 1 0.000007335 -0.000009497 -0.000012500 21 7 -0.000043535 -0.000011467 0.000002876 22 6 -0.000009374 -0.000056755 0.000025068 23 6 -0.000049963 0.000091221 -0.000030338 24 8 0.000052555 -0.000075166 0.000052841 25 6 -0.000000739 -0.000000851 -0.000048769 26 6 -0.000105151 -0.000005261 -0.000060702 27 7 0.000158279 -0.000016076 0.000058609 28 6 -0.000018459 -0.000034424 -0.000031057 29 6 -0.000143024 -0.000088017 -0.000109030 30 7 0.000078290 0.000213015 0.000153804 31 1 0.000010459 -0.000008946 0.000004234 32 1 -0.000015194 -0.000020869 -0.000005233 33 1 0.000024218 -0.000001207 -0.000002795 34 1 -0.000010091 -0.000001347 -0.000008461 35 1 0.000002374 0.000021337 0.000015582 36 1 -0.000004031 0.000014945 -0.000002730 37 1 -0.000004080 -0.000013774 0.000003864 38 7 0.000017856 0.000125573 -0.000010846 39 6 -0.000022302 -0.000051591 0.000066196 40 6 0.000036351 -0.000017788 -0.000047478 41 8 -0.000034565 0.000009101 0.000033385 42 6 -0.000015729 0.000016604 -0.000008343 43 6 0.000013290 -0.000021952 -0.000004159 44 7 -0.000006305 0.000020650 0.000031223 45 6 -0.000021529 0.000013575 -0.000041977 46 6 0.000044562 0.000059479 -0.000002715 47 7 0.000064323 -0.000099120 -0.000057300 48 1 -0.000006619 -0.000024618 0.000001533 49 1 0.000011616 0.000027749 -0.000032606 50 1 -0.000005783 -0.000010343 -0.000005276 51 1 -0.000013296 0.000005914 0.000042886 52 1 -0.000016197 0.000017480 0.000021385 53 1 -0.000008050 0.000006543 0.000001657 54 1 0.000009597 -0.000001690 -0.000014989 55 30 -0.000028012 -0.000071439 -0.000003973 56 6 -0.000027687 -0.000054733 0.000070888 57 8 -0.000004045 0.000031180 -0.000010974 58 6 0.000011283 -0.000024217 -0.000020664 59 1 0.000011895 0.000019189 -0.000002502 60 1 -0.000005741 0.000001955 -0.000009016 61 1 -0.000002506 0.000007030 -0.000019299 62 7 -0.000038365 -0.000013302 0.000070824 63 1 0.000002599 -0.000015025 0.000019223 64 1 -0.000000763 0.000005196 -0.000022632 65 6 0.000028405 -0.000074264 -0.000049464 66 8 -0.000044555 0.000061732 0.000044682 67 6 -0.000030247 0.000011940 0.000036177 68 1 -0.000006166 -0.000008378 0.000002162 69 1 0.000007379 -0.000002410 0.000012341 70 1 0.000012651 0.000001820 -0.000015224 71 7 0.000004914 0.000078113 0.000084033 72 1 0.000036138 -0.000047000 -0.000010497 73 1 -0.000022409 -0.000002826 0.000020902 74 6 0.000083369 0.000046364 0.000028275 75 8 -0.000031546 -0.000007017 -0.000010607 76 6 -0.000018447 0.000015892 0.000010933 77 1 0.000003223 -0.000019788 -0.000022898 78 1 -0.000004032 0.000001685 -0.000019338 79 1 -0.000008031 -0.000003703 -0.000026937 80 7 0.000010263 0.000014047 0.000009331 81 1 -0.000014652 -0.000005878 -0.000008331 82 1 -0.000002952 -0.000004798 -0.000000367 83 6 -0.000001979 -0.000096434 -0.000019742 84 8 -0.000018619 0.000019464 0.000010003 85 6 -0.000019089 0.000022900 -0.000024351 86 1 0.000007206 0.000007845 -0.000001865 87 1 0.000033698 -0.000016832 0.000008958 88 1 0.000025794 -0.000002559 0.000008358 89 7 -0.000018320 0.000029696 -0.000003976 90 1 -0.000011599 -0.000013668 -0.000000165 91 1 -0.000001812 -0.000010142 0.000005170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265989 RMS 0.000047116 Leave Link 716 at Sun Jan 5 01:51:38 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 0.001043549 RMS 0.000093670 Search for a local minimum. Step number 103 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .93670D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 83 84 87 86 89 90 92 91 93 85 94 95 96 97 98 99 100 101 102 103 DE= -1.03D-05 DEPred=-1.06D-05 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 2.3784D-01 2.2560D-01 Trust test= 9.67D-01 RLast= 7.52D-02 DXMaxT set to 2.26D-01 ITU= 1 1 1 -1 1 -1 1 -1 0 0 0 -1 -1 0 0 0 0 0 1 1 ITU= 1 1 -1 -1 1 1 1 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 ITU= 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 0 Eigenvalues --- 0.00001 0.00056 0.00110 0.00209 0.00239 Eigenvalues --- 0.00323 0.00350 0.00363 0.00417 0.00450 Eigenvalues --- 0.00517 0.00554 0.00570 0.00621 0.00665 Eigenvalues --- 0.00671 0.00783 0.00798 0.00879 0.00997 Eigenvalues --- 0.01020 0.01132 0.01216 0.01311 0.01391 Eigenvalues --- 0.01465 0.01487 0.01491 0.01614 0.01661 Eigenvalues --- 0.01781 0.01834 0.01891 0.02019 0.02070 Eigenvalues --- 0.02084 0.02151 0.02168 0.02193 0.02207 Eigenvalues --- 0.02274 0.02324 0.02344 0.02373 0.02403 Eigenvalues --- 0.02469 0.02482 0.02500 0.02514 0.02550 Eigenvalues --- 0.02654 0.02960 0.03150 0.03238 0.03395 Eigenvalues --- 0.03502 0.03606 0.03768 0.03798 0.04097 Eigenvalues --- 0.04219 0.04288 0.04377 0.04664 0.04807 Eigenvalues --- 0.04870 0.04985 0.05231 0.05337 0.05393 Eigenvalues --- 0.05449 0.05599 0.05884 0.05967 0.06035 Eigenvalues --- 0.06244 0.06394 0.06462 0.06619 0.06737 Eigenvalues --- 0.06833 0.06944 0.06981 0.07021 0.07409 Eigenvalues --- 0.07552 0.07563 0.07595 0.07738 0.07892 Eigenvalues --- 0.08401 0.09508 0.09641 0.09670 0.10430 Eigenvalues --- 0.10958 0.11460 0.11655 0.11779 0.12463 Eigenvalues --- 0.12999 0.13505 0.13806 0.14394 0.14651 Eigenvalues --- 0.14838 0.15108 0.15358 0.15451 0.15664 Eigenvalues --- 0.15766 0.15882 0.15908 0.15923 0.15965 Eigenvalues --- 0.15969 0.15977 0.15984 0.15993 0.15996 Eigenvalues --- 0.15998 0.16003 0.16009 0.16014 0.16017 Eigenvalues --- 0.16031 0.16041 0.16074 0.16076 0.16092 Eigenvalues --- 0.16127 0.16199 0.16220 0.16372 0.16631 Eigenvalues --- 0.16776 0.17053 0.17567 0.18137 0.18371 Eigenvalues --- 0.18651 0.19565 0.19856 0.20121 0.20997 Eigenvalues --- 0.21451 0.21797 0.22083 0.22169 0.22488 Eigenvalues --- 0.22784 0.23036 0.23379 0.23445 0.23673 Eigenvalues --- 0.23691 0.23965 0.24093 0.24659 0.24932 Eigenvalues --- 0.24959 0.25002 0.25144 0.25170 0.25210 Eigenvalues --- 0.25264 0.25428 0.25516 0.25719 0.25886 Eigenvalues --- 0.26193 0.26393 0.26947 0.28571 0.29068 Eigenvalues --- 0.29129 0.29384 0.29613 0.29903 0.30249 Eigenvalues --- 0.30667 0.31524 0.31561 0.31568 0.31773 Eigenvalues --- 0.31906 0.32218 0.33385 0.33522 0.33570 Eigenvalues --- 0.34713 0.34741 0.34789 0.34803 0.34805 Eigenvalues --- 0.34810 0.34813 0.34814 0.34819 0.34822 Eigenvalues --- 0.34842 0.34888 0.35334 0.35722 0.35852 Eigenvalues --- 0.35901 0.35949 0.36018 0.36030 0.36038 Eigenvalues --- 0.36072 0.36094 0.36110 0.36113 0.36136 Eigenvalues --- 0.36143 0.36312 0.36441 0.36713 0.36777 Eigenvalues --- 0.38484 0.39559 0.42666 0.44302 0.44653 Eigenvalues --- 0.45174 0.45953 0.45972 0.45977 0.45985 Eigenvalues --- 0.46017 0.46042 0.46325 0.46560 0.47859 Eigenvalues --- 0.48322 0.50674 0.51195 0.51267 0.51348 Eigenvalues --- 0.51431 0.51514 0.52538 0.53315 0.54070 Eigenvalues --- 0.54443 0.54858 0.55166 0.55808 0.56111 Eigenvalues --- 0.56350 0.57115 0.57750 0.58595 0.62615 Eigenvalues --- 0.76111 0.91186 0.91474 0.91972 0.93469 Eigenvalues --- 0.95565 0.97453 0.97804 1.02561 1.41447 Eigenvalues --- 1.62031 3.22282 Eigenvalue 1 is 1.13D-05 Eigenvector: D191 D14 D6 D3 D205 1 0.15946 0.15732 -0.15105 -0.14882 -0.14768 D208 D16 D207 D5 D64 1 -0.14681 0.14616 -0.14610 -0.14549 0.14524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-7.39773824D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.03D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2407933613D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 8.95D-06 Info= 0 Equed=N FErr= 4.86D-12 BErr= 5.14D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.17108 -0.12827 -0.11480 0.10247 -0.11143 RFO-DIIS coefs: 0.02433 -0.01999 0.05560 0.24984 -0.22882 Iteration 1 RMS(Cart)= 0.00743197 RMS(Int)= 0.00000905 Iteration 2 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 ITry= 1 IFail=0 DXMaxC= 3.56D-02 DCOld= 1.00D+10 DXMaxT= 2.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75649 0.00000 -0.00009 -0.00010 -0.00019 2.75630 R2 1.91152 0.00002 -0.00002 0.00000 -0.00001 1.91151 R3 2.57602 -0.00002 -0.00009 -0.00007 -0.00016 2.57586 R4 2.89588 -0.00006 -0.00004 -0.00010 -0.00014 2.89574 R5 2.91577 0.00012 0.00022 0.00056 0.00078 2.91655 R6 2.06350 0.00001 0.00001 0.00002 0.00003 2.06353 R7 2.35226 -0.00025 -0.00005 -0.00014 -0.00019 2.35207 R8 2.53058 -0.00007 -0.00001 -0.00004 -0.00005 2.53053 R9 3.50045 -0.00009 -0.00003 -0.00033 -0.00036 3.50009 R10 2.06684 0.00000 0.00000 0.00003 0.00003 2.06687 R11 2.06559 0.00001 0.00002 0.00001 0.00003 2.06562 R12 4.42106 0.00003 -0.00014 -0.00146 -0.00160 4.41947 R13 2.76195 -0.00002 0.00019 0.00028 0.00047 2.76242 R14 1.92262 -0.00003 -0.00004 -0.00008 -0.00012 1.92250 R15 2.57101 0.00000 0.00009 0.00009 0.00018 2.57119 R16 2.91723 0.00014 0.00008 0.00004 0.00012 2.91735 R17 2.91375 0.00016 -0.00003 0.00004 0.00000 2.91375 R18 2.06046 -0.00000 -0.00001 -0.00001 -0.00002 2.06044 R19 2.32698 0.00001 0.00010 -0.00002 0.00007 2.32706 R20 2.56427 -0.00003 -0.00020 -0.00011 -0.00031 2.56396 R21 3.49781 -0.00000 -0.00004 0.00005 0.00001 3.49783 R22 2.06911 -0.00002 0.00001 -0.00002 -0.00000 2.06911 R23 2.06391 0.00002 -0.00000 0.00010 0.00009 2.06401 R24 4.40935 0.00009 -0.00009 -0.00003 -0.00012 4.40922 R25 2.74934 -0.00003 0.00004 -0.00014 -0.00010 2.74924 R26 1.91191 0.00001 -0.00002 0.00002 0.00000 1.91192 R27 2.58772 -0.00005 -0.00007 -0.00007 -0.00014 2.58758 R28 2.91159 -0.00004 0.00005 -0.00002 0.00002 2.91161 R29 2.93603 0.00004 -0.00003 0.00012 0.00009 2.93612 R30 2.06799 0.00000 0.00000 -0.00001 -0.00001 2.06798 R31 2.33785 -0.00010 0.00002 -0.00012 -0.00010 2.33776 R32 2.54030 -0.00001 0.00001 -0.00002 -0.00001 2.54029 R33 2.82318 0.00003 -0.00001 0.00007 0.00006 2.82324 R34 2.07337 0.00001 -0.00002 0.00004 0.00002 2.07339 R35 2.06953 -0.00000 0.00001 -0.00000 0.00001 2.06954 R36 2.61710 -0.00003 -0.00000 0.00003 0.00003 2.61713 R37 2.59215 0.00005 0.00002 -0.00001 0.00001 2.59216 R38 2.55229 -0.00000 -0.00003 0.00006 0.00002 2.55231 R39 1.91268 0.00001 -0.00003 0.00001 -0.00002 1.91267 R40 2.61187 0.00005 0.00002 0.00008 0.00009 2.61196 R41 2.04118 -0.00000 0.00001 -0.00000 0.00001 2.04119 R42 2.50558 -0.00002 -0.00001 -0.00004 -0.00005 2.50553 R43 2.04027 -0.00000 -0.00000 -0.00001 -0.00001 2.04026 R44 4.00642 -0.00002 0.00052 -0.00106 -0.00054 4.00588 R45 2.74406 -0.00004 -0.00003 -0.00013 -0.00017 2.74389 R46 1.92921 0.00001 -0.00002 -0.00006 -0.00008 1.92914 R47 2.58819 -0.00008 -0.00007 -0.00008 -0.00015 2.58804 R48 2.91744 0.00003 0.00004 0.00017 0.00022 2.91766 R49 2.93012 -0.00004 0.00005 0.00003 0.00008 2.93020 R50 2.06928 0.00001 -0.00000 0.00001 0.00000 2.06928 R51 2.32823 -0.00002 0.00002 -0.00001 0.00001 2.32823 R52 2.55064 0.00001 -0.00002 -0.00003 -0.00004 2.55060 R53 2.82265 0.00003 0.00003 0.00005 0.00008 2.82272 R54 2.07119 0.00001 -0.00001 0.00003 0.00002 2.07122 R55 2.06684 -0.00004 -0.00002 -0.00013 -0.00015 2.06669 R56 2.61825 0.00003 -0.00001 0.00006 0.00005 2.61830 R57 2.59083 0.00001 -0.00003 0.00001 -0.00002 2.59082 R58 2.55509 -0.00000 0.00000 -0.00003 -0.00002 2.55507 R59 1.91254 0.00000 0.00001 0.00003 0.00004 1.91258 R60 2.61257 0.00002 0.00000 0.00007 0.00007 2.61264 R61 2.03900 -0.00001 0.00000 -0.00000 0.00000 2.03900 R62 2.50661 -0.00001 0.00004 -0.00002 0.00001 2.50662 R63 2.04002 -0.00000 0.00000 -0.00001 -0.00001 2.04002 R64 4.01154 0.00001 -0.00043 -0.00060 -0.00103 4.01051 R65 2.32933 -0.00001 0.00003 0.00000 0.00003 2.32936 R66 2.86995 -0.00001 0.00001 -0.00001 0.00000 2.86995 R67 2.06754 0.00001 0.00002 0.00003 0.00005 2.06758 R68 2.06581 0.00000 0.00000 -0.00001 -0.00000 2.06580 R69 2.06965 -0.00001 -0.00002 -0.00004 -0.00006 2.06959 R70 1.90894 -0.00001 0.00002 -0.00004 -0.00002 1.90892 R71 1.91401 0.00000 -0.00001 -0.00000 -0.00001 1.91401 R72 2.33237 0.00008 -0.00006 0.00009 0.00003 2.33240 R73 2.87383 -0.00002 -0.00004 -0.00008 -0.00012 2.87371 R74 2.06890 -0.00001 -0.00001 -0.00003 -0.00004 2.06886 R75 2.06630 -0.00000 0.00001 -0.00000 0.00001 2.06630 R76 2.06911 0.00001 0.00001 0.00003 0.00003 2.06914 R77 1.92312 0.00002 -0.00005 0.00007 0.00002 1.92313 R78 1.91173 0.00000 -0.00002 0.00000 -0.00002 1.91172 R79 2.32503 0.00003 0.00002 0.00004 0.00005 2.32509 R80 2.86510 -0.00002 -0.00001 -0.00003 -0.00004 2.86506 R81 2.06586 0.00002 0.00005 0.00004 0.00009 2.06594 R82 2.06578 -0.00000 -0.00001 -0.00002 -0.00003 2.06575 R83 2.07074 -0.00002 -0.00004 -0.00005 -0.00009 2.07065 R84 1.90994 -0.00000 -0.00000 0.00001 0.00001 1.90995 R85 1.91152 -0.00000 -0.00001 -0.00000 -0.00001 1.91150 R86 2.32925 0.00002 -0.00002 0.00003 0.00001 2.32926 R87 2.86910 -0.00000 0.00002 -0.00002 0.00001 2.86910 R88 2.07143 -0.00001 0.00000 -0.00001 -0.00001 2.07142 R89 2.06370 0.00004 0.00000 0.00001 0.00001 2.06371 R90 2.06728 0.00000 -0.00000 0.00001 0.00001 2.06729 R91 1.90796 -0.00000 0.00000 -0.00001 -0.00001 1.90795 R92 1.91017 0.00001 0.00000 0.00002 0.00002 1.91019 A1 2.04603 0.00001 -0.00015 0.00010 -0.00005 2.04598 A2 2.14090 0.00002 0.00010 -0.00005 0.00005 2.14094 A3 2.09417 -0.00002 0.00005 -0.00011 -0.00005 2.09412 A4 1.86789 0.00004 -0.00009 0.00081 0.00072 1.86861 A5 1.94085 -0.00008 -0.00013 0.00010 -0.00003 1.94081 A6 1.86258 0.00006 0.00020 0.00001 0.00021 1.86279 A7 1.94749 0.00016 -0.00006 -0.00014 -0.00020 1.94729 A8 1.93657 -0.00012 0.00003 -0.00036 -0.00034 1.93623 A9 1.90660 -0.00006 0.00005 -0.00038 -0.00033 1.90627 A10 2.09574 0.00019 -0.00004 0.00064 0.00060 2.09633 A11 2.04688 -0.00013 0.00010 -0.00041 -0.00031 2.04657 A12 2.14006 -0.00006 -0.00004 -0.00021 -0.00026 2.13980 A13 1.96315 -0.00032 0.00007 -0.00028 -0.00021 1.96294 A14 1.87137 -0.00011 -0.00012 -0.00030 -0.00042 1.87094 A15 1.90439 0.00025 0.00013 -0.00022 -0.00008 1.90431 A16 1.91229 0.00017 0.00007 0.00021 0.00028 1.91257 A17 1.92660 0.00005 -0.00005 0.00043 0.00038 1.92699 A18 1.88362 -0.00002 -0.00011 0.00014 0.00003 1.88365 A19 1.81910 0.00083 0.00025 0.00060 0.00084 1.81995 A20 2.04521 0.00004 -0.00001 0.00022 0.00020 2.04541 A21 2.15026 -0.00007 -0.00004 -0.00022 -0.00026 2.15000 A22 2.08770 0.00002 0.00005 -0.00001 0.00003 2.08774 A23 1.94765 -0.00005 -0.00002 -0.00056 -0.00058 1.94707 A24 1.89885 0.00011 0.00009 0.00009 0.00018 1.89903 A25 1.86334 -0.00007 -0.00021 -0.00053 -0.00074 1.86261 A26 1.98554 0.00005 0.00019 0.00064 0.00083 1.98637 A27 1.83988 -0.00001 -0.00008 -0.00002 -0.00009 1.83979 A28 1.92425 -0.00006 -0.00000 0.00030 0.00030 1.92454 A29 2.11606 -0.00012 -0.00020 0.00003 -0.00016 2.11590 A30 2.02244 0.00023 0.00022 -0.00008 0.00015 2.02259 A31 2.14468 -0.00011 -0.00003 0.00005 0.00002 2.14469 A32 1.99874 -0.00037 -0.00043 0.00006 -0.00037 1.99837 A33 1.87065 0.00003 0.00011 0.00003 0.00014 1.87079 A34 1.91310 0.00018 0.00007 0.00019 0.00026 1.91336 A35 1.90316 0.00010 0.00034 -0.00046 -0.00011 1.90305 A36 1.90089 0.00011 0.00009 0.00014 0.00023 1.90112 A37 1.87324 -0.00004 -0.00018 0.00002 -0.00016 1.87308 A38 1.77680 0.00104 0.00007 0.00123 0.00130 1.77810 A39 2.07274 0.00002 0.00003 0.00006 0.00009 2.07283 A40 2.10403 -0.00002 0.00009 -0.00005 0.00004 2.10408 A41 2.08108 0.00000 0.00002 0.00012 0.00014 2.08122 A42 1.96974 0.00002 0.00014 0.00001 0.00014 1.96988 A43 1.89816 0.00000 -0.00003 0.00015 0.00013 1.89829 A44 1.90189 -0.00001 0.00003 -0.00018 -0.00014 1.90175 A45 1.94448 -0.00001 0.00000 -0.00035 -0.00035 1.94413 A46 1.83277 -0.00002 -0.00005 -0.00000 -0.00005 1.83272 A47 1.91535 0.00002 -0.00010 0.00038 0.00028 1.91563 A48 2.09081 -0.00006 -0.00000 -0.00015 -0.00015 2.09065 A49 2.03246 0.00002 0.00005 0.00003 0.00007 2.03253 A50 2.15854 0.00004 -0.00003 0.00012 0.00008 2.15862 A51 2.00259 0.00003 -0.00004 0.00000 -0.00004 2.00255 A52 1.87294 -0.00004 -0.00003 0.00017 0.00014 1.87309 A53 1.90561 0.00003 0.00003 -0.00006 -0.00003 1.90557 A54 1.92233 0.00000 0.00010 -0.00002 0.00008 1.92241 A55 1.88740 -0.00003 -0.00007 -0.00006 -0.00013 1.88727 A56 1.86861 0.00000 0.00001 -0.00004 -0.00002 1.86859 A57 2.16235 -0.00005 0.00005 0.00024 0.00029 2.16264 A58 2.29120 0.00006 -0.00004 -0.00017 -0.00021 2.29099 A59 1.82951 -0.00000 -0.00002 -0.00004 -0.00006 1.82945 A60 1.89612 -0.00000 0.00001 -0.00003 -0.00002 1.89610 A61 2.20340 0.00003 0.00001 0.00036 0.00037 2.20377 A62 2.18357 -0.00002 -0.00002 -0.00031 -0.00032 2.18325 A63 1.91782 -0.00000 0.00001 0.00009 0.00009 1.91791 A64 2.24479 0.00002 -0.00002 0.00008 0.00007 2.24486 A65 2.12057 -0.00001 0.00001 -0.00017 -0.00016 2.12041 A66 1.92502 0.00004 0.00002 0.00009 0.00011 1.92513 A67 2.16489 -0.00003 -0.00004 -0.00012 -0.00016 2.16473 A68 2.19326 -0.00001 0.00002 0.00003 0.00005 2.19331 A69 1.85625 -0.00003 -0.00002 -0.00011 -0.00012 1.85613 A70 2.22359 -0.00003 0.00026 -0.00083 -0.00056 2.22302 A71 2.18607 0.00006 -0.00023 0.00081 0.00059 2.18666 A72 2.06750 -0.00006 0.00004 0.00014 0.00017 2.06768 A73 2.11992 0.00010 0.00001 0.00017 0.00018 2.12010 A74 2.06523 -0.00004 -0.00001 0.00005 0.00004 2.06527 A75 1.99733 0.00005 0.00001 0.00021 0.00022 1.99755 A76 1.95266 -0.00012 0.00008 -0.00021 -0.00013 1.95252 A77 1.85432 0.00005 -0.00004 0.00021 0.00017 1.85449 A78 1.89957 0.00006 -0.00000 0.00004 0.00004 1.89961 A79 1.84323 -0.00003 0.00008 -0.00001 0.00007 1.84330 A80 1.91184 0.00000 -0.00014 -0.00025 -0.00038 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-2.22791 0.00003 0.00261 0.00159 0.00421 -2.22371 D194 -0.10307 0.00002 0.00264 0.00134 0.00398 -0.09909 D195 2.01574 0.00002 0.00270 0.00132 0.00402 2.01977 D196 0.91606 0.00000 0.00253 0.00067 0.00321 0.91927 D197 3.04090 -0.00001 0.00256 0.00043 0.00298 3.04389 D198 -1.12346 -0.00001 0.00262 0.00041 0.00303 -1.12044 D199 -2.13786 -0.00001 -0.00008 -0.00201 -0.00209 -2.13995 D200 -0.01571 -0.00002 -0.00006 -0.00203 -0.00209 -0.01779 D201 2.10637 -0.00001 -0.00009 -0.00211 -0.00220 2.10417 D202 1.00895 0.00000 -0.00011 -0.00180 -0.00192 1.00704 D203 3.13111 -0.00001 -0.00010 -0.00182 -0.00192 3.12919 D204 -1.03000 -0.00001 -0.00012 -0.00191 -0.00203 -1.03203 D205 -2.35769 0.00002 0.00597 0.00115 0.00712 -2.35058 D206 -0.22906 0.00001 0.00593 0.00085 0.00678 -0.22229 D207 1.88116 0.00002 0.00622 0.00095 0.00718 1.88834 D208 0.78831 0.00000 0.00542 0.00122 0.00664 0.79495 D209 2.91694 -0.00001 0.00538 0.00092 0.00630 2.92324 D210 -1.25602 -0.00001 0.00568 0.00102 0.00670 -1.24932 D211 -1.88572 -0.00002 -0.00135 -0.00141 -0.00277 -1.88848 D212 0.22982 -0.00002 -0.00124 -0.00147 -0.00271 0.22712 D213 2.36044 -0.00003 -0.00126 -0.00149 -0.00275 2.35769 D214 1.22751 0.00001 -0.00070 -0.00107 -0.00177 1.22574 D215 -2.94013 0.00001 -0.00059 -0.00112 -0.00171 -2.94185 D216 -0.80952 -0.00000 -0.00061 -0.00115 -0.00175 -0.81127 Item Value Threshold Converged? Maximum Force 0.001044 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.035598 0.001800 NO RMS Displacement 0.007433 0.001200 NO Predicted change in Energy=-3.336692D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:51:39 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.060138 4.821060 -0.706298 2 6 0 1.830939 4.974439 -1.476346 3 6 0 1.484886 6.467211 -1.478310 4 8 0 1.359327 7.080498 -0.402533 5 6 0 0.687886 4.127758 -0.877547 6 16 0 -0.830468 4.137157 -1.938225 7 1 0 3.141859 5.358347 0.146830 8 1 0 2.047331 4.622698 -2.487218 9 1 0 1.060586 3.104112 -0.780010 10 1 0 0.455298 4.497998 0.124274 11 7 0 -0.518682 8.984780 0.909772 12 6 0 -1.502231 8.042442 1.440350 13 6 0 -0.907604 7.180511 2.574717 14 8 0 -1.428953 7.144709 3.689762 15 6 0 -2.082881 7.219905 0.272573 16 16 0 -3.326434 5.944579 0.775769 17 1 0 0.202642 8.609026 0.298634 18 1 0 -2.285992 8.637942 1.909323 19 1 0 -2.555309 7.926610 -0.417528 20 1 0 -1.271592 6.729100 -0.269530 21 7 0 -2.725745 -3.385645 2.158564 22 6 0 -3.131663 -2.010368 1.912808 23 6 0 -3.950181 -1.850113 0.617325 24 8 0 -4.781970 -0.939109 0.524682 25 6 0 -1.865130 -1.110516 1.897856 26 6 0 -2.135738 0.346706 1.709989 27 7 0 -2.732231 1.151370 2.666404 28 6 0 -1.907555 1.179150 0.643892 29 6 0 -2.854781 2.399460 2.164962 30 7 0 -2.363988 2.451056 0.934355 31 1 0 -1.738499 -3.598422 2.219354 32 1 0 -3.804038 -1.689422 2.714343 33 1 0 -1.334617 -1.277494 2.843637 34 1 0 -1.199131 -1.439987 1.093335 35 1 0 -3.021782 0.865639 3.593197 36 1 0 -1.451954 0.946772 -0.307505 37 1 0 -3.287554 3.227919 2.705358 38 7 0 -7.357789 0.129576 -0.492834 39 6 0 -7.698403 0.277233 -1.896578 40 6 0 -8.465293 -0.920495 -2.497524 41 8 0 -8.729041 -0.948593 -3.700682 42 6 0 -6.447170 0.558797 -2.768064 43 6 0 -5.693435 1.786050 -2.371909 44 7 0 -6.039160 3.075023 -2.744410 45 6 0 -4.587089 1.937775 -1.576533 46 6 0 -5.160391 3.937191 -2.185335 47 7 0 -4.262427 3.277114 -1.466014 48 1 0 -6.485982 -0.343171 -0.250745 49 1 0 -8.385545 1.127643 -1.957427 50 1 0 -5.765627 -0.296533 -2.695847 51 1 0 -6.776807 0.614284 -3.809371 52 1 0 -6.811137 3.337194 -3.344121 53 1 0 -4.025845 1.170638 -1.065915 54 1 0 -5.201387 5.007385 -2.320939 55 30 0 -2.600853 4.071609 -0.411507 56 6 0 4.039011 3.937426 -1.051263 57 8 0 3.966066 3.228200 -2.056794 58 6 0 5.230724 3.880932 -0.111516 59 1 0 6.146742 4.013148 -0.695061 60 1 0 5.199329 4.633780 0.680486 61 1 0 5.273431 2.887421 0.347323 62 7 0 1.366869 7.067896 -2.669290 63 1 0 1.434594 6.554143 -3.536406 64 1 0 1.113310 8.047501 -2.713361 65 6 0 -0.538173 10.316654 1.187275 66 8 0 -1.378943 10.844193 1.920886 67 6 0 0.557242 11.132433 0.518611 68 1 0 1.135606 11.650321 1.290533 69 1 0 1.237377 10.532470 -0.092186 70 1 0 0.094389 11.898245 -0.112415 71 7 0 0.209663 6.477523 2.261039 72 1 0 0.696667 6.587340 1.374227 73 1 0 0.668860 5.961186 2.999918 74 6 0 -3.637757 -4.315799 2.580465 75 8 0 -4.838520 -4.052496 2.632244 76 6 0 -3.074868 -5.666489 2.977235 77 1 0 -3.692278 -6.452946 2.535096 78 1 0 -2.034984 -5.808429 2.671504 79 1 0 -3.136073 -5.769283 4.066426 80 7 0 -3.656689 -2.696372 -0.385051 81 1 0 -3.031313 -3.477525 -0.242839 82 1 0 -4.171871 -2.640658 -1.253764 83 6 0 -7.993836 0.857081 0.477634 84 8 0 -8.964213 1.578571 0.238672 85 6 0 -7.444096 0.685955 1.882491 86 1 0 -8.160141 0.105608 2.475805 87 1 0 -6.475561 0.181755 1.900988 88 1 0 -7.357188 1.672059 2.348105 89 7 0 -8.822893 -1.890654 -1.629964 90 1 0 -8.589893 -1.826509 -0.649668 91 1 0 -9.350389 -2.686163 -1.962670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679705 0.0273423 0.0239659 Leave Link 202 at Sun Jan 5 01:51:39 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7586.9384626005 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6761 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.14D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 431 GePol: Fraction of low-weight points (<1% of avg) = 6.37% GePol: Cavity surface area = 864.509 Ang**2 GePol: Cavity volume = 973.947 Ang**3 Leave Link 301 at Sun Jan 5 01:51:39 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 27095 LenP2D= 83118. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:51:40 2025, MaxMem= 4026531840 cpu: 21.8 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:51:40 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.001162 -0.002014 0.000996 Rot= 1.000000 -0.000005 0.000014 0.000069 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39335291473 Leave Link 401 at Sun Jan 5 01:51:43 2025, MaxMem= 4026531840 cpu: 67.8 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137133363. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 6757. Iteration 1 A*A^-1 deviation from orthogonality is 4.75D-15 for 5191 3025. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 6757. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 6752 6657. E= -3298.68948387243 DIIS: error= 2.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68948387243 IErMin= 1 ErrMin= 2.22D-04 ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 1.07D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=1.61D-03 OVMax= 1.87D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.07D-05 CP: 1.00D+00 E= -3298.68967744550 Delta-E= -0.000193573076 Rises=F Damp=F DIIS: error= 4.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68967744550 IErMin= 2 ErrMin= 4.22D-05 ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 1.07D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-01 0.107D+01 Coeff: -0.680D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.28D-06 MaxDP=3.07D-04 DE=-1.94D-04 OVMax= 5.45D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.68D-06 CP: 1.00D+00 1.09D+00 E= -3298.68967906928 Delta-E= -0.000001623777 Rises=F Damp=F DIIS: error= 5.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68967906928 IErMin= 2 ErrMin= 4.22D-05 ErrMax= 5.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-01 0.582D+00 0.460D+00 Coeff: -0.427D-01 0.582D+00 0.460D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=2.79D-04 DE=-1.62D-06 OVMax= 4.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 1.10D+00 6.00D-01 E= -3298.68967995405 Delta-E= -0.000000884771 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68967995405 IErMin= 4 ErrMin= 2.28D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.139D+00 0.292D+00 0.581D+00 Coeff: -0.114D-01 0.139D+00 0.292D+00 0.581D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.56D-07 MaxDP=9.47D-05 DE=-8.85D-07 OVMax= 1.36D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.28D-07 CP: 1.00D+00 1.11D+00 7.01D-01 7.11D-01 E= -3298.68968012207 Delta-E= -0.000000168016 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68968012207 IErMin= 5 ErrMin= 2.73D-06 ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-09 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-02 0.168D-01 0.882D-01 0.236D+00 0.661D+00 Coeff: -0.193D-02 0.168D-01 0.882D-01 0.236D+00 0.661D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=1.00D-05 DE=-1.68D-07 OVMax= 2.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.11D+00 7.13D-01 7.62D-01 8.12D-01 E= -3298.68968012701 Delta-E= -0.000000004944 Rises=F Damp=F DIIS: error= 9.56D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68968012701 IErMin= 6 ErrMin= 9.56D-07 ErrMax= 9.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 6.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-03-0.137D-01 0.245D-02 0.403D-01 0.391D+00 0.579D+00 Coeff: 0.729D-03-0.137D-01 0.245D-02 0.403D-01 0.391D+00 0.579D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.46D-08 MaxDP=4.55D-06 DE=-4.94D-09 OVMax= 8.70D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.50D-08 CP: 1.00D+00 1.11D+00 7.21D-01 7.69D-01 8.68D-01 CP: 6.99D-01 E= -3298.68968012877 Delta-E= -0.000000001754 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68968012877 IErMin= 7 ErrMin= 3.64D-07 ErrMax= 3.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 2.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-03-0.838D-02-0.377D-02 0.824D-02 0.175D+00 0.323D+00 Coeff-Com: 0.506D+00 Coeff: 0.504D-03-0.838D-02-0.377D-02 0.824D-02 0.175D+00 0.323D+00 Coeff: 0.506D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=1.47D-06 DE=-1.75D-09 OVMax= 2.48D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 1.11D+00 7.20D-01 7.73D-01 8.87D-01 CP: 7.19D-01 7.89D-01 E= -3298.68968012898 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68968012898 IErMin= 8 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03-0.188D-02-0.248D-02-0.310D-02 0.214D-01 0.654D-01 Coeff-Com: 0.254D+00 0.667D+00 Coeff: 0.133D-03-0.188D-02-0.248D-02-0.310D-02 0.214D-01 0.654D-01 Coeff: 0.254D+00 0.667D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.82D-09 MaxDP=7.08D-07 DE=-2.15D-10 OVMax= 9.38D-07 Error on total polarization charges = 0.01321 SCF Done: E(RB3LYP) = -3298.68968013 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0283 KE= 3.207783198259D+03 PE=-2.294255039221D+04 EE= 8.849139051224D+03 Leave Link 502 at Sun Jan 5 01:52:46 2025, MaxMem= 4026531840 cpu: 1407.5 elap: 63.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:52:46 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= 42778 NPrTT= 267116 LenC2= 27095 LenP2D= 83118. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 305 Leave Link 701 at Sun Jan 5 01:52:49 2025, MaxMem= 4026531840 cpu: 70.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:52:49 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:53:02 2025, MaxMem= 4026531840 cpu: 305.2 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.89467995D+00-8.93365620D+00-6.99472764D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000069685 0.000007830 0.000004780 2 6 -0.000014596 0.000005404 -0.000037484 3 6 -0.000015577 0.000025917 0.000009871 4 8 0.000012935 -0.000018558 -0.000036773 5 6 0.000063615 -0.000057518 -0.000042941 6 16 0.000011235 0.000092137 0.000016184 7 1 -0.000000097 0.000008823 0.000014264 8 1 -0.000006151 -0.000002712 -0.000002533 9 1 -0.000011259 0.000002561 -0.000004271 10 1 -0.000008537 0.000014612 0.000014789 11 7 -0.000035493 0.000009051 0.000155472 12 6 0.000051010 0.000092105 -0.000050702 13 6 0.000000269 -0.000009876 -0.000018664 14 8 0.000026598 -0.000013439 -0.000017433 15 6 -0.000042444 0.000066450 -0.000029042 16 16 0.000011896 0.000016077 -0.000006128 17 1 -0.000010997 0.000002775 -0.000002221 18 1 -0.000016662 -0.000000015 -0.000014833 19 1 0.000011206 -0.000010297 0.000016696 20 1 -0.000001651 -0.000018995 0.000025264 21 7 -0.000011162 -0.000006151 -0.000043883 22 6 0.000000991 -0.000027858 0.000016122 23 6 -0.000027547 0.000034958 0.000009528 24 8 -0.000021942 -0.000020567 0.000009428 25 6 -0.000010389 0.000004947 -0.000024709 26 6 0.000015596 0.000025862 -0.000029517 27 7 -0.000040464 -0.000036681 -0.000037605 28 6 -0.000000241 -0.000011798 -0.000033370 29 6 0.000051198 -0.000018908 0.000004805 30 7 -0.000064128 0.000069348 0.000107308 31 1 0.000001462 -0.000010509 -0.000007996 32 1 -0.000000629 0.000011281 0.000001830 33 1 0.000013686 0.000001881 0.000003034 34 1 -0.000010081 -0.000008266 -0.000000867 35 1 -0.000009599 -0.000020754 0.000009070 36 1 -0.000003646 0.000002780 0.000002780 37 1 0.000016695 0.000003909 0.000006387 38 7 -0.000002263 0.000030976 0.000001923 39 6 0.000026335 -0.000077059 -0.000005913 40 6 -0.000063682 0.000082361 -0.000029718 41 8 0.000026539 -0.000001619 0.000031370 42 6 -0.000050846 0.000037019 0.000033927 43 6 0.000014072 -0.000011042 0.000001288 44 7 -0.000019487 0.000022935 0.000001663 45 6 0.000001189 0.000021745 -0.000023756 46 6 0.000020168 0.000041001 0.000026335 47 7 0.000024933 -0.000141563 -0.000091066 48 1 0.000019318 -0.000026078 0.000005291 49 1 -0.000008785 0.000002007 -0.000011173 50 1 -0.000000833 0.000013856 0.000000418 51 1 -0.000006758 -0.000005270 -0.000009143 52 1 0.000010610 0.000002809 0.000012313 53 1 0.000004242 0.000009955 0.000002456 54 1 -0.000001018 0.000000207 -0.000010895 55 30 -0.000004916 -0.000034296 0.000088504 56 6 0.000026672 -0.000012756 -0.000014534 57 8 -0.000007440 -0.000005849 0.000009847 58 6 -0.000013679 -0.000020334 -0.000012607 59 1 0.000005007 0.000007011 -0.000004036 60 1 0.000007283 -0.000005665 0.000000846 61 1 0.000012140 -0.000001043 -0.000015381 62 7 0.000020696 -0.000014061 -0.000010599 63 1 -0.000012619 0.000015304 -0.000001020 64 1 0.000005586 0.000005665 -0.000018665 65 6 0.000005862 -0.000096358 -0.000082075 66 8 0.000001166 0.000020470 0.000029110 67 6 -0.000003371 0.000017049 0.000021980 68 1 -0.000006277 -0.000002395 0.000007275 69 1 0.000006133 0.000000865 0.000011126 70 1 0.000009838 -0.000000760 -0.000006022 71 7 0.000025963 -0.000045208 0.000067032 72 1 0.000025298 -0.000020308 -0.000006178 73 1 0.000005954 -0.000018112 -0.000000642 74 6 0.000054387 0.000045784 0.000057569 75 8 -0.000014903 -0.000021511 -0.000018621 76 6 -0.000016544 0.000003374 -0.000004484 77 1 0.000002198 -0.000017196 -0.000011447 78 1 0.000001177 -0.000005341 -0.000013485 79 1 -0.000013853 -0.000002888 -0.000018594 80 7 0.000020229 0.000005040 -0.000001818 81 1 -0.000012130 0.000003272 -0.000003879 82 1 -0.000006896 0.000002717 -0.000007271 83 6 0.000047521 0.000009677 -0.000019758 84 8 -0.000040444 -0.000006176 0.000034301 85 6 -0.000045689 -0.000016208 -0.000008750 86 1 0.000004735 0.000015619 0.000003267 87 1 0.000028877 -0.000005331 0.000001375 88 1 0.000020382 0.000003413 0.000007355 89 7 0.000009561 -0.000003663 0.000019168 90 1 0.000003637 -0.000010091 -0.000003552 91 1 -0.000000689 0.000002240 0.000002698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155472 RMS 0.000029831 Leave Link 716 at Sun Jan 5 01:53:02 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 0.000310420 RMS 0.000040631 Search for a local minimum. Step number 104 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40631D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 82 83 84 87 86 89 90 92 91 93 85 94 95 96 97 98 99 100 101 102 103 104 DE= -4.27D-06 DEPred=-3.34D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 3.7941D-01 9.9864D-02 Trust test= 1.28D+00 RLast= 3.33D-02 DXMaxT set to 2.26D-01 ITU= 1 1 1 1 -1 1 -1 1 -1 0 0 0 -1 -1 0 0 0 0 0 1 ITU= 1 1 1 -1 -1 1 1 1 0 0 1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 ITU= 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 1 Eigenvalues --- 0.00001 0.00063 0.00102 0.00205 0.00244 Eigenvalues --- 0.00329 0.00352 0.00387 0.00407 0.00452 Eigenvalues --- 0.00512 0.00538 0.00579 0.00627 0.00665 Eigenvalues --- 0.00673 0.00784 0.00816 0.00895 0.00974 Eigenvalues --- 0.01017 0.01169 0.01222 0.01323 0.01384 Eigenvalues --- 0.01451 0.01487 0.01493 0.01627 0.01653 Eigenvalues --- 0.01799 0.01832 0.01918 0.02023 0.02074 Eigenvalues --- 0.02083 0.02164 0.02171 0.02185 0.02234 Eigenvalues --- 0.02287 0.02317 0.02357 0.02376 0.02460 Eigenvalues --- 0.02474 0.02493 0.02508 0.02523 0.02551 Eigenvalues --- 0.02714 0.02973 0.03127 0.03313 0.03412 Eigenvalues --- 0.03505 0.03694 0.03772 0.03875 0.04081 Eigenvalues --- 0.04203 0.04263 0.04373 0.04628 0.04816 Eigenvalues --- 0.04895 0.05053 0.05228 0.05340 0.05403 Eigenvalues --- 0.05462 0.05596 0.05871 0.05969 0.06092 Eigenvalues --- 0.06229 0.06382 0.06467 0.06641 0.06729 Eigenvalues --- 0.06808 0.06947 0.06978 0.07012 0.07405 Eigenvalues --- 0.07563 0.07570 0.07602 0.07747 0.07873 Eigenvalues --- 0.08455 0.09519 0.09644 0.09675 0.10573 Eigenvalues --- 0.10800 0.11447 0.11597 0.11711 0.12495 Eigenvalues --- 0.12997 0.13614 0.13841 0.14343 0.14510 Eigenvalues --- 0.14796 0.15002 0.15280 0.15492 0.15673 Eigenvalues --- 0.15793 0.15875 0.15913 0.15921 0.15962 Eigenvalues --- 0.15973 0.15983 0.15986 0.15994 0.15996 Eigenvalues --- 0.16001 0.16003 0.16011 0.16015 0.16017 Eigenvalues --- 0.16037 0.16044 0.16073 0.16087 0.16105 Eigenvalues --- 0.16117 0.16126 0.16217 0.16365 0.16643 Eigenvalues --- 0.16792 0.16997 0.17574 0.18066 0.18248 Eigenvalues --- 0.18598 0.19550 0.19947 0.20145 0.21162 Eigenvalues --- 0.21362 0.21791 0.22062 0.22173 0.22560 Eigenvalues --- 0.22770 0.23047 0.23432 0.23452 0.23697 Eigenvalues --- 0.23774 0.23949 0.24206 0.24684 0.24913 Eigenvalues --- 0.24947 0.25017 0.25135 0.25206 0.25215 Eigenvalues --- 0.25270 0.25429 0.25522 0.25764 0.25873 Eigenvalues --- 0.25998 0.26697 0.26930 0.28501 0.29058 Eigenvalues --- 0.29210 0.29525 0.29650 0.29939 0.30386 Eigenvalues --- 0.30827 0.31543 0.31547 0.31572 0.31777 Eigenvalues --- 0.31880 0.32216 0.33369 0.33584 0.33626 Eigenvalues --- 0.34704 0.34726 0.34788 0.34803 0.34806 Eigenvalues --- 0.34810 0.34813 0.34815 0.34817 0.34822 Eigenvalues --- 0.34839 0.34893 0.35399 0.35744 0.35858 Eigenvalues --- 0.35897 0.35948 0.36013 0.36023 0.36035 Eigenvalues --- 0.36084 0.36091 0.36110 0.36119 0.36129 Eigenvalues --- 0.36138 0.36374 0.36449 0.36563 0.36814 Eigenvalues --- 0.38651 0.39720 0.42630 0.44304 0.44822 Eigenvalues --- 0.45197 0.45955 0.45972 0.45979 0.45984 Eigenvalues --- 0.46015 0.46048 0.46388 0.46690 0.47915 Eigenvalues --- 0.48226 0.50819 0.51189 0.51278 0.51361 Eigenvalues --- 0.51430 0.51515 0.52484 0.53424 0.54078 Eigenvalues --- 0.54418 0.54877 0.55278 0.55885 0.56087 Eigenvalues --- 0.56352 0.57186 0.57857 0.58560 0.62584 Eigenvalues --- 0.75533 0.91218 0.91476 0.92067 0.93607 Eigenvalues --- 0.95643 0.97505 0.97871 1.01908 1.40726 Eigenvalues --- 1.65326 2.89021 Eigenvalue 1 is 9.48D-06 Eigenvector: D205 D208 D207 D210 D206 1 -0.20343 -0.20328 -0.20205 -0.20191 -0.19386 D209 D3 D195 D193 D194 1 -0.19371 -0.14960 -0.14777 -0.14770 -0.14363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.41965826D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.27D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1878466606D-01 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 4.28D-06 Info= 0 Equed=N FErr= 1.72D-11 BErr= 9.16D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.88631 0.54819 -0.30116 -0.19239 -0.14347 RFO-DIIS coefs: -0.07379 0.01937 -0.04953 0.08612 0.22033 Iteration 1 RMS(Cart)= 0.01819868 RMS(Int)= 0.00002896 Iteration 2 RMS(Cart)= 0.00012455 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000469 ITry= 1 IFail=0 DXMaxC= 7.52D-02 DCOld= 1.00D+10 DXMaxT= 2.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75630 -0.00002 -0.00027 0.00013 -0.00014 2.75616 R2 1.91151 0.00002 -0.00005 0.00007 0.00002 1.91153 R3 2.57586 0.00004 0.00010 -0.00014 -0.00005 2.57581 R4 2.89574 0.00001 -0.00028 0.00016 -0.00013 2.89561 R5 2.91655 -0.00000 0.00038 -0.00019 0.00019 2.91674 R6 2.06353 0.00000 -0.00007 0.00009 0.00003 2.06356 R7 2.35207 -0.00004 -0.00011 0.00009 -0.00002 2.35205 R8 2.53053 0.00003 0.00037 -0.00036 0.00001 2.53054 R9 3.50009 -0.00006 -0.00056 0.00026 -0.00030 3.49979 R10 2.06687 -0.00001 -0.00004 0.00001 -0.00003 2.06684 R11 2.06562 0.00002 0.00003 0.00005 0.00008 2.06570 R12 4.41947 0.00006 -0.00082 0.00039 -0.00042 4.41904 R13 2.76242 -0.00010 0.00023 -0.00026 -0.00003 2.76238 R14 1.92250 -0.00001 -0.00019 0.00018 -0.00001 1.92249 R15 2.57119 -0.00006 0.00010 -0.00018 -0.00007 2.57112 R16 2.91735 0.00009 -0.00010 0.00021 0.00010 2.91745 R17 2.91375 0.00002 -0.00017 0.00016 -0.00001 2.91374 R18 2.06044 0.00001 -0.00001 0.00003 0.00001 2.06045 R19 2.32706 -0.00003 0.00024 -0.00018 0.00007 2.32713 R20 2.56396 0.00006 -0.00009 0.00007 -0.00002 2.56393 R21 3.49783 -0.00001 -0.00000 0.00015 0.00015 3.49797 R22 2.06911 -0.00002 -0.00002 -0.00003 -0.00005 2.06906 R23 2.06401 -0.00000 0.00014 -0.00014 -0.00001 2.06400 R24 4.40922 0.00003 0.00050 -0.00060 -0.00009 4.40913 R25 2.74924 -0.00000 -0.00008 0.00002 -0.00006 2.74918 R26 1.91192 0.00000 -0.00000 -0.00001 -0.00001 1.91191 R27 2.58758 -0.00001 0.00005 -0.00011 -0.00006 2.58752 R28 2.91161 0.00000 0.00000 -0.00002 -0.00002 2.91159 R29 2.93612 0.00002 0.00000 -0.00000 0.00000 2.93612 R30 2.06798 0.00001 0.00006 -0.00005 0.00001 2.06799 R31 2.33776 -0.00000 -0.00003 0.00002 -0.00001 2.33775 R32 2.54029 -0.00000 0.00000 -0.00004 -0.00004 2.54026 R33 2.82324 -0.00002 0.00001 0.00003 0.00004 2.82328 R34 2.07339 0.00001 0.00008 -0.00003 0.00005 2.07344 R35 2.06954 -0.00001 0.00004 -0.00006 -0.00002 2.06952 R36 2.61713 -0.00004 -0.00010 0.00010 -0.00000 2.61713 R37 2.59216 0.00001 0.00006 -0.00010 -0.00004 2.59212 R38 2.55231 -0.00001 -0.00007 0.00010 0.00003 2.55234 R39 1.91267 0.00002 -0.00000 0.00003 0.00003 1.91270 R40 2.61196 0.00001 0.00021 -0.00011 0.00010 2.61206 R41 2.04119 -0.00001 -0.00002 0.00000 -0.00001 2.04118 R42 2.50553 -0.00001 -0.00006 0.00002 -0.00004 2.50549 R43 2.04026 0.00000 0.00003 -0.00002 0.00001 2.04027 R44 4.00588 0.00000 0.00037 -0.00011 0.00026 4.00615 R45 2.74389 0.00001 -0.00004 -0.00002 -0.00006 2.74383 R46 1.92914 0.00003 0.00005 0.00001 0.00006 1.92920 R47 2.58804 -0.00001 0.00012 -0.00013 -0.00001 2.58803 R48 2.91766 -0.00004 -0.00000 -0.00005 -0.00005 2.91761 R49 2.93020 -0.00004 -0.00008 0.00005 -0.00004 2.93016 R50 2.06928 0.00000 0.00001 -0.00001 -0.00001 2.06927 R51 2.32823 -0.00003 -0.00002 -0.00001 -0.00003 2.32821 R52 2.55060 0.00002 0.00003 -0.00000 0.00002 2.55063 R53 2.82272 0.00000 -0.00001 0.00004 0.00003 2.82276 R54 2.07122 -0.00001 -0.00004 0.00002 -0.00002 2.07120 R55 2.06669 0.00001 0.00008 -0.00010 -0.00002 2.06667 R56 2.61830 0.00003 -0.00000 0.00003 0.00003 2.61833 R57 2.59082 -0.00003 -0.00003 0.00007 0.00003 2.59085 R58 2.55507 0.00002 -0.00005 0.00002 -0.00002 2.55505 R59 1.91258 -0.00002 -0.00004 0.00003 -0.00001 1.91257 R60 2.61264 -0.00005 -0.00002 -0.00004 -0.00006 2.61259 R61 2.03900 -0.00000 -0.00000 0.00000 0.00000 2.03900 R62 2.50662 -0.00000 0.00008 -0.00003 0.00004 2.50667 R63 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04001 R64 4.01051 0.00002 0.00029 0.00044 0.00073 4.01124 R65 2.32936 -0.00001 0.00009 -0.00005 0.00004 2.32940 R66 2.86995 0.00000 -0.00001 0.00004 0.00003 2.86998 R67 2.06758 0.00000 0.00002 0.00002 0.00004 2.06762 R68 2.06580 0.00000 0.00001 -0.00002 -0.00000 2.06580 R69 2.06959 -0.00000 -0.00006 0.00002 -0.00004 2.06955 R70 1.90892 -0.00001 0.00005 -0.00006 -0.00001 1.90891 R71 1.91401 0.00000 -0.00002 0.00003 0.00001 1.91401 R72 2.33240 0.00003 -0.00008 0.00012 0.00003 2.33243 R73 2.87371 -0.00000 0.00001 -0.00002 -0.00002 2.87370 R74 2.06886 -0.00000 0.00001 -0.00002 -0.00001 2.06885 R75 2.06630 -0.00000 -0.00000 0.00001 0.00000 2.06631 R76 2.06914 0.00000 -0.00003 0.00004 0.00000 2.06914 R77 1.92313 0.00001 -0.00016 0.00014 -0.00002 1.92311 R78 1.91172 0.00001 -0.00002 0.00001 -0.00001 1.91170 R79 2.32509 0.00001 -0.00000 0.00005 0.00004 2.32513 R80 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-0.00003 -0.00262 -0.00040 -0.00301 2.26798 D104 -2.92586 -0.00004 -0.00237 0.00025 -0.00211 -2.92797 D105 0.23454 -0.00003 -0.00260 -0.00030 -0.00290 0.23164 D106 -3.11742 0.00002 -0.00062 0.00001 -0.00060 -3.11802 D107 0.03604 0.00000 -0.00057 0.00002 -0.00055 0.03549 D108 0.00955 0.00001 -0.00043 0.00044 0.00001 0.00956 D109 -3.12017 -0.00000 -0.00038 0.00045 0.00006 -3.12011 D110 3.11450 -0.00002 0.00021 0.00053 0.00074 3.11524 D111 -0.02221 -0.00000 0.00060 -0.00005 0.00055 -0.02166 D112 -0.01095 -0.00001 0.00001 0.00006 0.00007 -0.01088 D113 3.13552 0.00001 0.00040 -0.00052 -0.00012 3.13540 D114 -0.00479 -0.00000 0.00073 -0.00081 -0.00008 -0.00487 D115 -3.13989 -0.00001 -0.00006 0.00011 0.00006 -3.13983 D116 3.12511 0.00001 0.00069 -0.00082 -0.00013 3.12497 D117 -0.00999 0.00001 -0.00011 0.00010 0.00000 -0.00999 D118 0.00832 0.00001 0.00042 -0.00054 -0.00012 0.00820 D119 -2.94073 0.00003 0.00094 0.00025 0.00121 -2.93951 D120 -3.13774 -0.00001 0.00007 -0.00001 0.00005 -3.13769 D121 0.19640 0.00001 0.00058 0.00078 0.00138 0.19778 D122 -0.00208 -0.00001 -0.00071 0.00082 0.00012 -0.00196 D123 2.95211 -0.00003 -0.00162 0.00001 -0.00159 2.95052 D124 3.13289 -0.00000 0.00010 -0.00012 -0.00002 3.13287 D125 -0.19611 -0.00003 -0.00082 -0.00093 -0.00173 -0.19784 D126 -0.68844 0.00003 0.00113 -0.00122 -0.00009 -0.68853 D127 -3.09947 -0.00007 0.00109 -0.00153 -0.00042 -3.09990 D128 1.23347 -0.00016 -0.00148 -0.00127 -0.00275 1.23072 D129 2.68004 0.00005 0.00200 -0.00028 0.00171 2.68175 D130 0.26901 -0.00005 0.00196 -0.00059 0.00138 0.27039 D131 -1.68124 -0.00014 -0.00061 -0.00033 -0.00094 -1.68218 D132 1.52071 -0.00000 -0.00058 0.00068 0.00010 1.52080 D133 -0.65024 -0.00000 -0.00066 0.00067 0.00001 -0.65023 D134 -2.73548 0.00000 -0.00052 0.00073 0.00021 -2.73527 D135 -1.88656 -0.00000 -0.00049 0.00047 -0.00002 -1.88659 D136 2.22567 -0.00000 -0.00057 0.00046 -0.00011 2.22557 D137 0.14043 0.00000 -0.00043 0.00052 0.00009 0.14052 D138 0.11990 0.00002 -0.00056 0.00090 0.00034 0.12024 D139 -3.04925 0.00002 0.00013 -0.00008 0.00005 -3.04919 D140 2.99617 0.00002 -0.00046 0.00068 0.00022 2.99639 D141 -0.17298 0.00001 0.00023 -0.00030 -0.00007 -0.17305 D142 -3.05641 0.00005 -0.00027 0.00032 0.00005 -3.05637 D143 0.09685 0.00002 -0.00035 0.00036 0.00001 0.09687 D144 -0.85761 -0.00003 -0.00020 0.00034 0.00014 -0.85747 D145 2.29566 -0.00005 -0.00028 0.00039 0.00011 2.29576 D146 1.19332 0.00000 -0.00035 0.00023 -0.00012 1.19320 D147 -1.93660 -0.00002 -0.00043 0.00028 -0.00015 -1.93675 D148 -1.02087 0.00001 -0.00002 -0.00110 -0.00112 -1.02198 D149 1.08604 -0.00002 0.00001 -0.00089 -0.00088 1.08517 D150 3.10007 -0.00002 -0.00023 -0.00075 -0.00098 3.09909 D151 3.03769 0.00001 -0.00020 -0.00105 -0.00125 3.03644 D152 -1.13858 -0.00002 -0.00017 -0.00084 -0.00101 -1.13959 D153 0.87544 -0.00002 -0.00041 -0.00070 -0.00111 0.87433 D154 1.03051 0.00001 -0.00009 -0.00104 -0.00113 1.02938 D155 3.13742 -0.00002 -0.00006 -0.00083 -0.00089 3.13654 D156 -1.13174 -0.00002 -0.00030 -0.00069 -0.00099 -1.13273 D157 -0.00743 0.00000 -0.00041 -0.00007 -0.00048 -0.00791 D158 3.11099 0.00002 0.00035 0.00005 0.00040 3.11139 D159 -3.13690 -0.00002 -0.00050 -0.00002 -0.00052 -3.13742 D160 -0.01848 -0.00001 0.00026 0.00010 0.00036 -0.01812 D161 -1.42092 -0.00009 -0.00369 0.00078 -0.00291 -1.42383 D162 1.68606 -0.00009 -0.00335 0.00042 -0.00293 1.68313 D163 2.74766 -0.00004 -0.00366 0.00061 -0.00305 2.74461 D164 -0.42855 -0.00004 -0.00332 0.00025 -0.00307 -0.43161 D165 0.70560 -0.00003 -0.00353 0.00048 -0.00305 0.70254 D166 -2.47061 -0.00003 -0.00319 0.00012 -0.00306 -2.47368 D167 3.11691 0.00002 0.00035 -0.00038 -0.00003 3.11688 D168 -0.03757 -0.00000 0.00029 -0.00014 0.00015 -0.03741 D169 0.00245 0.00002 0.00008 -0.00010 -0.00002 0.00243 D170 3.13116 -0.00000 0.00002 0.00014 0.00016 3.13132 D171 -3.11384 0.00000 -0.00033 0.00056 0.00023 -3.11361 D172 0.00218 -0.00001 0.00014 -0.00016 -0.00002 0.00216 D173 -0.00173 0.00000 -0.00003 0.00025 0.00022 -0.00151 D174 3.11430 -0.00001 0.00043 -0.00047 -0.00003 3.11426 D175 -0.00236 -0.00003 -0.00010 -0.00009 -0.00019 -0.00255 D176 3.13667 -0.00001 -0.00028 0.00022 -0.00005 3.13662 D177 -3.13124 -0.00001 -0.00004 -0.00032 -0.00037 -3.13161 D178 0.00779 0.00001 -0.00022 -0.00002 -0.00023 0.00756 D179 0.00037 -0.00002 -0.00003 -0.00031 -0.00033 0.00003 D180 -3.10122 -0.00003 -0.00144 -0.00002 -0.00144 -3.10265 D181 -3.11749 -0.00001 -0.00045 0.00036 -0.00010 -3.11759 D182 0.06411 -0.00001 -0.00187 0.00065 -0.00120 0.06291 D183 0.00123 0.00003 0.00008 0.00024 0.00032 0.00155 D184 3.10179 0.00003 0.00159 -0.00007 0.00154 3.10333 D185 -3.13773 0.00001 0.00026 -0.00007 0.00018 -3.13755 D186 -0.03717 0.00001 0.00177 -0.00038 0.00140 -0.03577 D187 1.55703 -0.00002 0.00587 0.00065 0.00651 1.56354 D188 -2.39166 0.00000 0.00526 -0.00014 0.00513 -2.38653 D189 -0.42797 -0.00013 0.00486 -0.00002 0.00483 -0.42313 D190 -1.53593 -0.00002 0.00411 0.00101 0.00511 -1.53082 D191 0.79857 -0.00000 0.00350 0.00022 0.00373 0.80230 D192 2.76226 -0.00013 0.00310 0.00033 0.00344 2.76570 D193 -2.22371 0.00001 0.00342 0.00037 0.00379 -2.21992 D194 -0.09909 0.00000 0.00326 0.00043 0.00369 -0.09540 D195 2.01977 0.00001 0.00327 0.00059 0.00385 2.02362 D196 0.91927 0.00001 0.00317 0.00045 0.00362 0.92289 D197 3.04389 0.00000 0.00301 0.00051 0.00352 3.04740 D198 -1.12044 0.00001 0.00301 0.00067 0.00368 -1.11676 D199 -2.13995 -0.00000 0.00052 -0.00087 -0.00035 -2.14029 D200 -0.01779 -0.00001 0.00039 -0.00084 -0.00045 -0.01824 D201 2.10417 -0.00000 0.00054 -0.00091 -0.00038 2.10379 D202 1.00704 -0.00001 -0.00016 -0.00020 -0.00036 1.00668 D203 3.12919 -0.00001 -0.00029 -0.00017 -0.00046 3.12873 D204 -1.03203 -0.00001 -0.00014 -0.00025 -0.00039 -1.03242 D205 -2.35058 0.00001 0.00902 0.00109 0.01010 -2.34047 D206 -0.22229 0.00001 0.00854 0.00132 0.00985 -0.21243 D207 1.88834 0.00002 0.00900 0.00137 0.01037 1.89871 D208 0.79495 -0.00001 0.00824 0.00046 0.00870 0.80365 D209 2.92324 -0.00001 0.00776 0.00069 0.00845 2.93169 D210 -1.24932 -0.00000 0.00822 0.00074 0.00897 -1.24035 D211 -1.88848 -0.00000 -0.00003 -0.00005 -0.00007 -1.88856 D212 0.22712 0.00000 -0.00014 0.00014 -0.00001 0.22711 D213 2.35769 -0.00001 -0.00010 -0.00001 -0.00011 2.35758 D214 1.22574 -0.00001 0.00066 -0.00102 -0.00036 1.22538 D215 -2.94185 -0.00000 0.00055 -0.00084 -0.00029 -2.94214 D216 -0.81127 -0.00002 0.00059 -0.00098 -0.00039 -0.81167 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.075194 0.001800 NO RMS Displacement 0.018189 0.001200 NO Predicted change in Energy=-1.722148D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:53:02 2025, MaxMem= 4026531840 cpu: 3.8 elap: 0.3 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.068326 4.836405 -0.702143 2 6 0 1.837653 4.979764 -1.471628 3 6 0 1.485073 6.470902 -1.482321 4 8 0 1.361676 7.091012 -0.410226 5 6 0 0.699120 4.131895 -0.865679 6 16 0 -0.821345 4.129499 -1.923087 7 1 0 3.149833 5.381653 0.145954 8 1 0 2.053911 4.622634 -2.480652 9 1 0 1.076132 3.110330 -0.763193 10 1 0 0.467220 4.506942 0.134559 11 7 0 -0.522720 8.991696 0.897430 12 6 0 -1.498092 8.046906 1.438591 13 6 0 -0.893347 7.197285 2.576964 14 8 0 -1.410092 7.166682 3.694343 15 6 0 -2.077988 7.211974 0.279271 16 16 0 -3.311060 5.932520 0.797834 17 1 0 0.199053 8.616072 0.286753 18 1 0 -2.283887 8.640786 1.906229 19 1 0 -2.557545 7.910259 -0.414436 20 1 0 -1.265738 6.721972 -0.262113 21 7 0 -2.737665 -3.403885 2.151056 22 6 0 -3.140004 -2.026814 1.909699 23 6 0 -3.959072 -1.860535 0.615333 24 8 0 -4.788721 -0.947248 0.526101 25 6 0 -1.871044 -1.130363 1.896164 26 6 0 -2.137724 0.328323 1.713976 27 7 0 -2.732729 1.130689 2.673242 28 6 0 -1.905962 1.164631 0.651707 29 6 0 -2.851000 2.381293 2.177025 30 7 0 -2.358758 2.436740 0.947187 31 1 0 -1.750959 -3.619730 2.209697 32 1 0 -3.810893 -1.706428 2.712712 33 1 0 -1.339560 -1.302241 2.840551 34 1 0 -1.207141 -1.458738 1.089479 35 1 0 -3.024057 0.841958 3.598565 36 1 0 -1.450034 0.935003 -0.300193 37 1 0 -3.281794 3.208623 2.720732 38 7 0 -7.358181 0.133689 -0.489250 39 6 0 -7.697690 0.286115 -1.892721 40 6 0 -8.470351 -0.906380 -2.496602 41 8 0 -8.733832 -0.930445 -3.699893 42 6 0 -6.444902 0.563495 -2.763276 43 6 0 -5.686111 1.787023 -2.365186 44 7 0 -6.024490 3.077579 -2.739003 45 6 0 -4.581265 1.933559 -1.566727 46 6 0 -5.143114 3.935583 -2.177658 47 7 0 -4.250556 3.271321 -1.455427 48 1 0 -6.488714 -0.343858 -0.248029 49 1 0 -8.380499 1.140113 -1.951984 50 1 0 -5.767150 -0.294917 -2.692083 51 1 0 -6.773927 0.621878 -3.804609 52 1 0 -6.793567 3.343329 -3.340850 53 1 0 -4.025206 1.163861 -1.054291 54 1 0 -5.178513 5.005917 -2.313720 55 30 0 -2.590133 4.061332 -0.394976 56 6 0 4.049013 3.952439 -1.040949 57 8 0 3.976148 3.234217 -2.040107 58 6 0 5.242696 3.907465 -0.103059 59 1 0 6.157006 4.040818 -0.689057 60 1 0 5.209115 4.664830 0.684532 61 1 0 5.291257 2.916909 0.361498 62 7 0 1.358986 7.062729 -2.676909 63 1 0 1.423901 6.542878 -3.540594 64 1 0 1.099972 8.040636 -2.726702 65 6 0 -0.550973 10.325689 1.163573 66 8 0 -1.393411 10.853592 1.895033 67 6 0 0.536689 11.143521 0.484859 68 1 0 1.113167 11.672350 1.250742 69 1 0 1.219676 10.543162 -0.122360 70 1 0 0.066714 11.900365 -0.151704 71 7 0 0.227096 6.498902 2.264379 72 1 0 0.709991 6.604624 1.374839 73 1 0 0.692060 5.990789 3.005342 74 6 0 -3.651823 -4.332571 2.571433 75 8 0 -4.851766 -4.065907 2.625508 76 6 0 -3.092883 -5.686747 2.961891 77 1 0 -3.708004 -6.469285 2.509581 78 1 0 -2.051136 -5.827681 2.662124 79 1 0 -3.161939 -5.797713 4.049755 80 7 0 -3.668085 -2.704165 -0.389958 81 1 0 -3.044559 -3.487306 -0.250624 82 1 0 -4.183562 -2.644389 -1.258229 83 6 0 -7.990787 0.862185 0.482714 84 8 0 -8.957731 1.588798 0.245303 85 6 0 -7.442133 0.685210 1.887282 86 1 0 -8.161162 0.107171 2.479229 87 1 0 -6.476099 0.176161 1.904842 88 1 0 -7.350299 1.669828 2.355093 89 7 0 -8.833087 -1.876751 -1.631395 90 1 0 -8.599757 -1.816285 -0.650949 91 1 0 -9.364147 -2.669014 -1.966177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0680257 0.0272972 0.0239189 Leave Link 202 at Sun Jan 5 01:53:02 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7584.7443741041 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6761 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.42D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 413 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 864.661 Ang**2 GePol: Cavity volume = 973.850 Ang**3 Leave Link 301 at Sun Jan 5 01:53:02 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27074 LenP2D= 83071. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:53:03 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:53:03 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.002269 -0.002918 0.005045 Rot= 1.000000 -0.000045 0.000030 0.000129 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39334629396 Leave Link 401 at Sun Jan 5 01:53:06 2025, MaxMem= 4026531840 cpu: 67.6 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137133363. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 6754. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 6757 6659. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 6754. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 6757 6659. E= -3298.68896414498 DIIS: error= 4.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68896414498 IErMin= 1 ErrMin= 4.19D-04 ErrMax= 4.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=2.52D-03 OVMax= 3.66D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.95D-05 CP: 1.00D+00 E= -3298.68966894369 Delta-E= -0.000704798707 Rises=F Damp=F DIIS: error= 5.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68966894369 IErMin= 2 ErrMin= 5.92D-05 ErrMax= 5.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-06 BMatP= 3.89D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-01 0.107D+01 Coeff: -0.701D-01 0.107D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=2.93D-04 DE=-7.05D-04 OVMax= 7.45D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.10D-06 CP: 1.00D+00 1.09D+00 E= -3298.68967598616 Delta-E= -0.000007042470 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68967598616 IErMin= 3 ErrMin= 4.63D-05 ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-06 BMatP= 4.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-01 0.513D+00 0.525D+00 Coeff: -0.377D-01 0.513D+00 0.525D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=2.80D-04 DE=-7.04D-06 OVMax= 4.37D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 1.00D+00 1.10D+00 6.56D-01 E= -3298.68967767277 Delta-E= -0.000001686607 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68967767277 IErMin= 4 ErrMin= 2.94D-05 ErrMax= 2.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-07 BMatP= 2.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.137D+00 0.351D+00 0.523D+00 Coeff: -0.111D-01 0.137D+00 0.351D+00 0.523D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.05D-04 DE=-1.69D-06 OVMax= 1.93D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.79D-07 CP: 1.00D+00 1.10D+00 7.23D-01 6.90D-01 E= -3298.68967828136 Delta-E= -0.000000608587 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68967828136 IErMin= 5 ErrMin= 3.75D-06 ErrMax= 3.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 7.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-02 0.128D-01 0.112D+00 0.238D+00 0.639D+00 Coeff: -0.162D-02 0.128D-01 0.112D+00 0.238D+00 0.639D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.37D-07 MaxDP=4.53D-05 DE=-6.09D-07 OVMax= 4.16D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 1.11D+00 7.50D-01 7.30D-01 7.64D-01 E= -3298.68967830842 Delta-E= -0.000000027061 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68967830842 IErMin= 6 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-09 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.730D-03-0.139D-01 0.112D-01 0.570D-01 0.358D+00 0.587D+00 Coeff: 0.730D-03-0.139D-01 0.112D-01 0.570D-01 0.358D+00 0.587D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=1.15D-05 DE=-2.71D-08 OVMax= 1.42D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.93D-08 CP: 1.00D+00 1.11D+00 7.56D-01 7.41D-01 8.13D-01 CP: 6.77D-01 E= -3298.68967831415 Delta-E= -0.000000005733 Rises=F Damp=F DIIS: error= 4.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68967831415 IErMin= 7 ErrMin= 4.39D-07 ErrMax= 4.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-10 BMatP= 6.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-03-0.776D-02-0.152D-02 0.133D-01 0.138D+00 0.297D+00 Coeff-Com: 0.561D+00 Coeff: 0.466D-03-0.776D-02-0.152D-02 0.133D-01 0.138D+00 0.297D+00 Coeff: 0.561D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=3.86D-06 DE=-5.73D-09 OVMax= 4.64D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.93D-08 CP: 1.00D+00 1.11D+00 7.55D-01 7.45D-01 8.30D-01 CP: 6.90D-01 7.82D-01 E= -3298.68967831432 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68967831432 IErMin= 8 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-11 BMatP= 4.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-03-0.229D-02-0.253D-02-0.106D-02 0.238D-01 0.815D-01 Coeff-Com: 0.329D+00 0.572D+00 Coeff: 0.156D-03-0.229D-02-0.253D-02-0.106D-02 0.238D-01 0.815D-01 Coeff: 0.329D+00 0.572D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=1.27D-06 DE=-1.66D-10 OVMax= 2.25D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.65D-09 CP: 1.00D+00 1.11D+00 7.55D-01 7.46D-01 8.34D-01 CP: 7.10D-01 8.62D-01 7.25D-01 E= -3298.68967831439 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68967831439 IErMin= 9 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 8.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-04-0.136D-03-0.132D-02-0.284D-02-0.811D-02 0.136D-02 Coeff-Com: 0.108D+00 0.343D+00 0.560D+00 Coeff: 0.207D-04-0.136D-03-0.132D-02-0.284D-02-0.811D-02 0.136D-02 Coeff: 0.108D+00 0.343D+00 0.560D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.41D-09 MaxDP=5.67D-07 DE=-7.28D-11 OVMax= 6.95D-07 Error on total polarization charges = 0.01320 SCF Done: E(RB3LYP) = -3298.68967831 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0283 KE= 3.207783359667D+03 PE=-2.293817100665D+04 EE= 8.846953594560D+03 Leave Link 502 at Sun Jan 5 01:54:15 2025, MaxMem= 4026531840 cpu: 1538.9 elap: 68.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:54:15 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= 42778 NPrTT= 267116 LenC2= 27074 LenP2D= 83071. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 306 Leave Link 701 at Sun Jan 5 01:54:18 2025, MaxMem= 4026531840 cpu: 70.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:54:18 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:54:31 2025, MaxMem= 4026531840 cpu: 305.4 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.86190559D+00-8.95997109D+00-7.41030369D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000013344 0.000021521 0.000008383 2 6 -0.000050177 -0.000034414 -0.000008063 3 6 0.000000676 0.000042695 -0.000015357 4 8 0.000005779 -0.000030461 0.000015609 5 6 0.000040917 -0.000027626 -0.000024509 6 16 0.000026650 0.000039027 -0.000028672 7 1 0.000011568 -0.000006388 0.000001038 8 1 0.000001348 -0.000003802 0.000012836 9 1 -0.000008759 -0.000004234 -0.000003350 10 1 0.000000406 0.000016299 0.000010690 11 7 -0.000031201 -0.000010923 0.000137994 12 6 0.000073766 0.000095768 -0.000046009 13 6 -0.000069201 -0.000046186 0.000055893 14 8 0.000073084 -0.000014734 -0.000044680 15 6 -0.000004046 0.000015236 0.000015910 16 16 -0.000021221 0.000093151 -0.000045464 17 1 -0.000006395 0.000002664 -0.000015202 18 1 -0.000024846 -0.000001586 -0.000003055 19 1 0.000006975 0.000005014 0.000016036 20 1 -0.000013498 -0.000007802 0.000020072 21 7 0.000001357 -0.000001979 -0.000009666 22 6 -0.000005213 -0.000000732 0.000009351 23 6 0.000018722 0.000024243 -0.000003117 24 8 -0.000010987 -0.000015895 0.000016930 25 6 -0.000004034 0.000002157 -0.000017971 26 6 0.000015547 0.000008975 -0.000002368 27 7 -0.000045445 -0.000014027 -0.000034795 28 6 0.000008518 -0.000001224 -0.000031944 29 6 0.000054258 -0.000005709 0.000027522 30 7 -0.000068643 0.000014097 0.000063872 31 1 0.000001122 -0.000002876 -0.000008151 32 1 0.000007858 0.000006070 0.000001365 33 1 0.000004668 -0.000003900 0.000000920 34 1 -0.000002960 -0.000004276 -0.000001886 35 1 -0.000003928 -0.000017725 0.000009932 36 1 -0.000001744 0.000005871 -0.000000736 37 1 0.000010489 0.000005574 -0.000002316 38 7 -0.000001186 0.000029720 0.000009166 39 6 0.000018828 -0.000045116 -0.000015677 40 6 -0.000052522 0.000053651 -0.000008916 41 8 0.000015376 0.000004382 0.000007943 42 6 -0.000035460 0.000027520 0.000020081 43 6 0.000005056 -0.000004387 -0.000015170 44 7 -0.000010477 0.000001008 0.000004366 45 6 -0.000011548 0.000024661 0.000016765 46 6 -0.000002513 0.000022592 0.000057356 47 7 0.000031295 -0.000112955 -0.000091967 48 1 0.000001217 -0.000006341 -0.000002182 49 1 -0.000019121 0.000005812 -0.000002197 50 1 -0.000002704 0.000011782 0.000002781 51 1 -0.000002803 -0.000001332 -0.000008230 52 1 0.000014286 0.000000008 0.000003019 53 1 0.000002782 0.000003722 -0.000000935 54 1 -0.000002243 0.000001486 -0.000003919 55 30 -0.000028629 -0.000011518 0.000043177 56 6 0.000013609 -0.000022169 -0.000024436 57 8 0.000004805 -0.000005958 0.000016975 58 6 -0.000019159 -0.000007085 -0.000014939 59 1 0.000003415 0.000006147 -0.000008397 60 1 0.000007658 -0.000004910 0.000003276 61 1 0.000007035 -0.000004377 -0.000017175 62 7 0.000019235 -0.000014423 0.000002905 63 1 -0.000004297 0.000023329 -0.000011754 64 1 0.000006251 0.000006537 -0.000012561 65 6 -0.000023760 -0.000046872 -0.000079354 66 8 0.000018787 -0.000004571 0.000028192 67 6 0.000012752 0.000005029 0.000020989 68 1 -0.000000820 0.000003969 0.000004389 69 1 0.000005655 0.000001188 0.000009098 70 1 0.000005195 -0.000003289 -0.000001233 71 7 0.000044469 -0.000040767 0.000008241 72 1 -0.000007880 0.000007184 0.000000523 73 1 0.000009826 -0.000016192 -0.000000907 74 6 0.000003844 -0.000006870 -0.000044927 75 8 0.000004718 -0.000007733 0.000015118 76 6 0.000002647 0.000017034 0.000010708 77 1 -0.000002320 -0.000005153 -0.000008493 78 1 -0.000000040 -0.000005658 -0.000005433 79 1 -0.000009863 -0.000007791 -0.000009307 80 7 0.000003834 -0.000001455 -0.000004421 81 1 -0.000009371 -0.000005359 -0.000001577 82 1 -0.000006824 0.000001137 -0.000002519 83 6 0.000013794 -0.000024650 -0.000011934 84 8 -0.000020498 0.000003020 0.000023350 85 6 -0.000015563 -0.000012859 -0.000003695 86 1 -0.000000151 0.000015485 0.000002192 87 1 0.000008297 0.000001413 -0.000002682 88 1 0.000011693 0.000008686 0.000006575 89 7 0.000011562 -0.000001113 0.000017145 90 1 0.000002796 -0.000002955 0.000000294 91 1 0.000000971 0.000005493 0.000003274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137994 RMS 0.000025176 Leave Link 716 at Sun Jan 5 01:54:31 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000159476 RMS 0.000026919 Search for a local minimum. Step number 105 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26919D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 82 83 84 87 86 89 90 91 93 85 94 95 96 97 98 99 100 101 102 103 104 105 DE= 1.81D-06 DEPred=-1.72D-06 R=-1.05D+00 Trust test=-1.05D+00 RLast= 4.69D-02 DXMaxT set to 1.13D-01 ITU= -1 1 1 1 1 -1 1 -1 1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 1 1 1 1 -1 -1 1 1 1 0 0 1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 ITU= 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 1 Eigenvalues --- 0.00002 0.00058 0.00107 0.00145 0.00217 Eigenvalues --- 0.00322 0.00352 0.00395 0.00417 0.00449 Eigenvalues --- 0.00511 0.00525 0.00579 0.00625 0.00669 Eigenvalues --- 0.00708 0.00726 0.00878 0.00917 0.00997 Eigenvalues --- 0.01028 0.01158 0.01229 0.01310 0.01379 Eigenvalues --- 0.01427 0.01490 0.01499 0.01609 0.01632 Eigenvalues --- 0.01787 0.01842 0.01903 0.02033 0.02078 Eigenvalues --- 0.02084 0.02165 0.02188 0.02224 0.02243 Eigenvalues --- 0.02282 0.02325 0.02358 0.02376 0.02443 Eigenvalues --- 0.02463 0.02504 0.02516 0.02523 0.02565 Eigenvalues --- 0.02699 0.02991 0.03149 0.03303 0.03433 Eigenvalues --- 0.03494 0.03570 0.03754 0.03923 0.04063 Eigenvalues --- 0.04174 0.04267 0.04343 0.04611 0.04787 Eigenvalues --- 0.04915 0.05045 0.05223 0.05360 0.05411 Eigenvalues --- 0.05477 0.05600 0.05851 0.05964 0.06114 Eigenvalues --- 0.06220 0.06402 0.06445 0.06613 0.06742 Eigenvalues --- 0.06809 0.06943 0.06977 0.07011 0.07422 Eigenvalues --- 0.07564 0.07575 0.07603 0.07789 0.07891 Eigenvalues --- 0.08405 0.09486 0.09555 0.09669 0.10592 Eigenvalues --- 0.10707 0.11404 0.11606 0.11698 0.12769 Eigenvalues --- 0.13020 0.13632 0.13978 0.14121 0.14424 Eigenvalues --- 0.14823 0.15028 0.15342 0.15550 0.15586 Eigenvalues --- 0.15791 0.15860 0.15902 0.15916 0.15955 Eigenvalues --- 0.15972 0.15982 0.15986 0.15991 0.15999 Eigenvalues --- 0.15999 0.16001 0.16009 0.16012 0.16022 Eigenvalues --- 0.16024 0.16040 0.16046 0.16074 0.16096 Eigenvalues --- 0.16110 0.16137 0.16222 0.16349 0.16735 Eigenvalues --- 0.16788 0.16903 0.17553 0.18009 0.18200 Eigenvalues --- 0.18595 0.19549 0.19932 0.20179 0.20968 Eigenvalues --- 0.21327 0.21985 0.22118 0.22193 0.22568 Eigenvalues --- 0.22749 0.23047 0.23418 0.23482 0.23569 Eigenvalues --- 0.23690 0.23948 0.24196 0.24578 0.24884 Eigenvalues --- 0.24976 0.25026 0.25093 0.25164 0.25240 Eigenvalues --- 0.25291 0.25433 0.25540 0.25723 0.25842 Eigenvalues --- 0.26061 0.26668 0.27057 0.28498 0.28961 Eigenvalues --- 0.29192 0.29545 0.29634 0.29939 0.30305 Eigenvalues --- 0.30625 0.31512 0.31558 0.31597 0.31798 Eigenvalues --- 0.31873 0.32191 0.33380 0.33540 0.33641 Eigenvalues --- 0.34688 0.34733 0.34791 0.34804 0.34807 Eigenvalues --- 0.34811 0.34813 0.34815 0.34817 0.34822 Eigenvalues --- 0.34833 0.34892 0.35467 0.35783 0.35856 Eigenvalues --- 0.35910 0.35943 0.36020 0.36028 0.36044 Eigenvalues --- 0.36077 0.36095 0.36113 0.36120 0.36131 Eigenvalues --- 0.36153 0.36368 0.36463 0.36623 0.36931 Eigenvalues --- 0.38672 0.39645 0.42480 0.44285 0.44783 Eigenvalues --- 0.45240 0.45959 0.45972 0.45979 0.45985 Eigenvalues --- 0.46013 0.46046 0.46415 0.46746 0.47878 Eigenvalues --- 0.48163 0.50488 0.51157 0.51241 0.51366 Eigenvalues --- 0.51438 0.51515 0.52419 0.53390 0.54076 Eigenvalues --- 0.54405 0.54865 0.55184 0.55849 0.56037 Eigenvalues --- 0.56342 0.57190 0.57740 0.58549 0.61924 Eigenvalues --- 0.72875 0.91230 0.91480 0.91858 0.93508 Eigenvalues --- 0.95794 0.97460 0.97987 1.01840 1.43095 Eigenvalues --- 1.63240 2.44192 Eigenvalue 1 is 2.31D-05 Eigenvector: D33 D34 D3 D2 D64 1 0.21925 0.17577 0.17573 0.16998 -0.16896 D1 D35 D6 D126 D5 1 0.16721 0.15838 0.15164 -0.14926 0.14589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.20257495D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= 1.81D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7779890973D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.85D-06 Info= 0 Equed=R FErr= 1.60D-11 BErr= 7.82D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.89196 0.34333 0.42104 -0.26572 -0.13931 RFO-DIIS coefs: -0.21465 0.04329 -0.02808 -0.04364 -0.00821 Iteration 1 RMS(Cart)= 0.01741502 RMS(Int)= 0.00003427 Iteration 2 RMS(Cart)= 0.00011479 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 ITry= 1 IFail=0 DXMaxC= 7.22D-02 DCOld= 1.00D+10 DXMaxT= 1.13D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75616 0.00001 -0.00014 0.00014 0.00000 2.75616 R2 1.91153 0.00000 -0.00004 0.00004 -0.00001 1.91152 R3 2.57581 0.00003 0.00018 -0.00010 0.00008 2.57589 R4 2.89561 0.00002 -0.00009 0.00018 0.00009 2.89570 R5 2.91674 -0.00001 0.00008 -0.00023 -0.00015 2.91660 R6 2.06356 -0.00001 -0.00011 0.00007 -0.00004 2.06352 R7 2.35205 -0.00000 -0.00008 0.00002 -0.00006 2.35198 R8 2.53054 0.00002 0.00031 -0.00025 0.00007 2.53061 R9 3.49979 0.00001 -0.00016 0.00013 -0.00003 3.49976 R10 2.06684 0.00000 0.00001 -0.00001 0.00000 2.06685 R11 2.06570 0.00002 -0.00007 0.00004 -0.00003 2.06567 R12 4.41904 0.00008 -0.00161 0.00097 -0.00064 4.41840 R13 2.76238 -0.00008 0.00053 -0.00053 0.00000 2.76239 R14 1.92249 0.00000 -0.00018 0.00011 -0.00007 1.92242 R15 2.57112 -0.00004 0.00016 -0.00013 0.00003 2.57115 R16 2.91745 0.00007 -0.00042 0.00041 -0.00001 2.91744 R17 2.91374 -0.00000 -0.00035 0.00039 0.00004 2.91378 R18 2.06045 0.00002 -0.00012 0.00007 -0.00005 2.06040 R19 2.32713 -0.00007 0.00019 -0.00012 0.00007 2.32720 R20 2.56393 0.00005 -0.00032 0.00018 -0.00014 2.56380 R21 3.49797 -0.00003 0.00009 0.00004 0.00013 3.49810 R22 2.06906 -0.00001 0.00006 -0.00006 -0.00000 2.06906 R23 2.06400 -0.00002 0.00020 -0.00013 0.00008 2.06408 R24 4.40913 0.00007 0.00068 -0.00018 0.00050 4.40963 R25 2.74918 0.00001 -0.00003 0.00003 -0.00000 2.74918 R26 1.91191 0.00000 -0.00001 0.00001 -0.00000 1.91191 R27 2.58752 -0.00000 -0.00007 -0.00000 -0.00007 2.58745 R28 2.91159 -0.00002 0.00006 -0.00001 0.00005 2.91164 R29 2.93612 -0.00002 0.00001 -0.00003 -0.00002 2.93610 R30 2.06799 0.00000 0.00003 -0.00001 0.00002 2.06801 R31 2.33775 -0.00001 -0.00009 0.00004 -0.00006 2.33769 R32 2.54026 0.00000 0.00007 -0.00004 0.00003 2.54028 R33 2.82328 0.00000 -0.00002 -0.00001 -0.00003 2.82325 R34 2.07344 0.00001 0.00001 -0.00001 -0.00000 2.07344 R35 2.06952 -0.00000 0.00001 -0.00001 0.00000 2.06952 R36 2.61713 -0.00001 -0.00007 -0.00002 -0.00010 2.61703 R37 2.59212 0.00002 0.00003 -0.00002 0.00001 2.59213 R38 2.55234 -0.00000 -0.00005 -0.00000 -0.00005 2.55230 R39 1.91270 0.00002 -0.00006 0.00003 -0.00003 1.91267 R40 2.61206 0.00001 0.00002 -0.00002 -0.00000 2.61206 R41 2.04118 -0.00000 0.00001 -0.00001 -0.00000 2.04118 R42 2.50549 0.00000 0.00001 0.00000 0.00001 2.50551 R43 2.04027 0.00000 -0.00000 -0.00000 -0.00001 2.04027 R44 4.00615 0.00003 -0.00102 0.00019 -0.00084 4.00531 R45 2.74383 -0.00000 -0.00007 0.00004 -0.00003 2.74381 R46 1.92920 0.00001 0.00004 -0.00002 0.00002 1.92922 R47 2.58803 -0.00001 0.00004 -0.00012 -0.00008 2.58796 R48 2.91761 -0.00003 0.00009 -0.00007 0.00002 2.91762 R49 2.93016 -0.00001 0.00012 -0.00006 0.00007 2.93023 R50 2.06927 0.00001 -0.00004 0.00003 -0.00001 2.06926 R51 2.32821 -0.00001 -0.00001 -0.00000 -0.00001 2.32819 R52 2.55063 0.00001 -0.00000 0.00003 0.00003 2.55065 R53 2.82276 0.00001 -0.00008 0.00004 -0.00004 2.82272 R54 2.07120 -0.00000 -0.00002 0.00005 0.00002 2.07122 R55 2.06667 0.00001 0.00008 -0.00003 0.00006 2.06673 R56 2.61833 -0.00001 0.00004 0.00000 0.00005 2.61837 R57 2.59085 0.00002 -0.00013 0.00005 -0.00008 2.59077 R58 2.55505 0.00000 0.00000 0.00005 0.00005 2.55510 R59 1.91257 -0.00001 -0.00001 -0.00000 -0.00001 1.91256 R60 2.61259 -0.00002 0.00008 -0.00008 -0.00000 2.61258 R61 2.03900 0.00000 -0.00003 0.00003 -0.00000 2.03900 R62 2.50667 -0.00001 -0.00004 -0.00001 -0.00005 2.50661 R63 2.04001 -0.00000 0.00001 -0.00000 0.00000 2.04001 R64 4.01124 0.00005 -0.00094 0.00079 -0.00015 4.01109 R65 2.32940 -0.00002 0.00003 -0.00007 -0.00003 2.32937 R66 2.86998 -0.00001 -0.00002 0.00001 -0.00001 2.86997 R67 2.06762 0.00001 0.00005 0.00003 0.00007 2.06769 R68 2.06580 0.00001 -0.00001 0.00001 -0.00000 2.06580 R69 2.06955 -0.00000 -0.00008 0.00000 -0.00008 2.06947 R70 1.90891 -0.00000 0.00002 -0.00003 -0.00001 1.90891 R71 1.91401 0.00000 -0.00006 0.00003 -0.00003 1.91399 R72 2.33243 0.00000 -0.00003 0.00006 0.00003 2.33246 R73 2.87370 0.00001 0.00002 -0.00006 -0.00004 2.87366 R74 2.06885 -0.00000 0.00001 -0.00002 -0.00001 2.06884 R75 2.06631 -0.00000 -0.00001 0.00000 -0.00000 2.06630 R76 2.06914 0.00000 -0.00002 0.00003 0.00001 2.06915 R77 1.92311 -0.00000 -0.00006 0.00010 0.00004 1.92315 R78 1.91170 0.00001 -0.00002 0.00001 -0.00001 1.91170 R79 2.32513 -0.00001 0.00003 0.00000 0.00003 2.32516 R80 2.86508 -0.00000 0.00006 -0.00008 -0.00002 2.86506 R81 2.06606 0.00000 -0.00002 0.00004 0.00002 2.06608 R82 2.06574 0.00000 -0.00001 0.00002 0.00000 2.06574 R83 2.07055 -0.00000 -0.00000 -0.00002 -0.00003 2.07052 R84 1.90994 0.00000 0.00000 -0.00001 -0.00001 1.90993 R85 1.91151 0.00000 -0.00001 0.00001 -0.00000 1.91150 R86 2.32928 0.00001 0.00004 -0.00001 0.00003 2.32931 R87 2.86912 -0.00001 0.00001 -0.00003 -0.00002 2.86910 R88 2.07141 -0.00001 -0.00006 0.00000 -0.00006 2.07135 R89 2.06375 0.00001 -0.00004 0.00001 -0.00003 2.06372 R90 2.06729 0.00001 0.00007 0.00002 0.00008 2.06737 R91 1.90794 -0.00000 -0.00001 0.00000 -0.00001 1.90794 R92 1.91020 -0.00000 0.00001 -0.00001 0.00000 1.91020 A1 2.04581 0.00002 0.00035 -0.00014 0.00021 2.04602 A2 2.14087 -0.00001 -0.00000 0.00013 0.00012 2.14099 A3 2.09439 -0.00000 -0.00041 0.00006 -0.00035 2.09404 A4 1.86867 -0.00003 0.00039 -0.00024 0.00015 1.86882 A5 1.94046 -0.00001 0.00002 -0.00003 -0.00001 1.94045 A6 1.86320 -0.00000 -0.00040 0.00002 -0.00039 1.86281 A7 1.94720 0.00005 -0.00003 0.00022 0.00020 1.94740 A8 1.93626 -0.00000 0.00020 -0.00019 0.00000 1.93626 A9 1.90624 -0.00001 -0.00018 0.00021 0.00003 1.90627 A10 2.09629 -0.00005 0.00020 -0.00008 0.00012 2.09641 A11 2.04652 0.00003 -0.00028 0.00010 -0.00017 2.04634 A12 2.13990 0.00002 0.00008 -0.00004 0.00004 2.13994 A13 1.96292 0.00004 -0.00019 -0.00003 -0.00021 1.96271 A14 1.87088 -0.00003 0.00007 0.00009 0.00017 1.87105 A15 1.90418 0.00000 0.00000 0.00004 0.00004 1.90422 A16 1.91271 -0.00002 0.00012 0.00006 0.00019 1.91289 A17 1.92700 -0.00000 -0.00013 -0.00011 -0.00024 1.92675 A18 1.88373 0.00001 0.00014 -0.00005 0.00009 1.88382 A19 1.82133 0.00013 -0.00092 0.00008 -0.00084 1.82049 A20 2.04539 0.00000 0.00010 0.00005 0.00011 2.04550 A21 2.15008 0.00000 -0.00030 0.00009 -0.00024 2.14984 A22 2.08766 -0.00000 0.00026 -0.00014 0.00009 2.08775 A23 1.94690 0.00002 0.00011 -0.00005 0.00006 1.94695 A24 1.89925 0.00005 0.00042 -0.00009 0.00033 1.89959 A25 1.86253 -0.00003 -0.00053 0.00026 -0.00027 1.86226 A26 1.98639 -0.00010 0.00045 -0.00038 0.00008 1.98646 A27 1.83983 0.00005 -0.00047 0.00041 -0.00006 1.83977 A28 1.92449 0.00000 -0.00007 -0.00011 -0.00018 1.92432 A29 2.11573 0.00006 -0.00038 0.00026 -0.00013 2.11560 A30 2.02292 -0.00002 0.00056 -0.00028 0.00028 2.02320 A31 2.14454 -0.00003 -0.00017 0.00002 -0.00015 2.14439 A32 1.99784 -0.00011 -0.00017 0.00020 0.00003 1.99787 A33 1.87104 0.00007 0.00005 0.00010 0.00015 1.87120 A34 1.91339 -0.00002 0.00025 -0.00029 -0.00004 1.91335 A35 1.90345 0.00002 -0.00026 -0.00003 -0.00029 1.90316 A36 1.90092 0.00005 0.00022 -0.00017 0.00005 1.90097 A37 1.87317 -0.00000 -0.00010 0.00019 0.00009 1.87327 A38 1.77755 0.00016 0.00040 0.00013 0.00053 1.77808 A39 2.07290 -0.00001 0.00021 -0.00010 0.00011 2.07301 A40 2.10400 0.00001 0.00003 -0.00005 -0.00002 2.10398 A41 2.08131 -0.00000 -0.00002 -0.00004 -0.00006 2.08125 A42 1.96985 0.00000 -0.00002 0.00017 0.00016 1.97001 A43 1.89834 -0.00003 0.00029 -0.00016 0.00013 1.89847 A44 1.90174 0.00001 0.00001 -0.00006 -0.00006 1.90168 A45 1.94399 0.00003 -0.00031 0.00016 -0.00015 1.94384 A46 1.83273 -0.00001 0.00008 -0.00006 0.00003 1.83276 A47 1.91577 -0.00001 -0.00006 -0.00006 -0.00012 1.91564 A48 2.09069 -0.00001 -0.00011 0.00008 -0.00003 2.09066 A49 2.03248 0.00000 -0.00003 0.00001 -0.00001 2.03246 A50 2.15862 0.00001 0.00011 -0.00009 0.00002 2.15864 A51 2.00270 0.00007 -0.00014 -0.00000 -0.00015 2.00256 A52 1.87311 -0.00004 0.00023 -0.00020 0.00003 1.87314 A53 1.90554 0.00000 -0.00011 0.00023 0.00011 1.90566 A54 1.92236 -0.00002 0.00002 -0.00008 -0.00006 1.92230 A55 1.88719 -0.00002 -0.00005 0.00012 0.00007 1.88726 A56 1.86856 0.00001 0.00007 -0.00006 0.00001 1.86857 A57 2.16263 -0.00004 0.00018 -0.00031 -0.00014 2.16249 A58 2.29102 0.00004 -0.00021 0.00030 0.00009 2.29111 A59 1.82944 0.00000 0.00003 0.00001 0.00005 1.82948 A60 1.89610 0.00000 -0.00002 0.00005 0.00002 1.89612 A61 2.20386 -0.00001 0.00021 -0.00026 -0.00005 2.20381 A62 2.18316 0.00001 -0.00017 0.00021 0.00004 2.18320 A63 1.91794 -0.00001 -0.00002 -0.00006 -0.00007 1.91787 A64 2.24488 0.00001 -0.00011 0.00008 -0.00003 2.24485 A65 2.12036 -0.00000 0.00013 -0.00003 0.00010 2.12046 A66 1.92517 0.00001 0.00006 -0.00010 -0.00003 1.92513 A67 2.16452 0.00001 -0.00006 0.00016 0.00010 2.16462 A68 2.19348 -0.00001 -0.00000 -0.00007 -0.00007 2.19341 A69 1.85607 -0.00000 -0.00005 0.00009 0.00004 1.85611 A70 2.22142 -0.00001 0.00132 -0.00024 0.00108 2.22251 A71 2.18804 0.00002 -0.00103 0.00004 -0.00099 2.18705 A72 2.06763 -0.00002 0.00047 0.00003 0.00050 2.06812 A73 2.12017 0.00003 -0.00009 0.00001 -0.00009 2.12008 A74 2.06523 -0.00001 0.00028 -0.00005 0.00023 2.06546 A75 1.99764 0.00001 0.00018 -0.00010 0.00008 1.99772 A76 1.95255 -0.00003 0.00018 0.00006 0.00024 1.95279 A77 1.85458 0.00001 -0.00006 0.00003 -0.00003 1.85455 A78 1.89960 0.00001 -0.00023 -0.00001 -0.00024 1.89936 A79 1.84330 -0.00001 -0.00017 0.00009 -0.00008 1.84322 A80 1.91124 0.00002 0.00010 -0.00006 0.00003 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0.00001 0.00760 0.00015 0.00776 -2.21216 D194 -0.09540 0.00001 0.00731 0.00016 0.00747 -0.08793 D195 2.02362 0.00001 0.00742 0.00037 0.00779 2.03141 D196 0.92289 0.00000 0.00710 0.00030 0.00740 0.93029 D197 3.04740 0.00000 0.00681 0.00030 0.00711 3.05452 D198 -1.11676 0.00001 0.00691 0.00052 0.00743 -1.10933 D199 -2.14029 -0.00000 0.00064 -0.00105 -0.00041 -2.14070 D200 -0.01824 -0.00000 0.00062 -0.00109 -0.00047 -0.01872 D201 2.10379 -0.00000 0.00063 -0.00100 -0.00038 2.10341 D202 1.00668 -0.00001 0.00012 -0.00044 -0.00032 1.00636 D203 3.12873 -0.00001 0.00010 -0.00048 -0.00038 3.12834 D204 -1.03242 -0.00001 0.00011 -0.00040 -0.00029 -1.03271 D205 -2.34047 -0.00001 0.00091 0.00056 0.00147 -2.33900 D206 -0.21243 -0.00000 0.00063 0.00072 0.00135 -0.21108 D207 1.89871 0.00000 0.00069 0.00078 0.00148 1.90019 D208 0.80365 0.00001 0.00131 0.00014 0.00145 0.80510 D209 2.93169 0.00001 0.00103 0.00029 0.00133 2.93302 D210 -1.24035 0.00002 0.00110 0.00035 0.00145 -1.23890 D211 -1.88856 -0.00001 -0.00795 0.00033 -0.00762 -1.89618 D212 0.22711 -0.00000 -0.00759 0.00058 -0.00701 0.22010 D213 2.35758 -0.00001 -0.00773 0.00040 -0.00732 2.35026 D214 1.22538 -0.00001 -0.00712 -0.00010 -0.00723 1.21816 D215 -2.94214 0.00000 -0.00676 0.00015 -0.00661 -2.94875 D216 -0.81167 -0.00001 -0.00690 -0.00003 -0.00693 -0.81859 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.072172 0.001800 NO RMS Displacement 0.017435 0.001200 NO Predicted change in Energy=-4.519408D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:54:31 2025, MaxMem= 4026531840 cpu: 3.8 elap: 0.3 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.061726 4.820023 -0.706571 2 6 0 1.832799 4.973562 -1.476882 3 6 0 1.487358 6.466452 -1.480126 4 8 0 1.359391 7.080155 -0.404923 5 6 0 0.689510 4.127718 -0.877289 6 16 0 -0.829925 4.140184 -1.936079 7 1 0 3.142744 5.356204 0.147329 8 1 0 2.049078 4.620846 -2.487431 9 1 0 1.061104 3.103582 -0.780832 10 1 0 0.458434 4.497751 0.124987 11 7 0 -0.518496 8.985500 0.911332 12 6 0 -1.501456 8.042413 1.441628 13 6 0 -0.905766 7.179752 2.574951 14 8 0 -1.426407 7.143464 3.690392 15 6 0 -2.083454 7.220703 0.273919 16 16 0 -3.325384 5.944214 0.778704 17 1 0 0.204120 8.610175 0.301534 18 1 0 -2.284804 8.637562 1.911689 19 1 0 -2.557433 7.927480 -0.415003 20 1 0 -1.272735 6.730509 -0.269661 21 7 0 -2.727350 -3.387053 2.159632 22 6 0 -3.132967 -2.011634 1.914383 23 6 0 -3.953834 -1.850984 0.620413 24 8 0 -4.785050 -0.939363 0.529162 25 6 0 -1.866116 -1.112295 1.896625 26 6 0 -2.136564 0.345076 1.709645 27 7 0 -2.732938 1.149040 2.666645 28 6 0 -1.907422 1.178485 0.644526 29 6 0 -2.854792 2.397677 2.166422 30 7 0 -2.363210 2.450404 0.936193 31 1 0 -1.740140 -3.600623 2.218080 32 1 0 -3.803612 -1.690211 2.717200 33 1 0 -1.333458 -1.279540 2.841181 34 1 0 -1.202051 -1.441861 1.090558 35 1 0 -3.023469 0.862404 3.592854 36 1 0 -1.451317 0.946873 -0.306809 37 1 0 -3.287431 3.225706 2.707589 38 7 0 -7.356710 0.131094 -0.493446 39 6 0 -7.697389 0.278621 -1.897142 40 6 0 -8.462560 -0.919885 -2.498681 41 8 0 -8.727710 -0.946907 -3.701534 42 6 0 -6.446692 0.562174 -2.768776 43 6 0 -5.693125 1.789047 -2.371137 44 7 0 -6.040930 3.078911 -2.738728 45 6 0 -4.584732 1.939312 -1.578382 46 6 0 -5.161347 3.940090 -2.179373 47 7 0 -4.260971 3.278548 -1.464437 48 1 0 -6.484477 -0.340741 -0.250931 49 1 0 -8.385675 1.128095 -1.957911 50 1 0 -5.764646 -0.292909 -2.698350 51 1 0 -6.776958 0.618988 -3.809833 52 1 0 -6.814951 3.342388 -3.335201 53 1 0 -4.021482 1.171163 -1.071510 54 1 0 -5.203664 5.010669 -2.311484 55 30 0 -2.598960 4.071446 -0.408800 56 6 0 4.041452 3.937621 -1.052324 57 8 0 3.969177 3.229412 -2.058626 58 6 0 5.233510 3.881628 -0.112972 59 1 0 6.148514 4.026974 -0.695094 60 1 0 5.196221 4.626638 0.686150 61 1 0 5.284325 2.884101 0.336068 62 7 0 1.373317 7.066764 -2.671727 63 1 0 1.444871 6.552920 -3.538472 64 1 0 1.121799 8.046824 -2.717144 65 6 0 -0.543308 10.318386 1.183380 66 8 0 -1.388104 10.846067 1.912303 67 6 0 0.551214 11.135380 0.514805 68 1 0 1.124791 11.658838 1.286524 69 1 0 1.235893 10.535395 -0.090872 70 1 0 0.087710 11.896624 -0.121259 71 7 0 0.211131 6.476649 2.260578 72 1 0 0.696961 6.584832 1.372913 73 1 0 0.669572 5.958512 2.998653 74 6 0 -3.639092 -4.316454 2.583547 75 8 0 -4.839560 -4.052206 2.638149 76 6 0 -3.076886 -5.668351 2.977166 77 1 0 -3.689985 -6.453393 2.526423 78 1 0 -2.034751 -5.807404 2.677867 79 1 0 -3.145916 -5.777120 4.065238 80 7 0 -3.662289 -2.697161 -0.382591 81 1 0 -3.036750 -3.478409 -0.241709 82 1 0 -4.178554 -2.640896 -1.250627 83 6 0 -7.995712 0.855494 0.477335 84 8 0 -8.968428 1.573921 0.238513 85 6 0 -7.446266 0.685230 1.882412 86 1 0 -8.164257 0.108697 2.477023 87 1 0 -6.479228 0.178197 1.901992 88 1 0 -7.355975 1.672020 2.346028 89 7 0 -8.816494 -1.892365 -1.632176 90 1 0 -8.581786 -1.829689 -0.652201 91 1 0 -9.341810 -2.689016 -1.965608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679465 0.0273376 0.0239602 Leave Link 202 at Sun Jan 5 01:54:31 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7586.3824236660 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6769 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.98D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 433 GePol: Fraction of low-weight points (<1% of avg) = 6.40% GePol: Cavity surface area = 864.623 Ang**2 GePol: Cavity volume = 973.996 Ang**3 Leave Link 301 at Sun Jan 5 01:54:31 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27087 LenP2D= 83103. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:54:32 2025, MaxMem= 4026531840 cpu: 21.8 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:54:32 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.002124 0.003038 -0.003538 Rot= 1.000000 0.000090 -0.000016 -0.000128 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39344658618 Leave Link 401 at Sun Jan 5 01:54:35 2025, MaxMem= 4026531840 cpu: 67.6 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137458083. Iteration 1 A*A^-1 deviation from unit magnitude is 1.98D-14 for 2523. Iteration 1 A*A^-1 deviation from orthogonality is 8.08D-15 for 4638 1678. Iteration 1 A^-1*A deviation from unit magnitude is 1.98D-14 for 2523. Iteration 1 A^-1*A deviation from orthogonality is 6.97D-15 for 5818 1962. E= -3298.68885564843 DIIS: error= 4.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68885564843 IErMin= 1 ErrMin= 4.00D-04 ErrMax= 4.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-04 BMatP= 4.38D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 RMSDP=4.27D-05 MaxDP=2.82D-03 OVMax= 3.84D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.27D-05 CP: 1.00D+00 E= -3298.68967149910 Delta-E= -0.000815850668 Rises=F Damp=F DIIS: error= 6.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68967149910 IErMin= 2 ErrMin= 6.59D-05 ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-06 BMatP= 4.38D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-01 0.107D+01 Coeff: -0.719D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.53D-06 MaxDP=2.93D-04 DE=-8.16D-04 OVMax= 6.65D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.30D-06 CP: 1.00D+00 1.09D+00 E= -3298.68968090252 Delta-E= -0.000009403417 Rises=F Damp=F DIIS: error= 3.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68968090252 IErMin= 3 ErrMin= 3.36D-05 ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-06 BMatP= 5.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-01 0.444D+00 0.590D+00 Coeff: -0.337D-01 0.444D+00 0.590D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=2.41D-04 DE=-9.40D-06 OVMax= 4.54D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 1.00D+00 1.10D+00 7.10D-01 E= -3298.68968202388 Delta-E= -0.000001121360 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68968202388 IErMin= 4 ErrMin= 2.91D-05 ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-07 BMatP= 1.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.135D+00 0.396D+00 0.480D+00 Coeff: -0.114D-01 0.135D+00 0.396D+00 0.480D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.32D-04 DE=-1.12D-06 OVMax= 2.44D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.76D-07 CP: 1.00D+00 1.11D+00 7.84D-01 6.64D-01 E= -3298.68968271140 Delta-E= -0.000000687522 Rises=F Damp=F DIIS: error= 5.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68968271140 IErMin= 5 ErrMin= 5.10D-06 ErrMax= 5.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-08 BMatP= 8.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02 0.134D-01 0.123D+00 0.226D+00 0.639D+00 Coeff: -0.174D-02 0.134D-01 0.123D+00 0.226D+00 0.639D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=4.54D-05 DE=-6.88D-07 OVMax= 4.78D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.50D-07 CP: 1.00D+00 1.11D+00 8.10D-01 7.01D-01 7.36D-01 E= -3298.68968274146 Delta-E= -0.000000030062 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68968274146 IErMin= 6 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-09 BMatP= 3.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.773D-03-0.142D-01 0.793D-02 0.540D-01 0.368D+00 0.584D+00 Coeff: 0.773D-03-0.142D-01 0.793D-02 0.540D-01 0.368D+00 0.584D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=1.12D-05 DE=-3.01D-08 OVMax= 1.50D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.19D-08 CP: 1.00D+00 1.11D+00 8.15D-01 7.12D-01 7.99D-01 CP: 6.65D-01 E= -3298.68968274888 Delta-E= -0.000000007423 Rises=F Damp=F DIIS: error= 4.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68968274888 IErMin= 7 ErrMin= 4.11D-07 ErrMax= 4.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-10 BMatP= 8.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-03-0.788D-02-0.274D-02 0.147D-01 0.151D+00 0.299D+00 Coeff-Com: 0.546D+00 Coeff: 0.484D-03-0.788D-02-0.274D-02 0.147D-01 0.151D+00 0.299D+00 Coeff: 0.546D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.83D-08 MaxDP=4.47D-06 DE=-7.42D-09 OVMax= 4.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.98D-08 CP: 1.00D+00 1.11D+00 8.14D-01 7.18D-01 8.15D-01 CP: 6.75D-01 7.88D-01 E= -3298.68968274957 Delta-E= -0.000000000682 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3298.68968274957 IErMin= 8 ErrMin= 2.41D-07 ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-11 BMatP= 4.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03-0.216D-02-0.274D-02-0.243D-03 0.268D-01 0.772D-01 Coeff-Com: 0.308D+00 0.593D+00 Coeff: 0.150D-03-0.216D-02-0.274D-02-0.243D-03 0.268D-01 0.772D-01 Coeff: 0.308D+00 0.593D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=1.37D-06 DE=-6.82D-10 OVMax= 1.88D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.11D+00 8.15D-01 7.18D-01 8.19D-01 CP: 6.93D-01 8.63D-01 7.56D-01 E= -3298.68968274960 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3298.68968274960 IErMin= 9 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 7.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-04-0.498D-04-0.129D-02-0.264D-02-0.843D-02-0.120D-02 Coeff-Com: 0.101D+00 0.362D+00 0.551D+00 Coeff: 0.150D-04-0.498D-04-0.129D-02-0.264D-02-0.843D-02-0.120D-02 Coeff: 0.101D+00 0.362D+00 0.551D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.54D-09 MaxDP=5.85D-07 DE=-2.91D-11 OVMax= 6.31D-07 Error on total polarization charges = 0.01321 SCF Done: E(RB3LYP) = -3298.68968275 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0283 KE= 3.207782975985D+03 PE=-2.294143383628D+04 EE= 8.848578753879D+03 Leave Link 502 at Sun Jan 5 01:55:45 2025, MaxMem= 4026531840 cpu: 1552.8 elap: 69.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:55:45 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= 42778 NPrTT= 267116 LenC2= 27087 LenP2D= 83103. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 306 Leave Link 701 at Sun Jan 5 01:55:48 2025, MaxMem= 4026531840 cpu: 70.6 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:55:48 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:56:00 2025, MaxMem= 4026531840 cpu: 305.2 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.90966217D+00-8.93982821D+00-7.02301113D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000085 0.000028257 0.000024847 2 6 -0.000101234 -0.000076462 -0.000002112 3 6 0.000032089 0.000066600 0.000015168 4 8 -0.000040677 -0.000019918 0.000024792 5 6 0.000079796 0.000026228 -0.000035028 6 16 0.000025631 0.000018472 -0.000055183 7 1 0.000010369 0.000009915 -0.000002020 8 1 0.000003043 0.000003590 0.000002072 9 1 -0.000009533 -0.000003638 0.000006781 10 1 0.000005225 -0.000005530 -0.000000008 11 7 -0.000019780 -0.000028454 0.000143347 12 6 0.000079938 0.000089651 -0.000036721 13 6 -0.000130595 -0.000022854 0.000077073 14 8 0.000068803 0.000017298 -0.000067656 15 6 0.000006504 -0.000041292 0.000036123 16 16 0.000016549 0.000030742 -0.000053894 17 1 0.000000395 -0.000004454 -0.000035701 18 1 -0.000018341 -0.000002235 -0.000001092 19 1 0.000010184 0.000011902 0.000023222 20 1 -0.000011702 -0.000001355 0.000014787 21 7 0.000003220 0.000010484 -0.000030466 22 6 -0.000021689 0.000008153 0.000020740 23 6 0.000064510 0.000045725 -0.000020348 24 8 -0.000036599 -0.000016121 0.000024422 25 6 -0.000005174 -0.000006135 -0.000014903 26 6 0.000044072 -0.000000894 -0.000017175 27 7 -0.000081770 -0.000015376 -0.000033351 28 6 0.000008489 0.000002127 -0.000018434 29 6 0.000080895 0.000005201 0.000036081 30 7 -0.000080598 0.000016394 0.000065980 31 1 0.000002222 -0.000001058 -0.000011406 32 1 0.000003247 0.000003560 -0.000003132 33 1 0.000004485 -0.000003373 -0.000001742 34 1 -0.000007815 -0.000007666 -0.000004864 35 1 0.000000347 -0.000017443 0.000008846 36 1 -0.000002955 0.000007412 -0.000002952 37 1 0.000014353 0.000007496 -0.000003486 38 7 0.000016519 0.000024186 0.000012891 39 6 -0.000008074 -0.000042960 -0.000017179 40 6 -0.000019394 0.000026925 -0.000002797 41 8 0.000000201 0.000014453 0.000006202 42 6 -0.000032816 0.000024390 0.000025446 43 6 0.000000292 0.000006046 -0.000012878 44 7 -0.000014550 -0.000000439 0.000005690 45 6 -0.000001686 0.000019206 0.000010654 46 6 0.000006223 0.000021674 0.000049848 47 7 0.000043772 -0.000136602 -0.000089925 48 1 0.000010344 -0.000014891 0.000000083 49 1 -0.000015526 0.000001727 0.000002121 50 1 0.000003852 0.000012827 0.000007584 51 1 -0.000002424 0.000005741 -0.000001369 52 1 0.000008179 -0.000003573 -0.000008572 53 1 0.000004226 0.000002840 -0.000001557 54 1 -0.000000939 -0.000000283 -0.000005225 55 30 -0.000080994 0.000042963 0.000084584 56 6 -0.000006978 -0.000052408 -0.000011929 57 8 0.000025742 0.000003413 0.000009718 58 6 -0.000014905 0.000004358 -0.000019436 59 1 0.000006515 0.000003270 -0.000007920 60 1 0.000006869 -0.000005024 -0.000001386 61 1 0.000004191 -0.000006736 -0.000016582 62 7 0.000026014 -0.000005202 -0.000004310 63 1 -0.000029444 0.000010294 -0.000004386 64 1 -0.000000480 0.000006046 -0.000002627 65 6 -0.000057164 -0.000029124 -0.000106177 66 8 0.000045724 -0.000004215 0.000036370 67 6 0.000025110 0.000000763 0.000033007 68 1 0.000002870 0.000011339 0.000003339 69 1 0.000000708 -0.000006028 0.000006422 70 1 0.000002908 -0.000007086 0.000001183 71 7 0.000057489 -0.000047107 -0.000027599 72 1 0.000018082 0.000024838 -0.000009828 73 1 0.000014242 -0.000006553 0.000002239 74 6 -0.000021966 -0.000013190 -0.000018135 75 8 0.000018387 -0.000013533 0.000005839 76 6 0.000004370 0.000012305 -0.000009050 77 1 -0.000002043 -0.000005970 -0.000004638 78 1 0.000001523 -0.000005357 -0.000003380 79 1 -0.000011814 -0.000005855 -0.000004845 80 7 0.000003029 -0.000012997 -0.000006896 81 1 -0.000011654 -0.000010573 0.000004542 82 1 -0.000010019 0.000006080 -0.000006252 83 6 -0.000007842 -0.000040291 -0.000012970 84 8 -0.000014028 0.000018891 0.000024176 85 6 -0.000005484 0.000000129 -0.000001152 86 1 0.000001672 0.000011127 -0.000000550 87 1 0.000007868 -0.000003532 -0.000009272 88 1 0.000007135 0.000008767 0.000009146 89 7 0.000004437 0.000003712 0.000011967 90 1 -0.000003258 0.000009182 0.000003536 91 1 -0.000000831 0.000007085 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143347 RMS 0.000030797 Leave Link 716 at Sun Jan 5 01:56:00 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000154751 RMS 0.000026962 Search for a local minimum. Step number 106 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26962D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 82 83 84 87 86 89 90 91 93 85 94 95 96 97 98 99 100 101 102 103 104 105 106 DE= -4.44D-06 DEPred=-4.52D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 5.64D-02 DXNew= 1.8970D-01 1.6932D-01 Trust test= 9.81D-01 RLast= 5.64D-02 DXMaxT set to 1.69D-01 ITU= 1 -1 1 1 1 1 -1 1 -1 1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 1 1 1 1 -1 -1 1 1 1 0 0 1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 ITU= 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 0 Eigenvalues --- 0.00002 0.00058 0.00105 0.00175 0.00226 Eigenvalues --- 0.00311 0.00354 0.00396 0.00412 0.00452 Eigenvalues --- 0.00489 0.00524 0.00584 0.00623 0.00680 Eigenvalues --- 0.00712 0.00720 0.00875 0.00890 0.01001 Eigenvalues --- 0.01048 0.01152 0.01228 0.01324 0.01371 Eigenvalues --- 0.01442 0.01493 0.01512 0.01614 0.01636 Eigenvalues --- 0.01780 0.01833 0.01946 0.02032 0.02079 Eigenvalues --- 0.02094 0.02170 0.02182 0.02215 0.02247 Eigenvalues --- 0.02271 0.02321 0.02357 0.02376 0.02467 Eigenvalues --- 0.02481 0.02503 0.02513 0.02532 0.02555 Eigenvalues --- 0.02753 0.02995 0.03204 0.03297 0.03417 Eigenvalues --- 0.03482 0.03661 0.03840 0.03901 0.04076 Eigenvalues --- 0.04185 0.04254 0.04374 0.04607 0.04796 Eigenvalues --- 0.04917 0.05054 0.05243 0.05355 0.05417 Eigenvalues --- 0.05479 0.05599 0.05843 0.05958 0.06108 Eigenvalues --- 0.06219 0.06396 0.06456 0.06618 0.06715 Eigenvalues --- 0.06811 0.06941 0.06981 0.07005 0.07429 Eigenvalues --- 0.07562 0.07569 0.07603 0.07799 0.07856 Eigenvalues --- 0.08466 0.09460 0.09517 0.09672 0.10394 Eigenvalues --- 0.10735 0.11380 0.11564 0.11677 0.12605 Eigenvalues --- 0.12998 0.13386 0.13696 0.14045 0.14450 Eigenvalues --- 0.14819 0.15013 0.15293 0.15405 0.15594 Eigenvalues --- 0.15805 0.15870 0.15899 0.15919 0.15955 Eigenvalues --- 0.15971 0.15980 0.15986 0.15992 0.15998 Eigenvalues --- 0.15999 0.16002 0.16010 0.16012 0.16019 Eigenvalues --- 0.16032 0.16035 0.16044 0.16074 0.16093 Eigenvalues --- 0.16118 0.16144 0.16225 0.16344 0.16679 Eigenvalues --- 0.16743 0.16869 0.17594 0.18031 0.18226 Eigenvalues --- 0.18604 0.19629 0.19787 0.20119 0.20992 Eigenvalues --- 0.21399 0.21906 0.22108 0.22311 0.22600 Eigenvalues --- 0.22770 0.23024 0.23453 0.23535 0.23656 Eigenvalues --- 0.23729 0.23939 0.24212 0.24629 0.24886 Eigenvalues --- 0.24963 0.25028 0.25118 0.25226 0.25229 Eigenvalues --- 0.25348 0.25437 0.25587 0.25757 0.25903 Eigenvalues --- 0.26137 0.26685 0.26831 0.28325 0.29071 Eigenvalues --- 0.29192 0.29604 0.29646 0.29959 0.30525 Eigenvalues --- 0.30697 0.31514 0.31563 0.31596 0.31790 Eigenvalues --- 0.31891 0.32228 0.33396 0.33569 0.33706 Eigenvalues --- 0.34688 0.34734 0.34776 0.34805 0.34806 Eigenvalues --- 0.34811 0.34812 0.34815 0.34816 0.34822 Eigenvalues --- 0.34831 0.34895 0.35399 0.35750 0.35860 Eigenvalues --- 0.35914 0.35941 0.36021 0.36032 0.36044 Eigenvalues --- 0.36084 0.36094 0.36111 0.36121 0.36135 Eigenvalues --- 0.36154 0.36392 0.36460 0.36563 0.37282 Eigenvalues --- 0.38801 0.39641 0.42299 0.44215 0.44847 Eigenvalues --- 0.45390 0.45954 0.45973 0.45982 0.45987 Eigenvalues --- 0.46015 0.46046 0.46474 0.46869 0.47751 Eigenvalues --- 0.48239 0.50548 0.51197 0.51272 0.51359 Eigenvalues --- 0.51440 0.51523 0.52405 0.53348 0.54070 Eigenvalues --- 0.54397 0.54888 0.55206 0.56034 0.56092 Eigenvalues --- 0.56357 0.57398 0.57789 0.58533 0.61928 Eigenvalues --- 0.72569 0.91052 0.91477 0.91991 0.93532 Eigenvalues --- 0.95782 0.97468 0.98017 1.01586 1.41923 Eigenvalues --- 1.65083 2.94923 Eigenvalue 1 is 2.33D-05 Eigenvector: D64 D3 D1 D2 D6 1 -0.18186 0.17693 0.16832 0.16766 0.16520 D33 D4 D5 D86 D85 1 0.16258 0.15659 0.15593 0.15417 0.14951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-6.11268108D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -4.44D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8524375805D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.31D-06 Info= 0 Equed=N FErr= 5.08D-12 BErr= 1.24D-16 DidBck=F Rises=F RFO-DIIS coefs: 1.46658 -0.40270 0.13052 -0.17705 -0.10092 RFO-DIIS coefs: -0.09689 -0.00837 0.18326 0.00705 -0.00148 Iteration 1 RMS(Cart)= 0.00377731 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 ITry= 1 IFail=0 DXMaxC= 2.12D-02 DCOld= 1.00D+10 DXMaxT= 1.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75616 0.00004 -0.00006 0.00010 0.00003 2.75620 R2 1.91152 0.00001 0.00000 0.00001 0.00001 1.91153 R3 2.57589 0.00004 0.00002 -0.00001 0.00000 2.57589 R4 2.89570 0.00006 -0.00008 0.00010 0.00002 2.89572 R5 2.91660 -0.00008 0.00014 -0.00019 -0.00005 2.91654 R6 2.06352 -0.00000 -0.00002 0.00004 0.00003 2.06355 R7 2.35198 0.00002 -0.00006 0.00005 -0.00001 2.35197 R8 2.53061 0.00002 0.00008 -0.00009 -0.00001 2.53060 R9 3.49976 0.00001 -0.00026 0.00013 -0.00013 3.49963 R10 2.06685 0.00000 -0.00001 -0.00000 -0.00001 2.06684 R11 2.06567 -0.00000 0.00001 0.00001 0.00002 2.06569 R12 4.41840 0.00004 -0.00018 0.00046 0.00028 4.41868 R13 2.76239 -0.00007 -0.00015 -0.00008 -0.00023 2.76216 R14 1.92242 0.00002 -0.00008 0.00007 -0.00001 1.92240 R15 2.57115 -0.00004 0.00002 -0.00001 0.00000 2.57115 R16 2.91744 -0.00001 -0.00005 0.00012 0.00007 2.91751 R17 2.91378 -0.00001 0.00013 0.00006 0.00018 2.91396 R18 2.06040 0.00001 -0.00001 0.00004 0.00003 2.06043 R19 2.32720 -0.00009 0.00002 -0.00007 -0.00005 2.32715 R20 2.56380 0.00008 0.00002 0.00006 0.00008 2.56388 R21 3.49810 0.00001 0.00000 -0.00000 -0.00000 3.49810 R22 2.06906 -0.00001 -0.00004 -0.00000 -0.00004 2.06902 R23 2.06408 -0.00002 0.00008 -0.00008 0.00000 2.06408 R24 4.40963 -0.00002 0.00027 -0.00017 0.00010 4.40973 R25 2.74918 0.00000 -0.00009 0.00006 -0.00003 2.74915 R26 1.91191 0.00000 0.00000 -0.00001 -0.00000 1.91190 R27 2.58745 0.00002 0.00001 0.00001 0.00002 2.58748 R28 2.91164 -0.00002 0.00003 -0.00005 -0.00002 2.91162 R29 2.93610 -0.00001 0.00004 -0.00001 0.00002 2.93612 R30 2.06801 -0.00000 0.00001 0.00000 0.00001 2.06803 R31 2.33769 0.00001 -0.00001 0.00003 0.00001 2.33770 R32 2.54028 0.00001 -0.00004 -0.00000 -0.00004 2.54024 R33 2.82325 -0.00001 -0.00002 0.00004 0.00003 2.82328 R34 2.07344 0.00000 0.00003 -0.00001 0.00002 2.07346 R35 2.06952 -0.00000 0.00003 -0.00002 0.00001 2.06954 R36 2.61703 0.00002 -0.00007 0.00006 -0.00001 2.61702 R37 2.59213 -0.00002 -0.00001 0.00000 -0.00001 2.59212 R38 2.55230 0.00002 0.00001 0.00002 0.00003 2.55233 R39 1.91267 0.00001 0.00000 0.00002 0.00003 1.91270 R40 2.61206 -0.00001 0.00005 -0.00004 0.00001 2.61207 R41 2.04118 -0.00000 -0.00001 0.00000 -0.00001 2.04117 R42 2.50551 -0.00001 0.00000 -0.00000 -0.00000 2.50550 R43 2.04027 0.00000 0.00001 -0.00001 -0.00000 2.04026 R44 4.00531 0.00001 -0.00032 0.00001 -0.00031 4.00500 R45 2.74381 0.00000 -0.00007 0.00003 -0.00004 2.74377 R46 1.92922 0.00002 -0.00001 0.00000 -0.00001 1.92921 R47 2.58796 -0.00001 -0.00002 -0.00005 -0.00007 2.58789 R48 2.91762 -0.00003 -0.00002 -0.00004 -0.00006 2.91757 R49 2.93023 -0.00000 -0.00004 0.00003 -0.00001 2.93022 R50 2.06926 0.00001 0.00002 0.00001 0.00002 2.06928 R51 2.32819 -0.00000 -0.00001 0.00001 -0.00000 2.32819 R52 2.55065 -0.00000 0.00001 -0.00002 -0.00002 2.55064 R53 2.82272 -0.00000 0.00001 0.00002 0.00002 2.82274 R54 2.07122 -0.00000 0.00003 -0.00002 0.00001 2.07123 R55 2.06673 0.00000 -0.00001 -0.00001 -0.00002 2.06671 R56 2.61837 -0.00001 0.00002 -0.00004 -0.00002 2.61836 R57 2.59077 0.00001 0.00004 0.00003 0.00006 2.59083 R58 2.55510 0.00001 -0.00003 0.00001 -0.00002 2.55508 R59 1.91256 -0.00000 0.00000 -0.00000 -0.00000 1.91256 R60 2.61258 -0.00001 -0.00003 -0.00002 -0.00006 2.61252 R61 2.03900 0.00000 0.00001 0.00000 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-0.00026 -0.00082 -2.92894 D105 0.23125 -0.00001 -0.00105 -0.00001 -0.00106 0.23019 D106 -3.11799 -0.00000 -0.00009 -0.00043 -0.00052 -3.11852 D107 0.03468 0.00001 -0.00065 0.00027 -0.00039 0.03430 D108 0.00978 -0.00001 0.00029 -0.00063 -0.00033 0.00944 D109 -3.12074 -0.00000 -0.00027 0.00007 -0.00019 -3.12093 D110 3.11539 -0.00001 0.00017 0.00017 0.00034 3.11572 D111 -0.02167 -0.00000 0.00037 -0.00002 0.00035 -0.02132 D112 -0.01094 -0.00000 -0.00025 0.00038 0.00013 -0.01081 D113 3.13519 0.00001 -0.00006 0.00019 0.00014 3.13533 D114 -0.00518 0.00003 -0.00023 0.00067 0.00044 -0.00474 D115 -3.13997 0.00000 -0.00034 0.00041 0.00008 -3.13989 D116 3.12550 0.00002 0.00032 -0.00002 0.00030 3.12580 D117 -0.00930 -0.00001 0.00022 -0.00028 -0.00006 -0.00936 D118 0.00808 0.00002 0.00012 0.00001 0.00013 0.00821 D119 -2.94021 0.00001 -0.00014 0.00038 0.00024 -2.93997 D120 -3.13767 0.00001 -0.00006 0.00018 0.00012 -3.13755 D121 0.19723 -0.00000 -0.00032 0.00055 0.00023 0.19746 D122 -0.00170 -0.00003 0.00007 -0.00042 -0.00035 -0.00204 D123 2.95163 -0.00004 0.00029 -0.00091 -0.00062 2.95101 D124 3.13296 -0.00000 0.00017 -0.00015 0.00002 3.13298 D125 -0.19690 -0.00002 0.00040 -0.00065 -0.00025 -0.19715 D126 -0.68885 -0.00004 -0.00139 0.00022 -0.00116 -0.69002 D127 -3.10033 0.00006 -0.00055 -0.00021 -0.00075 -3.10109 D128 1.23331 -0.00007 -0.00127 -0.00036 -0.00163 1.23168 D129 2.68059 -0.00004 -0.00167 0.00073 -0.00094 2.67965 D130 0.26911 0.00006 -0.00083 0.00030 -0.00053 0.26858 D131 -1.68043 -0.00007 -0.00156 0.00015 -0.00141 -1.68184 D132 1.52035 0.00000 -0.00045 0.00020 -0.00026 1.52010 D133 -0.65061 -0.00000 -0.00048 0.00017 -0.00030 -0.65091 D134 -2.73581 -0.00000 -0.00037 0.00016 -0.00021 -2.73601 D135 -1.88423 0.00000 0.00015 -0.00008 0.00007 -1.88416 D136 2.22799 -0.00000 0.00012 -0.00010 0.00002 2.22801 D137 0.14279 -0.00000 0.00023 -0.00011 0.00012 0.14291 D138 0.11955 0.00000 -0.00000 0.00010 0.00010 0.11965 D139 -3.04949 0.00002 -0.00029 0.00057 0.00029 -3.04920 D140 2.99854 0.00000 0.00063 -0.00020 0.00043 2.99897 D141 -0.17050 0.00001 0.00034 0.00028 0.00062 -0.16988 D142 -3.05823 0.00002 0.00031 -0.00016 0.00015 -3.05808 D143 0.09440 0.00002 0.00045 -0.00023 0.00022 0.09462 D144 -0.85915 -0.00002 0.00037 -0.00028 0.00009 -0.85906 D145 2.29348 -0.00002 0.00050 -0.00035 0.00015 2.29363 D146 1.19140 0.00000 0.00025 -0.00024 0.00001 1.19140 D147 -1.93916 -0.00000 0.00038 -0.00031 0.00007 -1.93909 D148 -1.01908 0.00000 -0.00019 -0.00095 -0.00114 -1.02022 D149 1.08779 -0.00001 -0.00006 -0.00097 -0.00103 1.08676 D150 3.10163 -0.00001 -0.00018 -0.00091 -0.00109 3.10054 D151 3.03926 0.00000 -0.00028 -0.00093 -0.00121 3.03804 D152 -1.13706 -0.00001 -0.00015 -0.00095 -0.00110 -1.13816 D153 0.87678 -0.00001 -0.00028 -0.00088 -0.00116 0.87562 D154 1.03241 0.00000 -0.00024 -0.00090 -0.00114 1.03127 D155 3.13928 -0.00001 -0.00011 -0.00092 -0.00103 3.13825 D156 -1.13007 -0.00001 -0.00024 -0.00085 -0.00109 -1.13116 D157 -0.00781 0.00000 -0.00036 0.00012 -0.00024 -0.00805 D158 3.11223 0.00000 0.00038 0.00005 0.00044 3.11267 D159 -3.13795 0.00000 -0.00021 0.00004 -0.00017 -3.13812 D160 -0.01791 0.00000 0.00053 -0.00002 0.00051 -0.01740 D161 -1.41823 -0.00003 -0.00269 0.00003 -0.00266 -1.42090 D162 1.68875 -0.00003 -0.00259 -0.00027 -0.00286 1.68589 D163 2.75023 -0.00001 -0.00275 0.00005 -0.00269 2.74753 D164 -0.42597 -0.00001 -0.00265 -0.00025 -0.00289 -0.42886 D165 0.70836 -0.00001 -0.00275 0.00008 -0.00267 0.70569 D166 -2.46784 -0.00001 -0.00265 -0.00022 -0.00287 -2.47071 D167 3.11685 -0.00001 0.00009 -0.00048 -0.00039 3.11646 D168 -0.03714 -0.00001 0.00037 -0.00043 -0.00006 -0.03720 D169 0.00240 -0.00001 0.00001 -0.00025 -0.00024 0.00216 D170 3.13159 -0.00001 0.00029 -0.00020 0.00009 3.13168 D171 -3.11367 0.00001 -0.00011 0.00040 0.00029 -3.11338 D172 0.00199 0.00000 0.00018 0.00005 0.00023 0.00221 D173 -0.00155 0.00001 -0.00002 0.00014 0.00012 -0.00143 D174 3.11411 -0.00000 0.00027 -0.00021 0.00006 3.11417 D175 -0.00246 0.00000 -0.00000 0.00028 0.00028 -0.00218 D176 3.13679 0.00000 -0.00012 0.00017 0.00005 3.13684 D177 -3.13182 0.00000 -0.00027 0.00023 -0.00005 -3.13186 D178 0.00743 0.00000 -0.00039 0.00012 -0.00027 0.00716 D179 0.00012 -0.00001 0.00002 0.00002 0.00004 0.00016 D180 -3.10334 -0.00002 -0.00110 -0.00085 -0.00195 -3.10529 D181 -3.11740 0.00000 -0.00025 0.00035 0.00010 -3.11730 D182 0.06233 -0.00001 -0.00137 -0.00053 -0.00189 0.06043 D183 0.00144 0.00000 -0.00001 -0.00019 -0.00020 0.00124 D184 3.10392 0.00002 0.00117 0.00073 0.00189 3.10581 D185 -3.13775 0.00000 0.00011 -0.00008 0.00004 -3.13771 D186 -0.03526 0.00002 0.00129 0.00084 0.00213 -0.03314 D187 1.55606 0.00004 0.00447 0.00074 0.00521 1.56127 D188 -2.39448 -0.00003 0.00461 0.00041 0.00502 -2.38946 D189 -0.43071 -0.00001 0.00398 0.00061 0.00459 -0.42613 D190 -1.53918 0.00003 0.00309 -0.00034 0.00275 -1.53643 D191 0.79347 -0.00005 0.00323 -0.00067 0.00256 0.79603 D192 2.75723 -0.00003 0.00260 -0.00047 0.00214 2.75937 D193 -2.21216 0.00001 0.00068 0.00055 0.00123 -2.21094 D194 -0.08793 0.00001 0.00052 0.00059 0.00111 -0.08682 D195 2.03141 0.00002 0.00058 0.00065 0.00123 2.03264 D196 0.93029 -0.00000 0.00086 -0.00007 0.00079 0.93108 D197 3.05452 -0.00000 0.00070 -0.00003 0.00068 3.05519 D198 -1.10933 0.00000 0.00076 0.00003 0.00080 -1.10853 D199 -2.14070 0.00000 -0.00318 -0.00030 -0.00348 -2.14418 D200 -0.01872 0.00001 -0.00320 -0.00019 -0.00339 -0.02211 D201 2.10341 0.00000 -0.00315 -0.00031 -0.00346 2.09995 D202 1.00636 -0.00002 -0.00295 -0.00107 -0.00402 1.00234 D203 3.12834 -0.00001 -0.00297 -0.00097 -0.00394 3.12441 D204 -1.03271 -0.00002 -0.00292 -0.00109 -0.00401 -1.03671 D205 -2.33900 -0.00000 0.00252 -0.00027 0.00225 -2.33676 D206 -0.21108 0.00000 0.00233 -0.00017 0.00216 -0.20892 D207 1.90019 0.00000 0.00252 -0.00017 0.00235 1.90254 D208 0.80510 0.00000 0.00213 0.00040 0.00254 0.80763 D209 2.93302 0.00001 0.00194 0.00051 0.00245 2.93547 D210 -1.23890 0.00001 0.00213 0.00051 0.00264 -1.23626 D211 -1.89618 -0.00001 -0.00157 -0.00035 -0.00192 -1.89810 D212 0.22010 -0.00001 -0.00140 -0.00034 -0.00173 0.21837 D213 2.35026 -0.00001 -0.00152 -0.00035 -0.00187 2.34839 D214 1.21816 0.00000 -0.00185 0.00012 -0.00173 1.21643 D215 -2.94875 0.00000 -0.00168 0.00014 -0.00154 -2.95029 D216 -0.81859 0.00000 -0.00180 0.00012 -0.00168 -0.82027 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.021160 0.001800 NO RMS Displacement 0.003776 0.001200 NO Predicted change in Energy=-1.053741D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:56:01 2025, MaxMem= 4026531840 cpu: 3.9 elap: 0.3 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.063112 4.821598 -0.706160 2 6 0 1.834291 4.974443 -1.476814 3 6 0 1.487530 6.467037 -1.479298 4 8 0 1.360007 7.080260 -0.403778 5 6 0 0.691428 4.127443 -0.878114 6 16 0 -0.827721 4.140365 -1.937188 7 1 0 3.143765 5.358295 0.147459 8 1 0 2.051115 4.622494 -2.487529 9 1 0 1.063508 3.103408 -0.782501 10 1 0 0.460117 4.496518 0.124473 11 7 0 -0.519594 8.984405 0.913699 12 6 0 -1.502823 8.040817 1.442263 13 6 0 -0.907712 7.176848 2.574942 14 8 0 -1.428557 7.139469 3.690222 15 6 0 -2.084167 7.220164 0.273358 16 16 0 -3.325736 5.942559 0.776202 17 1 0 0.203341 8.609829 0.303829 18 1 0 -2.286536 8.635443 1.912412 19 1 0 -2.558218 7.927475 -0.414934 20 1 0 -1.272997 6.730868 -0.270362 21 7 0 -2.727565 -3.387603 2.159227 22 6 0 -3.133382 -2.012330 1.913571 23 6 0 -3.954644 -1.852374 0.619779 24 8 0 -4.786205 -0.941066 0.528456 25 6 0 -1.866567 -1.112935 1.895021 26 6 0 -2.137018 0.344446 1.708017 27 7 0 -2.733660 1.148402 2.664853 28 6 0 -1.907389 1.177924 0.643064 29 6 0 -2.854818 2.397222 2.164868 30 7 0 -2.363001 2.449911 0.934733 31 1 0 -1.740318 -3.601017 2.217592 32 1 0 -3.803850 -1.690680 2.716453 33 1 0 -1.333353 -1.280157 2.839281 34 1 0 -1.202954 -1.442586 1.088606 35 1 0 -3.024705 0.861644 3.590879 36 1 0 -1.451065 0.946378 -0.308177 37 1 0 -3.287415 3.225304 2.705986 38 7 0 -7.356164 0.132977 -0.491761 39 6 0 -7.698220 0.280129 -1.895140 40 6 0 -8.466821 -0.917040 -2.494889 41 8 0 -8.733297 -0.944375 -3.697439 42 6 0 -6.447836 0.560206 -2.768340 43 6 0 -5.691945 1.786559 -2.373472 44 7 0 -6.036358 3.076050 -2.745508 45 6 0 -4.584335 1.936808 -1.579563 46 6 0 -5.155873 3.937035 -2.187294 47 7 0 -4.257911 3.275663 -1.469159 48 1 0 -6.484815 -0.340832 -0.249942 49 1 0 -8.384634 1.131133 -1.955886 50 1 0 -5.767167 -0.295914 -2.697109 51 1 0 -6.778908 0.615824 -3.809196 52 1 0 -6.808987 3.339384 -3.343845 53 1 0 -4.023450 1.169004 -1.069542 54 1 0 -5.195737 5.007295 -2.322681 55 30 0 -2.597937 4.070144 -0.411117 56 6 0 4.043225 3.939330 -1.051161 57 8 0 3.971427 3.230429 -2.056997 58 6 0 5.235425 3.884787 -0.111902 59 1 0 6.150199 4.031262 -0.694127 60 1 0 5.197393 4.629802 0.687184 61 1 0 5.287536 2.887339 0.337142 62 7 0 1.371937 7.067546 -2.670644 63 1 0 1.442272 6.553704 -3.537482 64 1 0 1.119265 8.047327 -2.715714 65 6 0 -0.546148 10.317452 1.184805 66 8 0 -1.392053 10.844671 1.912785 67 6 0 0.548269 11.135245 0.517079 68 1 0 1.118017 11.662615 1.288949 69 1 0 1.236382 10.535230 -0.084658 70 1 0 0.084758 11.893291 -0.122813 71 7 0 0.209362 6.474106 2.260204 72 1 0 0.695620 6.583181 1.372880 73 1 0 0.667392 5.954955 2.997819 74 6 0 -3.639163 -4.316976 2.583553 75 8 0 -4.839616 -4.052748 2.638496 76 6 0 -3.076919 -5.668730 2.977573 77 1 0 -3.688734 -6.453877 2.525230 78 1 0 -2.034159 -5.807143 2.680168 79 1 0 -3.148060 -5.778141 4.065430 80 7 0 -3.663404 -2.699059 -0.382857 81 1 0 -3.037769 -3.480184 -0.241700 82 1 0 -4.180205 -2.643504 -1.250622 83 6 0 -7.992259 0.859431 0.479345 84 8 0 -8.963779 1.579792 0.241436 85 6 0 -7.441054 0.689205 1.883739 86 1 0 -8.160168 0.116296 2.480471 87 1 0 -6.475810 0.178714 1.902452 88 1 0 -7.346303 1.676371 2.345707 89 7 0 -8.822177 -1.887943 -1.627212 90 1 0 -8.586160 -1.825119 -0.647563 91 1 0 -9.349386 -2.683812 -1.959523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679397 0.0273418 0.0239626 Leave Link 202 at Sun Jan 5 01:56:01 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7586.5488134594 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6771 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.19D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 439 GePol: Fraction of low-weight points (<1% of avg) = 6.48% GePol: Cavity surface area = 864.568 Ang**2 GePol: Cavity volume = 973.988 Ang**3 Leave Link 301 at Sun Jan 5 01:56:01 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27088 LenP2D= 83111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:56:02 2025, MaxMem= 4026531840 cpu: 21.8 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:56:02 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.000005 -0.000539 -0.000464 Rot= 1.000000 -0.000002 0.000002 0.000013 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39343678425 Leave Link 401 at Sun Jan 5 01:56:05 2025, MaxMem= 4026531840 cpu: 67.6 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137539323. Iteration 1 A*A^-1 deviation from unit magnitude is 1.72D-14 for 1692. Iteration 1 A*A^-1 deviation from orthogonality is 6.51D-15 for 5246 818. Iteration 1 A^-1*A deviation from unit magnitude is 1.45D-14 for 1692. Iteration 1 A^-1*A deviation from orthogonality is 7.64D-15 for 5818 1962. E= -3298.68962731429 DIIS: error= 1.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68962731429 IErMin= 1 ErrMin= 1.37D-04 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 2.89D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=7.22D-04 OVMax= 1.53D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 E= -3298.68968329690 Delta-E= -0.000055982609 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68968329690 IErMin= 2 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 2.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.747D-01 0.107D+01 Coeff: -0.747D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=9.12D-05 DE=-5.60D-05 OVMax= 2.25D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 1.10D+00 E= -3298.68968384162 Delta-E= -0.000000544722 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68968384162 IErMin= 3 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 3.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-01 0.573D+00 0.471D+00 Coeff: -0.442D-01 0.573D+00 0.471D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.95D-07 MaxDP=7.11D-05 DE=-5.45D-07 OVMax= 1.31D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.15D-07 CP: 1.00D+00 1.10D+00 6.39D-01 E= -3298.68968401947 Delta-E= -0.000000177848 Rises=F Damp=F DIIS: error= 6.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68968401947 IErMin= 4 ErrMin= 6.85D-06 ErrMax= 6.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-08 BMatP= 2.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.121D+00 0.303D+00 0.586D+00 Coeff: -0.106D-01 0.121D+00 0.303D+00 0.586D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=3.09D-05 DE=-1.78D-07 OVMax= 4.54D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.11D+00 7.30D-01 7.29D-01 E= -3298.68968405678 Delta-E= -0.000000037315 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68968405678 IErMin= 5 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 4.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02 0.135D-01 0.109D+00 0.277D+00 0.603D+00 Coeff: -0.181D-02 0.135D-01 0.109D+00 0.277D+00 0.603D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.71D-08 MaxDP=6.40D-06 DE=-3.73D-08 OVMax= 8.58D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.39D-08 CP: 1.00D+00 1.11D+00 7.45D-01 7.64D-01 7.32D-01 E= -3298.68968405877 Delta-E= -0.000000001994 Rises=F Damp=F DIIS: error= 6.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68968405877 IErMin= 6 ErrMin= 6.79D-07 ErrMax= 6.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-10 BMatP= 2.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-03-0.119D-01 0.128D-01 0.618D-01 0.338D+00 0.599D+00 Coeff: 0.621D-03-0.119D-01 0.128D-01 0.618D-01 0.338D+00 0.599D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=2.57D-06 DE=-1.99D-09 OVMax= 3.63D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 1.11D+00 7.51D-01 7.69D-01 7.82D-01 CP: 6.79D-01 E= -3298.68968405964 Delta-E= -0.000000000862 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68968405964 IErMin= 7 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-11 BMatP= 4.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-03-0.759D-02 0.111D-02 0.200D-01 0.161D+00 0.344D+00 Coeff-Com: 0.481D+00 Coeff: 0.453D-03-0.759D-02 0.111D-02 0.200D-01 0.161D+00 0.344D+00 Coeff: 0.481D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.38D-09 MaxDP=5.85D-07 DE=-8.62D-10 OVMax= 8.61D-07 Error on total polarization charges = 0.01321 SCF Done: E(RB3LYP) = -3298.68968406 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0283 KE= 3.207783037963D+03 PE=-2.294176614798D+04 EE= 8.848744612502D+03 Leave Link 502 at Sun Jan 5 01:57:03 2025, MaxMem= 4026531840 cpu: 1282.3 elap: 58.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:57:03 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 27088 LenP2D= 83111. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 306 Leave Link 701 at Sun Jan 5 01:57:06 2025, MaxMem= 4026531840 cpu: 70.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:57:06 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:57:19 2025, MaxMem= 4026531840 cpu: 305.0 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.90800860D+00-8.94070070D+00-7.07265238D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002331 0.000016400 0.000034013 2 6 -0.000076223 -0.000071289 -0.000005742 3 6 0.000043594 0.000059077 0.000010534 4 8 -0.000050873 -0.000002878 0.000035387 5 6 0.000081671 0.000038348 -0.000012126 6 16 -0.000010599 -0.000015705 -0.000062538 7 1 0.000003702 0.000013314 -0.000006954 8 1 0.000005543 0.000002863 0.000008951 9 1 -0.000010209 -0.000006853 0.000003231 10 1 -0.000002168 -0.000012842 -0.000005178 11 7 0.000006689 0.000011781 0.000064280 12 6 0.000009600 0.000010046 -0.000012527 13 6 -0.000057510 0.000006164 0.000050357 14 8 0.000035037 0.000010915 -0.000060385 15 6 0.000029864 -0.000052502 0.000052802 16 16 -0.000012890 0.000031246 -0.000041829 17 1 0.000006800 -0.000016121 -0.000031969 18 1 -0.000006807 -0.000009201 0.000007043 19 1 0.000014856 0.000019956 0.000014135 20 1 -0.000012713 -0.000002377 0.000001482 21 7 -0.000001378 -0.000012927 -0.000034932 22 6 -0.000005876 0.000019641 0.000012309 23 6 0.000027453 0.000019959 0.000000613 24 8 0.000001204 -0.000007131 0.000018681 25 6 -0.000010102 -0.000015060 -0.000016575 26 6 0.000022000 -0.000015855 -0.000023142 27 7 -0.000050781 0.000003871 0.000001347 28 6 0.000005290 0.000000271 -0.000019164 29 6 0.000033981 -0.000021723 0.000012011 30 7 -0.000046743 0.000012367 0.000062038 31 1 0.000001026 -0.000007996 -0.000011534 32 1 0.000007604 0.000005468 -0.000004219 33 1 -0.000000977 0.000007637 -0.000003494 34 1 -0.000010185 -0.000005849 -0.000001171 35 1 0.000013638 -0.000006603 0.000000487 36 1 0.000000261 0.000001579 -0.000003471 37 1 0.000011629 0.000004943 -0.000004274 38 7 -0.000001177 0.000005285 0.000011932 39 6 -0.000003047 -0.000002060 -0.000019064 40 6 -0.000011002 0.000021390 -0.000000963 41 8 -0.000001612 0.000007616 0.000003039 42 6 -0.000021483 0.000012888 -0.000000580 43 6 0.000020419 0.000004183 -0.000005961 44 7 -0.000038635 -0.000001928 0.000021941 45 6 -0.000011972 0.000014573 0.000014834 46 6 0.000013676 -0.000002446 0.000020115 47 7 0.000041811 -0.000070749 -0.000045614 48 1 0.000011308 -0.000005266 -0.000007957 49 1 -0.000012284 -0.000000636 0.000009986 50 1 -0.000001807 0.000012381 0.000010568 51 1 -0.000006147 0.000007761 -0.000001512 52 1 0.000008146 -0.000002581 -0.000007411 53 1 0.000003653 0.000000352 -0.000006651 54 1 0.000000142 0.000001768 -0.000003669 55 30 -0.000042710 0.000059872 0.000081972 56 6 0.000003755 -0.000010464 -0.000024492 57 8 0.000007432 -0.000013053 -0.000003624 58 6 -0.000012278 0.000005017 -0.000007068 59 1 0.000000374 -0.000000092 -0.000009768 60 1 0.000002011 -0.000008738 0.000000254 61 1 0.000004407 -0.000008603 -0.000014878 62 7 0.000030070 0.000002803 -0.000011536 63 1 -0.000018423 0.000013231 -0.000012227 64 1 -0.000007989 0.000004149 0.000008545 65 6 -0.000025310 -0.000015267 -0.000009442 66 8 0.000026207 -0.000015248 0.000004312 67 6 0.000023965 0.000000639 0.000013501 68 1 -0.000001199 0.000006133 0.000002860 69 1 -0.000000425 -0.000008898 -0.000000177 70 1 0.000003053 -0.000004847 -0.000001521 71 7 0.000033592 -0.000050619 -0.000025640 72 1 0.000013778 0.000028502 -0.000009186 73 1 0.000014512 -0.000001146 0.000008334 74 6 -0.000012256 0.000008919 0.000046003 75 8 0.000010124 -0.000012295 -0.000019804 76 6 0.000010468 0.000000659 -0.000038595 77 1 -0.000000177 -0.000006688 -0.000002545 78 1 0.000002654 -0.000003807 -0.000002673 79 1 -0.000012024 0.000001612 -0.000003813 80 7 0.000008603 -0.000008995 -0.000014519 81 1 -0.000010451 -0.000008599 -0.000001728 82 1 -0.000004994 0.000006536 -0.000006359 83 6 -0.000023139 -0.000021652 0.000003026 84 8 -0.000006498 0.000014764 0.000008898 85 6 0.000006365 -0.000001582 0.000008753 86 1 -0.000001955 0.000008948 -0.000000836 87 1 -0.000005376 0.000005557 -0.000007645 88 1 0.000003525 0.000006500 0.000006704 89 7 0.000003621 -0.000004877 0.000008242 90 1 0.000000033 0.000007592 0.000002538 91 1 -0.000006409 0.000008568 0.000002627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081972 RMS 0.000021544 Leave Link 716 at Sun Jan 5 01:57:19 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000347407 RMS 0.000031932 Search for a local minimum. Step number 107 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31932D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 82 83 84 87 86 89 90 91 93 85 94 95 96 97 98 99 100 101 102 103 104 105 106 107 DE= -1.31D-06 DEPred=-1.05D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 2.8475D-01 5.9415D-02 Trust test= 1.24D+00 RLast= 1.98D-02 DXMaxT set to 1.69D-01 ITU= 1 1 -1 1 1 1 1 -1 1 -1 1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 1 1 1 1 -1 -1 1 1 1 0 0 1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 1 ITU= -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 0 Eigenvalues --- 0.00003 0.00048 0.00095 0.00171 0.00225 Eigenvalues --- 0.00292 0.00347 0.00403 0.00418 0.00445 Eigenvalues --- 0.00475 0.00523 0.00587 0.00612 0.00682 Eigenvalues --- 0.00710 0.00715 0.00851 0.00894 0.01004 Eigenvalues --- 0.01064 0.01110 0.01266 0.01330 0.01369 Eigenvalues --- 0.01435 0.01492 0.01588 0.01623 0.01660 Eigenvalues --- 0.01768 0.01809 0.01960 0.02064 0.02081 Eigenvalues --- 0.02097 0.02171 0.02181 0.02208 0.02246 Eigenvalues --- 0.02275 0.02344 0.02363 0.02384 0.02466 Eigenvalues --- 0.02495 0.02502 0.02535 0.02572 0.02579 Eigenvalues --- 0.02809 0.03017 0.03198 0.03289 0.03434 Eigenvalues --- 0.03545 0.03670 0.03894 0.03929 0.04077 Eigenvalues --- 0.04187 0.04250 0.04372 0.04585 0.04805 Eigenvalues --- 0.04928 0.05052 0.05223 0.05355 0.05420 Eigenvalues --- 0.05473 0.05586 0.05876 0.05963 0.06099 Eigenvalues --- 0.06249 0.06401 0.06454 0.06623 0.06717 Eigenvalues --- 0.06841 0.06947 0.06993 0.07005 0.07471 Eigenvalues --- 0.07548 0.07569 0.07601 0.07810 0.07903 Eigenvalues --- 0.08515 0.09331 0.09508 0.09672 0.10029 Eigenvalues --- 0.10674 0.11264 0.11465 0.11676 0.12518 Eigenvalues --- 0.13008 0.13357 0.13630 0.14124 0.14463 Eigenvalues --- 0.14806 0.15128 0.15298 0.15390 0.15608 Eigenvalues --- 0.15838 0.15861 0.15891 0.15925 0.15952 Eigenvalues --- 0.15972 0.15980 0.15985 0.15992 0.15998 Eigenvalues --- 0.16001 0.16004 0.16011 0.16012 0.16018 Eigenvalues --- 0.16032 0.16043 0.16061 0.16074 0.16094 Eigenvalues --- 0.16130 0.16188 0.16232 0.16365 0.16507 Eigenvalues --- 0.16775 0.16882 0.17604 0.18001 0.18214 Eigenvalues --- 0.18590 0.19616 0.19932 0.20102 0.21036 Eigenvalues --- 0.21427 0.21844 0.22082 0.22341 0.22530 Eigenvalues --- 0.22772 0.23028 0.23473 0.23514 0.23690 Eigenvalues --- 0.23755 0.23931 0.24274 0.24672 0.24941 Eigenvalues --- 0.24961 0.25047 0.25113 0.25238 0.25261 Eigenvalues --- 0.25377 0.25577 0.25621 0.25832 0.25941 Eigenvalues --- 0.26172 0.26751 0.26932 0.28317 0.29004 Eigenvalues --- 0.29167 0.29545 0.29660 0.29984 0.30248 Eigenvalues --- 0.30761 0.31542 0.31571 0.31598 0.31784 Eigenvalues --- 0.31881 0.32281 0.33359 0.33607 0.33766 Eigenvalues --- 0.34679 0.34734 0.34777 0.34805 0.34808 Eigenvalues --- 0.34811 0.34813 0.34815 0.34816 0.34822 Eigenvalues --- 0.34833 0.34892 0.35340 0.35761 0.35860 Eigenvalues --- 0.35918 0.35940 0.36021 0.36033 0.36041 Eigenvalues --- 0.36078 0.36094 0.36111 0.36125 0.36137 Eigenvalues --- 0.36161 0.36398 0.36459 0.36491 0.37274 Eigenvalues --- 0.38945 0.39644 0.42347 0.44225 0.44874 Eigenvalues --- 0.45716 0.45951 0.45973 0.45983 0.45986 Eigenvalues --- 0.46014 0.46065 0.46613 0.47029 0.47793 Eigenvalues --- 0.48465 0.50499 0.51192 0.51262 0.51389 Eigenvalues --- 0.51434 0.51541 0.52359 0.53198 0.54067 Eigenvalues --- 0.54485 0.54912 0.55272 0.56047 0.56168 Eigenvalues --- 0.56350 0.57385 0.57816 0.58515 0.62280 Eigenvalues --- 0.72912 0.90980 0.91486 0.91885 0.93421 Eigenvalues --- 0.95664 0.97460 0.97917 1.01255 1.40708 Eigenvalues --- 1.69206 3.03479 Eigenvalue 1 is 2.61D-05 Eigenvector: D3 D1 D2 D6 D4 1 0.19499 0.18584 0.18530 0.17945 0.17031 D5 D64 D33 D86 D84 1 0.16976 -0.16405 0.16204 0.16168 0.15471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-5.76508886D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -1.31D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8216181295D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.10D-06 Info= 0 Equed=N FErr= 1.23D-11 BErr= 2.09D-16 DidBck=F Rises=F RFO-DIIS coefs: 1.37498 0.35820 -0.56801 -0.13544 -0.13710 RFO-DIIS coefs: -0.18662 0.03098 0.17345 0.07743 0.01212 Iteration 1 RMS(Cart)= 0.00369204 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 ITry= 1 IFail=0 DXMaxC= 1.89D-02 DCOld= 1.00D+10 DXMaxT= 1.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75620 0.00001 -0.00004 0.00011 0.00007 2.75627 R2 1.91153 0.00000 0.00002 -0.00001 0.00001 1.91155 R3 2.57589 0.00002 -0.00007 0.00010 0.00003 2.57591 R4 2.89572 0.00007 0.00002 0.00008 0.00010 2.89582 R5 2.91654 -0.00006 0.00013 -0.00029 -0.00017 2.91638 R6 2.06355 -0.00001 0.00003 -0.00002 0.00001 2.06356 R7 2.35197 0.00003 -0.00007 0.00008 0.00001 2.35197 R8 2.53060 0.00002 -0.00008 0.00005 -0.00003 2.53056 R9 3.49963 0.00003 -0.00015 0.00009 -0.00006 3.49957 R10 2.06684 0.00000 -0.00000 -0.00000 -0.00000 2.06684 R11 2.06569 -0.00001 0.00004 -0.00004 -0.00000 2.06569 R12 4.41868 0.00002 0.00006 0.00050 0.00056 4.41924 R13 2.76216 -0.00001 -0.00023 -0.00005 -0.00028 2.76187 R14 1.92240 0.00003 -0.00002 0.00005 0.00003 1.92243 R15 2.57115 -0.00003 0.00000 -0.00007 -0.00006 2.57109 R16 2.91751 -0.00003 0.00020 -0.00019 0.00001 2.91752 R17 2.91396 -0.00004 0.00028 -0.00004 0.00023 2.91419 R18 2.06043 0.00000 0.00001 0.00002 0.00003 2.06046 R19 2.32715 -0.00007 -0.00003 -0.00005 -0.00009 2.32706 R20 2.56388 0.00006 0.00002 0.00011 0.00012 2.56400 R21 3.49810 0.00000 0.00005 -0.00006 -0.00001 3.49809 R22 2.06902 0.00000 -0.00006 0.00003 -0.00003 2.06899 R23 2.06408 -0.00001 -0.00001 -0.00001 -0.00001 2.06406 R24 4.40973 -0.00005 0.00006 -0.00005 0.00001 4.40974 R25 2.74915 0.00001 -0.00003 0.00002 -0.00001 2.74914 R26 1.91190 0.00000 0.00000 -0.00001 -0.00001 1.91189 R27 2.58748 0.00000 -0.00005 0.00006 0.00002 2.58749 R28 2.91162 -0.00003 0.00005 -0.00009 -0.00003 2.91159 R29 2.93612 -0.00004 -0.00001 -0.00002 -0.00003 2.93609 R30 2.06803 -0.00000 -0.00001 0.00001 0.00001 2.06803 R31 2.33770 -0.00001 -0.00000 0.00002 0.00002 2.33772 R32 2.54024 0.00002 -0.00004 0.00002 -0.00002 2.54022 R33 2.82328 -0.00000 -0.00001 0.00002 0.00001 2.82329 R34 2.07346 -0.00000 0.00000 0.00002 0.00002 2.07348 R35 2.06954 -0.00001 0.00002 -0.00002 -0.00000 2.06953 R36 2.61702 0.00003 -0.00002 0.00003 0.00001 2.61703 R37 2.59212 -0.00001 -0.00002 -0.00001 -0.00003 2.59210 R38 2.55233 0.00001 0.00001 0.00003 0.00004 2.55237 R39 1.91270 -0.00000 0.00001 0.00001 0.00002 1.91272 R40 2.61207 0.00000 0.00004 -0.00003 0.00001 2.61207 R41 2.04117 0.00000 -0.00000 -0.00000 -0.00001 2.04116 R42 2.50550 -0.00001 -0.00001 -0.00000 -0.00001 2.50549 R43 2.04026 -0.00000 0.00000 -0.00001 -0.00001 2.04026 R44 4.00500 0.00003 -0.00019 -0.00023 -0.00042 4.00457 R45 2.74377 -0.00001 -0.00004 0.00001 -0.00003 2.74374 R46 1.92921 0.00001 -0.00002 0.00002 -0.00001 1.92920 R47 2.58789 0.00002 -0.00012 0.00005 -0.00007 2.58782 R48 2.91757 -0.00002 -0.00001 -0.00008 -0.00009 2.91748 R49 2.93022 0.00001 -0.00001 -0.00002 -0.00003 2.93019 R50 2.06928 0.00000 0.00003 -0.00001 0.00002 2.06931 R51 2.32819 -0.00000 -0.00001 -0.00000 -0.00001 2.32818 R52 2.55064 0.00000 0.00000 -0.00002 -0.00001 2.55062 R53 2.82274 0.00000 0.00005 -0.00003 0.00001 2.82276 R54 2.07123 -0.00000 0.00004 -0.00004 0.00000 2.07124 R55 2.06671 0.00000 -0.00005 0.00003 -0.00002 2.06669 R56 2.61836 -0.00003 0.00004 -0.00006 -0.00002 2.61833 R57 2.59083 0.00003 0.00003 0.00006 0.00008 2.59092 R58 2.55508 -0.00001 0.00003 -0.00004 -0.00001 2.55507 R59 1.91256 -0.00000 0.00001 -0.00002 -0.00001 1.91255 R60 2.61252 0.00001 -0.00008 0.00000 -0.00008 2.61245 R61 2.03901 0.00000 0.00002 -0.00000 0.00002 2.03903 R62 2.50663 -0.00000 0.00002 -0.00001 0.00001 2.50663 R63 2.04001 -0.00000 -0.00000 -0.00000 -0.00001 2.04000 R64 4.01146 0.00003 0.00023 0.00053 0.00076 4.01222 R65 2.32935 0.00001 -0.00003 -0.00000 -0.00003 2.32932 R66 2.86997 -0.00001 -0.00003 0.00001 -0.00001 2.86996 R67 2.06772 0.00000 0.00003 0.00001 0.00004 2.06776 R68 2.06580 0.00000 0.00001 -0.00001 0.00000 2.06580 R69 2.06945 0.00000 -0.00003 0.00000 -0.00002 2.06943 R70 1.90889 0.00000 -0.00003 0.00002 -0.00001 1.90888 R71 1.91399 0.00000 -0.00000 0.00001 0.00001 1.91400 R72 2.33247 -0.00002 0.00003 -0.00001 0.00002 2.33249 R73 2.87362 0.00001 -0.00008 0.00005 -0.00002 2.87360 R74 2.06881 -0.00000 -0.00005 0.00001 -0.00004 2.06878 R75 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 R76 2.06918 0.00000 0.00004 -0.00000 0.00004 2.06921 R77 1.92315 0.00002 0.00003 0.00000 0.00003 1.92318 R78 1.91169 0.00001 -0.00000 0.00001 0.00001 1.91170 R79 2.32515 -0.00001 0.00002 -0.00003 -0.00001 2.32514 R80 2.86505 -0.00000 -0.00005 0.00002 -0.00003 2.86501 R81 2.06611 0.00000 0.00006 -0.00001 0.00005 2.06615 R82 2.06574 0.00000 0.00000 -0.00001 -0.00000 2.06573 R83 2.07049 0.00000 -0.00005 0.00002 -0.00003 2.07046 R84 1.90993 0.00000 -0.00000 0.00001 0.00001 1.90994 R85 1.91151 0.00000 -0.00000 0.00001 0.00001 1.91152 R86 2.32933 0.00001 0.00000 0.00001 0.00002 2.32935 R87 2.86910 -0.00001 -0.00001 0.00001 -0.00001 2.86909 R88 2.07133 -0.00000 -0.00002 -0.00001 -0.00003 2.07130 R89 2.06374 -0.00001 0.00001 -0.00001 0.00000 2.06374 R90 2.06741 0.00001 0.00003 0.00002 0.00005 2.06746 R91 1.90793 0.00000 -0.00000 0.00000 -0.00000 1.90793 R92 1.91020 -0.00000 0.00000 -0.00000 -0.00000 1.91020 A1 2.04594 0.00001 -0.00010 0.00007 -0.00003 2.04591 A2 2.14110 -0.00002 0.00014 -0.00007 0.00007 2.14117 A3 2.09401 0.00002 -0.00003 0.00002 -0.00001 2.09401 A4 1.86878 -0.00001 0.00013 -0.00029 -0.00015 1.86862 A5 1.94057 0.00001 0.00001 0.00014 0.00015 1.94072 A6 1.86293 -0.00001 0.00004 -0.00007 -0.00003 1.86290 A7 1.94725 -0.00003 -0.00010 0.00011 0.00001 1.94725 A8 1.93625 0.00002 -0.00006 0.00006 0.00001 1.93626 A9 1.90625 0.00002 -0.00001 0.00003 0.00002 1.90627 A10 2.09637 -0.00003 0.00002 -0.00013 -0.00010 2.09626 A11 2.04629 0.00005 -0.00006 0.00011 0.00005 2.04633 A12 2.14003 -0.00001 0.00004 0.00002 0.00005 2.14008 A13 1.96250 0.00006 -0.00019 -0.00004 -0.00024 1.96227 A14 1.87112 0.00006 0.00001 0.00013 0.00013 1.87125 A15 1.90413 -0.00007 -0.00009 0.00008 -0.00002 1.90411 A16 1.91303 -0.00004 0.00025 -0.00016 0.00009 1.91312 A17 1.92685 -0.00001 0.00003 0.00005 0.00008 1.92693 A18 1.88381 -0.00000 0.00001 -0.00005 -0.00004 1.88377 A19 1.82098 -0.00019 0.00067 0.00003 0.00070 1.82168 A20 2.04556 -0.00003 0.00012 -0.00012 -0.00001 2.04555 A21 2.14993 0.00004 -0.00005 0.00022 0.00016 2.15010 A22 2.08757 -0.00001 -0.00012 -0.00010 -0.00023 2.08734 A23 1.94687 -0.00001 -0.00005 -0.00003 -0.00008 1.94679 A24 1.89974 -0.00004 0.00032 -0.00021 0.00011 1.89986 A25 1.86228 0.00002 -0.00019 0.00028 0.00009 1.86237 A26 1.98629 0.00001 -0.00010 -0.00013 -0.00023 1.98606 A27 1.83994 0.00001 0.00010 0.00009 0.00019 1.84013 A28 1.92423 0.00001 -0.00011 0.00003 -0.00007 1.92416 A29 2.11576 0.00002 0.00003 0.00017 0.00019 2.11596 A30 2.02309 -0.00005 0.00009 -0.00026 -0.00017 2.02292 A31 2.14433 0.00003 -0.00012 0.00010 -0.00002 2.14431 A32 1.99793 0.00016 -0.00024 0.00046 0.00022 1.99815 A33 1.87126 -0.00003 0.00023 -0.00025 -0.00002 1.87124 A34 1.91322 -0.00006 -0.00011 -0.00001 -0.00012 1.91310 A35 1.90312 -0.00004 -0.00001 -0.00007 -0.00008 1.90304 A36 1.90091 -0.00004 -0.00003 -0.00010 -0.00013 1.90079 A37 1.87340 0.00002 0.00019 -0.00006 0.00013 1.87353 A38 1.77869 -0.00035 0.00096 -0.00048 0.00048 1.77917 A39 2.07299 -0.00001 0.00001 -0.00004 -0.00003 2.07296 A40 2.10397 0.00001 0.00000 -0.00000 0.00000 2.10397 A41 2.08129 -0.00001 -0.00000 0.00001 0.00001 2.08129 A42 1.96993 0.00001 0.00017 -0.00026 -0.00010 1.96984 A43 1.89842 0.00001 -0.00003 -0.00002 -0.00006 1.89837 A44 1.90167 0.00000 -0.00012 0.00017 0.00005 1.90172 A45 1.94386 -0.00002 -0.00001 -0.00003 -0.00004 1.94382 A46 1.83277 0.00001 -0.00003 0.00007 0.00005 1.83281 A47 1.91574 -0.00000 0.00002 0.00009 0.00011 1.91586 A48 2.09067 -0.00003 0.00002 -0.00001 0.00000 2.09067 A49 2.03247 0.00001 0.00001 -0.00004 -0.00003 2.03244 A50 2.15865 0.00001 -0.00002 0.00006 0.00003 2.15869 A51 2.00266 0.00001 0.00006 0.00001 0.00008 2.00274 A52 1.87311 0.00000 -0.00013 0.00013 0.00001 1.87312 A53 1.90562 -0.00001 0.00011 -0.00015 -0.00004 1.90558 A54 1.92235 -0.00001 -0.00006 0.00009 0.00004 1.92239 A55 1.88720 0.00000 0.00004 -0.00010 -0.00006 1.88714 A56 1.86852 0.00000 -0.00004 0.00002 -0.00002 1.86850 A57 2.16253 0.00001 -0.00003 0.00009 0.00006 2.16259 A58 2.29109 -0.00000 0.00005 -0.00009 -0.00004 2.29104 A59 1.82947 -0.00001 -0.00001 -0.00000 -0.00001 1.82945 A60 1.89615 -0.00000 0.00005 -0.00002 0.00003 1.89618 A61 2.20376 -0.00000 -0.00003 -0.00004 -0.00007 2.20369 A62 2.18321 0.00001 -0.00002 0.00007 0.00005 2.18326 A63 1.91788 0.00001 -0.00002 0.00002 0.00000 1.91788 A64 2.24490 -0.00000 0.00003 0.00004 0.00007 2.24497 A65 2.12040 -0.00001 -0.00001 -0.00006 -0.00007 2.12033 A66 1.92509 -0.00000 -0.00006 0.00001 -0.00005 1.92504 A67 2.16467 0.00001 0.00005 0.00001 0.00006 2.16473 A68 2.19341 -0.00001 0.00000 -0.00002 -0.00001 2.19339 A69 1.85613 0.00000 0.00004 0.00000 0.00004 1.85616 A70 2.22188 -0.00008 -0.00031 -0.00082 -0.00113 2.22075 A71 2.18762 0.00008 0.00025 0.00076 0.00101 2.18862 A72 2.06810 0.00001 0.00017 -0.00022 -0.00005 2.06805 A73 2.12024 -0.00004 0.00002 0.00007 0.00009 2.12033 A74 2.06539 0.00003 -0.00007 0.00004 -0.00002 2.06538 A75 1.99782 -0.00000 0.00004 0.00006 0.00010 1.99792 A76 1.95264 0.00002 0.00003 -0.00020 -0.00016 1.95248 A77 1.85465 -0.00001 0.00004 0.00005 0.00009 1.85474 A78 1.89942 -0.00001 -0.00004 0.00009 0.00004 1.89947 A79 1.84316 0.00000 0.00007 -0.00014 -0.00006 1.84309 A80 1.91120 0.00000 -0.00015 0.00015 -0.00000 1.91120 A81 2.09907 0.00001 -0.00002 -0.00002 -0.00004 2.09904 A82 2.02542 -0.00002 0.00000 -0.00002 -0.00002 2.02540 A83 2.15864 0.00001 0.00001 0.00004 0.00006 2.15869 A84 1.99050 0.00002 -0.00004 0.00005 0.00001 1.99052 A85 1.89980 0.00001 -0.00001 -0.00004 -0.00004 1.89975 A86 1.87656 -0.00002 -0.00004 0.00004 -0.00000 1.87656 A87 1.88582 -0.00002 0.00019 -0.00013 0.00006 1.88587 A88 1.94231 0.00000 -0.00003 0.00002 -0.00001 1.94230 A89 1.86457 0.00001 -0.00007 0.00005 -0.00002 1.86456 A90 2.17402 -0.00005 0.00013 -0.00026 -0.00013 2.17389 A91 2.28084 0.00004 -0.00009 0.00020 0.00011 2.28096 A92 1.82793 0.00001 -0.00004 0.00006 0.00001 1.82794 A93 1.89642 -0.00001 0.00003 -0.00003 -0.00000 1.89642 A94 2.20266 -0.00000 0.00001 -0.00005 -0.00004 2.20262 A95 2.18404 0.00001 -0.00003 0.00007 0.00004 2.18408 A96 1.92104 -0.00001 0.00002 -0.00007 -0.00005 1.92099 A97 2.23405 0.00001 0.00003 0.00004 0.00007 2.23412 A98 2.12780 0.00001 -0.00006 0.00003 -0.00002 2.12778 A99 1.92502 0.00002 -0.00005 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-0.00037 -0.00290 -1.90100 D212 0.21837 -0.00001 -0.00221 -0.00033 -0.00255 0.21582 D213 2.34839 -0.00001 -0.00244 -0.00035 -0.00279 2.34560 D214 1.21643 0.00000 -0.00249 -0.00037 -0.00287 1.21356 D215 -2.95029 0.00001 -0.00218 -0.00034 -0.00251 -2.95280 D216 -0.82027 0.00000 -0.00240 -0.00036 -0.00276 -0.82303 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.018943 0.001800 NO RMS Displacement 0.003691 0.001200 NO Predicted change in Energy=-9.436223D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:57:19 2025, MaxMem= 4026531840 cpu: 3.9 elap: 0.3 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.064904 4.823307 -0.706725 2 6 0 1.835670 4.975526 -1.476915 3 6 0 1.487689 6.467892 -1.478150 4 8 0 1.359947 7.080061 -0.402052 5 6 0 0.693707 4.127176 -0.878638 6 16 0 -0.825624 4.140290 -1.937398 7 1 0 3.145767 5.360382 0.146644 8 1 0 2.052570 4.624540 -2.487954 9 1 0 1.066448 3.103287 -0.784051 10 1 0 0.462473 4.495172 0.124361 11 7 0 -0.520325 8.982600 0.917021 12 6 0 -1.503944 8.038666 1.443824 13 6 0 -0.909389 7.172895 2.575424 14 8 0 -1.430288 7.134013 3.690578 15 6 0 -2.085047 7.219502 0.273594 16 16 0 -3.326776 5.941115 0.774041 17 1 0 0.202423 8.608739 0.306466 18 1 0 -2.287797 8.632803 1.914400 19 1 0 -2.558897 7.927737 -0.413858 20 1 0 -1.273667 6.730909 -0.270428 21 7 0 -2.727721 -3.388036 2.159365 22 6 0 -3.133835 -2.012812 1.913951 23 6 0 -3.955769 -1.853077 0.620580 24 8 0 -4.787815 -0.942146 0.529762 25 6 0 -1.867084 -1.113377 1.894536 26 6 0 -2.137615 0.344028 1.707786 27 7 0 -2.734324 1.147848 2.664702 28 6 0 -1.907529 1.177764 0.643152 29 6 0 -2.855007 2.396891 2.165100 30 7 0 -2.362882 2.449783 0.935104 31 1 0 -1.740420 -3.601248 2.217479 32 1 0 -3.803904 -1.691201 2.717186 33 1 0 -1.333124 -1.280692 2.838372 34 1 0 -1.204092 -1.442964 1.087587 35 1 0 -3.025633 0.860824 3.590577 36 1 0 -1.451020 0.946470 -0.308058 37 1 0 -3.287555 3.224936 2.706309 38 7 0 -7.356518 0.135104 -0.490828 39 6 0 -7.698950 0.281405 -1.894189 40 6 0 -8.470265 -0.914742 -2.492367 41 8 0 -8.737216 -0.942753 -3.694793 42 6 0 -6.448292 0.557965 -2.768087 43 6 0 -5.690257 1.783701 -2.375389 44 7 0 -6.031412 3.072875 -2.751455 45 6 0 -4.583621 1.933810 -1.580019 46 6 0 -5.150035 3.933544 -2.194177 47 7 0 -4.254624 3.272251 -1.472785 48 1 0 -6.485942 -0.340092 -0.248961 49 1 0 -8.383642 1.133761 -1.955640 50 1 0 -5.769092 -0.299218 -2.695606 51 1 0 -6.779484 0.612439 -3.808956 52 1 0 -6.802528 3.336138 -3.351767 53 1 0 -4.025106 1.166272 -1.066983 54 1 0 -5.187393 5.003489 -2.332705 55 30 0 -2.596819 4.068766 -0.412070 56 6 0 4.045407 3.941582 -1.052062 57 8 0 3.973393 3.232139 -2.057480 58 6 0 5.238392 3.888319 -0.113740 59 1 0 6.152391 4.037654 -0.696493 60 1 0 5.199487 4.632142 0.686416 61 1 0 5.293111 2.890341 0.333785 62 7 0 1.371534 7.069338 -2.668950 63 1 0 1.441077 6.556040 -3.536167 64 1 0 1.118005 8.048938 -2.713230 65 6 0 -0.548910 10.315930 1.186346 66 8 0 -1.396102 10.843012 1.912944 67 6 0 0.544791 11.134392 0.518296 68 1 0 1.110492 11.666923 1.289572 69 1 0 1.236565 10.534055 -0.078906 70 1 0 0.080749 11.888193 -0.126244 71 7 0 0.207684 6.470433 2.259784 72 1 0 0.694294 6.580945 1.372815 73 1 0 0.665389 5.949895 2.996627 74 6 0 -3.639036 -4.317590 2.583931 75 8 0 -4.839548 -4.053680 2.638957 76 6 0 -3.076623 -5.669411 2.977413 77 1 0 -3.686675 -6.454436 2.522425 78 1 0 -2.033019 -5.806690 2.682457 79 1 0 -3.150584 -5.780424 4.064902 80 7 0 -3.664723 -2.699643 -0.382197 81 1 0 -3.038869 -3.480633 -0.241227 82 1 0 -4.182188 -2.644445 -1.249595 83 6 0 -7.990771 0.863646 0.479870 84 8 0 -8.961448 1.585142 0.241908 85 6 0 -7.438693 0.694389 1.884032 86 1 0 -8.159426 0.125824 2.482929 87 1 0 -6.475363 0.180299 1.902860 88 1 0 -7.339503 1.682273 2.343595 89 7 0 -8.827204 -1.884026 -1.623541 90 1 0 -8.590545 -1.820716 -0.644078 91 1 0 -9.355841 -2.679351 -1.954878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679262 0.0273449 0.0239651 Leave Link 202 at Sun Jan 5 01:57:19 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7586.6125349505 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6772 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.16D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 434 GePol: Fraction of low-weight points (<1% of avg) = 6.41% GePol: Cavity surface area = 864.532 Ang**2 GePol: Cavity volume = 973.994 Ang**3 Leave Link 301 at Sun Jan 5 01:57:19 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27094 LenP2D= 83120. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:57:20 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:57:20 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.000012 -0.000612 0.000019 Rot= 1.000000 -0.000003 0.000015 0.000009 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 01:57:21 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137579952. Iteration 1 A*A^-1 deviation from unit magnitude is 1.93D-14 for 2524. Iteration 1 A*A^-1 deviation from orthogonality is 7.47D-15 for 5277 825. Iteration 1 A^-1*A deviation from unit magnitude is 1.73D-14 for 2524. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 5920 2244. E= -3298.68962659703 DIIS: error= 1.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68962659703 IErMin= 1 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-05 BMatP= 2.97D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=6.87D-04 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 E= -3298.68968428174 Delta-E= -0.000057684707 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68968428174 IErMin= 2 ErrMin= 1.66D-05 ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-07 BMatP= 2.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-01 0.108D+01 Coeff: -0.761D-01 0.108D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=8.67D-05 DE=-5.77D-05 OVMax= 2.19D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 1.10D+00 E= -3298.68968483984 Delta-E= -0.000000558097 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68968483984 IErMin= 3 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 3.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-01 0.581D+00 0.464D+00 Coeff: -0.453D-01 0.581D+00 0.464D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.58D-07 MaxDP=6.78D-05 DE=-5.58D-07 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.85D-07 CP: 1.00D+00 1.11D+00 6.49D-01 E= -3298.68968501904 Delta-E= -0.000000179198 Rises=F Damp=F DIIS: error= 6.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68968501904 IErMin= 4 ErrMin= 6.32D-06 ErrMax= 6.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.117D+00 0.291D+00 0.602D+00 Coeff: -0.103D-01 0.117D+00 0.291D+00 0.602D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=2.97D-05 DE=-1.79D-07 OVMax= 4.23D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 1.11D+00 7.28D-01 7.44D-01 E= -3298.68968505167 Delta-E= -0.000000032634 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68968505167 IErMin= 5 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 4.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02 0.130D-01 0.108D+00 0.289D+00 0.592D+00 Coeff: -0.174D-02 0.130D-01 0.108D+00 0.289D+00 0.592D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.59D-08 MaxDP=6.42D-06 DE=-3.26D-08 OVMax= 8.05D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.25D-08 CP: 1.00D+00 1.11D+00 7.42D-01 7.84D-01 7.38D-01 E= -3298.68968505383 Delta-E= -0.000000002165 Rises=F Damp=F DIIS: error= 6.09D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68968505383 IErMin= 6 ErrMin= 6.09D-07 ErrMax= 6.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-10 BMatP= 2.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-03-0.114D-01 0.158D-01 0.714D-01 0.339D+00 0.584D+00 Coeff: 0.582D-03-0.114D-01 0.158D-01 0.714D-01 0.339D+00 0.584D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=2.82D-06 DE=-2.16D-09 OVMax= 3.20D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 1.11D+00 7.49D-01 7.85D-01 7.76D-01 CP: 6.83D-01 E= -3298.68968505396 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68968505396 IErMin= 7 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-11 BMatP= 4.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-03-0.740D-02 0.215D-02 0.229D-01 0.158D+00 0.337D+00 Coeff-Com: 0.486D+00 Coeff: 0.441D-03-0.740D-02 0.215D-02 0.229D-01 0.158D+00 0.337D+00 Coeff: 0.486D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.16D-09 MaxDP=7.35D-07 DE=-1.29D-10 OVMax= 1.04D-06 Error on total polarization charges = 0.01321 SCF Done: E(RB3LYP) = -3298.68968505 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0283 KE= 3.207783275573D+03 PE=-2.294189311803D+04 EE= 8.848807622452D+03 Leave Link 502 at Sun Jan 5 01:58:19 2025, MaxMem= 4026531840 cpu: 1279.1 elap: 57.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:58:19 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= 42778 NPrTT= 267116 LenC2= 27094 LenP2D= 83120. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 305 Leave Link 701 at Sun Jan 5 01:58:22 2025, MaxMem= 4026531840 cpu: 71.3 elap: 3.1 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:58:22 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:58:35 2025, MaxMem= 4026531840 cpu: 306.0 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.91019845D+00-8.93779825D+00-7.10755082D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007020 0.000016005 0.000036316 2 6 -0.000026587 -0.000046293 -0.000020594 3 6 0.000041441 0.000030660 0.000028802 4 8 -0.000042749 0.000016232 0.000018528 5 6 0.000062373 0.000040617 0.000011499 6 16 -0.000049182 -0.000041267 -0.000044680 7 1 -0.000000781 0.000010936 -0.000008759 8 1 -0.000002288 0.000003412 0.000003704 9 1 -0.000007272 -0.000005837 -0.000004908 10 1 -0.000008662 -0.000015406 -0.000009248 11 7 0.000050947 0.000034501 -0.000028470 12 6 -0.000073965 -0.000085246 0.000018900 13 6 0.000040420 0.000020607 -0.000001193 14 8 -0.000011722 0.000004686 -0.000026452 15 6 0.000043990 -0.000047887 0.000065913 16 16 -0.000030697 0.000029255 -0.000019814 17 1 0.000014307 -0.000024679 -0.000003830 18 1 0.000005366 -0.000012482 0.000009860 19 1 0.000016018 0.000025563 0.000002634 20 1 -0.000006656 0.000000181 -0.000012706 21 7 -0.000002472 -0.000022928 -0.000006784 22 6 0.000004316 0.000016533 -0.000003802 23 6 -0.000014904 0.000020223 0.000016038 24 8 0.000020438 -0.000006626 0.000005986 25 6 -0.000012811 -0.000016178 -0.000010264 26 6 0.000025445 -0.000017169 -0.000014111 27 7 -0.000044129 0.000012219 0.000014504 28 6 0.000006082 -0.000002618 -0.000015214 29 6 0.000026811 -0.000035130 0.000006551 30 7 -0.000034770 -0.000003830 0.000022261 31 1 0.000002111 -0.000010647 -0.000004533 32 1 0.000009295 0.000006277 -0.000004873 33 1 -0.000005386 0.000015330 -0.000005202 34 1 -0.000007795 -0.000004829 -0.000000577 35 1 0.000015933 0.000005681 -0.000007876 36 1 0.000002016 -0.000005322 -0.000002879 37 1 0.000009419 0.000002215 -0.000001477 38 7 0.000003089 -0.000010584 0.000010120 39 6 -0.000004129 0.000036819 -0.000017762 40 6 0.000011806 0.000000783 -0.000000617 41 8 -0.000012416 0.000003275 0.000001031 42 6 -0.000007870 0.000000653 -0.000015437 43 6 0.000021189 0.000005251 0.000016198 44 7 -0.000029385 -0.000009440 0.000015138 45 6 -0.000018601 0.000002079 0.000004694 46 6 0.000000036 -0.000014936 0.000008243 47 7 0.000056302 0.000008598 -0.000010775 48 1 0.000012935 0.000003173 -0.000007637 49 1 -0.000004567 -0.000000927 0.000014946 50 1 -0.000007591 0.000010878 0.000010129 51 1 -0.000005001 0.000011047 -0.000002335 52 1 0.000010018 0.000000469 -0.000009705 53 1 -0.000000616 0.000000049 -0.000010994 54 1 -0.000001976 0.000004437 0.000004194 55 30 -0.000013161 0.000073333 0.000061938 56 6 -0.000023002 -0.000010813 0.000014176 57 8 0.000001019 -0.000010468 -0.000035493 58 6 0.000008426 0.000014176 -0.000007692 59 1 -0.000000382 -0.000001901 -0.000007574 60 1 -0.000006673 -0.000009012 -0.000001437 61 1 -0.000001130 -0.000008184 -0.000015411 62 7 0.000023083 0.000005706 -0.000027329 63 1 -0.000004319 0.000011023 -0.000018104 64 1 -0.000013644 0.000000309 0.000019849 65 6 -0.000059777 0.000033467 0.000003793 66 8 0.000033391 -0.000030434 0.000008342 67 6 0.000040167 -0.000000049 0.000022119 68 1 0.000002949 0.000004933 -0.000001637 69 1 0.000000315 -0.000009398 -0.000001217 70 1 -0.000002276 -0.000007658 -0.000000240 71 7 -0.000001245 -0.000045725 -0.000010938 72 1 0.000010219 0.000019741 -0.000000663 73 1 0.000013253 0.000008040 0.000013007 74 6 -0.000010626 -0.000005794 -0.000012460 75 8 0.000003350 0.000005932 0.000002290 76 6 0.000013111 -0.000007410 -0.000026963 77 1 0.000000583 0.000000205 -0.000003923 78 1 0.000001433 0.000002807 -0.000000844 79 1 -0.000005199 -0.000001815 0.000000837 80 7 0.000010422 -0.000007358 -0.000020787 81 1 -0.000012416 -0.000007661 -0.000008606 82 1 0.000001428 0.000003793 -0.000005912 83 6 -0.000062353 -0.000027634 0.000030713 84 8 0.000012781 0.000019711 -0.000006041 85 6 0.000022782 0.000013626 0.000013556 86 1 -0.000002985 0.000003402 -0.000004381 87 1 -0.000011978 0.000006132 -0.000001234 88 1 0.000000877 0.000002136 0.000006074 89 7 -0.000001510 -0.000008412 0.000001711 90 1 0.000001290 0.000004271 0.000001811 91 1 -0.000012348 0.000008600 0.000005988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085246 RMS 0.000020532 Leave Link 716 at Sun Jan 5 01:58:35 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 0.000416632 RMS 0.000030766 Search for a local minimum. Step number 108 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30766D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 82 83 84 87 86 89 90 91 93 85 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 DE= -9.94D-07 DEPred=-9.44D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.21D-02 DXMaxT set to 1.69D-01 ITU= 0 1 1 -1 1 1 1 1 -1 1 -1 1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 1 1 1 1 -1 -1 1 1 1 0 0 1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 1 ITU= 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 -1 Eigenvalues --- 0.00002 0.00044 0.00098 0.00195 0.00228 Eigenvalues --- 0.00287 0.00346 0.00388 0.00424 0.00440 Eigenvalues --- 0.00500 0.00521 0.00586 0.00617 0.00686 Eigenvalues --- 0.00713 0.00742 0.00865 0.00888 0.01004 Eigenvalues --- 0.01049 0.01080 0.01237 0.01337 0.01364 Eigenvalues --- 0.01449 0.01489 0.01567 0.01635 0.01664 Eigenvalues --- 0.01752 0.01853 0.01967 0.02041 0.02079 Eigenvalues --- 0.02107 0.02171 0.02177 0.02205 0.02243 Eigenvalues --- 0.02280 0.02340 0.02363 0.02385 0.02460 Eigenvalues --- 0.02493 0.02498 0.02545 0.02570 0.02587 Eigenvalues --- 0.02806 0.03023 0.03205 0.03338 0.03490 Eigenvalues --- 0.03553 0.03653 0.03883 0.03944 0.04055 Eigenvalues --- 0.04179 0.04255 0.04364 0.04575 0.04806 Eigenvalues --- 0.04922 0.05039 0.05205 0.05356 0.05415 Eigenvalues --- 0.05475 0.05557 0.05878 0.05968 0.06126 Eigenvalues --- 0.06259 0.06402 0.06451 0.06637 0.06729 Eigenvalues --- 0.06866 0.06953 0.06996 0.07021 0.07487 Eigenvalues --- 0.07549 0.07571 0.07603 0.07797 0.07916 Eigenvalues --- 0.08478 0.09417 0.09552 0.09675 0.09976 Eigenvalues --- 0.10615 0.11173 0.11405 0.11676 0.12601 Eigenvalues --- 0.13012 0.13459 0.13637 0.14176 0.14472 Eigenvalues --- 0.14803 0.15064 0.15344 0.15442 0.15627 Eigenvalues --- 0.15833 0.15864 0.15894 0.15935 0.15961 Eigenvalues --- 0.15974 0.15979 0.15983 0.15995 0.15998 Eigenvalues --- 0.16001 0.16005 0.16011 0.16011 0.16020 Eigenvalues --- 0.16030 0.16044 0.16056 0.16084 0.16103 Eigenvalues --- 0.16142 0.16202 0.16248 0.16368 0.16394 Eigenvalues --- 0.16772 0.17027 0.17601 0.18066 0.18181 Eigenvalues --- 0.18583 0.19650 0.20013 0.20305 0.21119 Eigenvalues --- 0.21452 0.21971 0.22097 0.22310 0.22499 Eigenvalues --- 0.22915 0.23108 0.23379 0.23534 0.23738 Eigenvalues --- 0.23795 0.23977 0.24394 0.24663 0.24951 Eigenvalues --- 0.24987 0.25070 0.25100 0.25240 0.25310 Eigenvalues --- 0.25384 0.25634 0.25654 0.25869 0.25954 Eigenvalues --- 0.26193 0.26822 0.27752 0.28542 0.28914 Eigenvalues --- 0.29202 0.29636 0.29699 0.29954 0.30137 Eigenvalues --- 0.30782 0.31550 0.31592 0.31605 0.31845 Eigenvalues --- 0.31901 0.32320 0.33327 0.33652 0.33791 Eigenvalues --- 0.34677 0.34736 0.34789 0.34805 0.34811 Eigenvalues --- 0.34812 0.34814 0.34815 0.34818 0.34823 Eigenvalues --- 0.34856 0.34914 0.35373 0.35778 0.35861 Eigenvalues --- 0.35923 0.35939 0.36022 0.36032 0.36066 Eigenvalues --- 0.36078 0.36095 0.36111 0.36134 0.36145 Eigenvalues --- 0.36153 0.36399 0.36466 0.36538 0.37239 Eigenvalues --- 0.39198 0.39673 0.42633 0.44337 0.44883 Eigenvalues --- 0.45787 0.45957 0.45973 0.45982 0.45988 Eigenvalues --- 0.46015 0.46099 0.46639 0.47182 0.47931 Eigenvalues --- 0.48486 0.50581 0.51189 0.51251 0.51425 Eigenvalues --- 0.51440 0.51566 0.52330 0.53147 0.54075 Eigenvalues --- 0.54486 0.54938 0.55374 0.56046 0.56319 Eigenvalues --- 0.56365 0.57360 0.57793 0.58518 0.62778 Eigenvalues --- 0.73783 0.91253 0.91514 0.91849 0.93495 Eigenvalues --- 0.96057 0.97465 0.97902 1.01414 1.43792 Eigenvalues --- 1.67313 3.07557 Eigenvalue 1 is 1.97D-05 Eigenvector: D204 D202 D203 D201 D199 1 0.18191 0.18108 0.17828 0.17430 0.17347 D200 D33 D3 D189 D187 1 0.17067 -0.16125 -0.15075 -0.14935 -0.14794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.04531333D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -9.94D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4542832083D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 6.10D-07 Info= 0 Equed=N FErr= 2.88D-11 BErr= 1.00D-16 DidBck=F Rises=F RFO-DIIS coefs: 1.35641 -0.27249 0.13747 0.06599 -0.42822 RFO-DIIS coefs: 0.05261 0.01959 0.12538 0.03164 -0.08838 Iteration 1 RMS(Cart)= 0.00284842 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 ITry= 1 IFail=0 DXMaxC= 2.01D-02 DCOld= 1.00D+10 DXMaxT= 1.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75627 -0.00001 0.00002 0.00007 0.00009 2.75636 R2 1.91155 0.00000 0.00001 -0.00001 0.00000 1.91155 R3 2.57591 -0.00000 -0.00001 0.00001 0.00000 2.57592 R4 2.89582 0.00006 0.00009 0.00002 0.00011 2.89593 R5 2.91638 -0.00002 -0.00015 -0.00003 -0.00018 2.91620 R6 2.06356 -0.00001 0.00001 -0.00003 -0.00001 2.06354 R7 2.35197 0.00003 -0.00001 0.00000 -0.00000 2.35197 R8 2.53056 0.00003 -0.00007 0.00006 -0.00001 2.53056 R9 3.49957 0.00002 0.00001 0.00009 0.00010 3.49967 R10 2.06684 0.00000 -0.00000 0.00001 0.00001 2.06685 R11 2.06569 -0.00001 0.00002 -0.00004 -0.00003 2.06566 R12 4.41924 -0.00002 0.00016 0.00018 0.00034 4.41958 R13 2.76187 0.00006 -0.00013 0.00009 -0.00004 2.76183 R14 1.92243 0.00002 0.00004 0.00002 0.00006 1.92249 R15 2.57109 0.00000 -0.00006 -0.00002 -0.00008 2.57101 R16 2.91752 -0.00003 0.00020 -0.00030 -0.00010 2.91742 R17 2.91419 -0.00007 0.00015 -0.00019 -0.00004 2.91415 R18 2.06046 -0.00000 0.00002 -0.00001 0.00001 2.06047 R19 2.32706 -0.00002 -0.00003 -0.00003 -0.00006 2.32700 R20 2.56400 0.00001 0.00003 0.00001 0.00004 2.56404 R21 3.49809 -0.00002 0.00007 -0.00012 -0.00004 3.49805 R22 2.06899 0.00001 -0.00003 0.00004 0.00001 2.06900 R23 2.06406 0.00000 -0.00004 0.00002 -0.00003 2.06404 R24 4.40974 -0.00007 0.00003 -0.00012 -0.00009 4.40965 R25 2.74914 0.00002 0.00003 -0.00002 0.00001 2.74915 R26 1.91189 0.00000 -0.00000 0.00001 0.00000 1.91190 R27 2.58749 -0.00001 -0.00003 0.00002 -0.00002 2.58747 R28 2.91159 -0.00001 -0.00001 -0.00001 -0.00003 2.91156 R29 2.93609 -0.00003 -0.00004 -0.00002 -0.00006 2.93603 R30 2.06803 -0.00000 0.00000 -0.00002 -0.00001 2.06802 R31 2.33772 -0.00002 0.00000 -0.00000 -0.00000 2.33772 R32 2.54022 0.00003 -0.00001 0.00002 0.00001 2.54023 R33 2.82329 -0.00000 0.00001 -0.00002 -0.00001 2.82327 R34 2.07348 -0.00001 -0.00000 0.00000 -0.00000 2.07348 R35 2.06953 -0.00001 -0.00002 0.00001 -0.00001 2.06953 R36 2.61703 0.00003 -0.00001 0.00005 0.00004 2.61707 R37 2.59210 -0.00000 -0.00001 -0.00002 -0.00003 2.59207 R38 2.55237 -0.00001 -0.00001 0.00000 -0.00001 2.55236 R39 1.91272 -0.00001 0.00001 -0.00001 -0.00001 1.91272 R40 2.61207 0.00002 0.00002 0.00001 0.00003 2.61211 R41 2.04116 0.00000 -0.00000 0.00001 0.00000 2.04117 R42 2.50549 -0.00001 -0.00001 -0.00001 -0.00002 2.50547 R43 2.04026 -0.00000 -0.00001 0.00001 -0.00000 2.04026 R44 4.00457 0.00003 -0.00016 0.00003 -0.00014 4.00444 R45 2.74374 0.00001 0.00003 -0.00000 0.00003 2.74377 R46 1.92920 0.00001 0.00003 -0.00001 0.00002 1.92922 R47 2.58782 0.00004 -0.00007 0.00002 -0.00005 2.58778 R48 2.91748 0.00001 -0.00004 -0.00000 -0.00004 2.91743 R49 2.93019 0.00002 0.00002 -0.00002 -0.00001 2.93018 R50 2.06931 -0.00000 0.00000 0.00000 0.00001 2.06931 R51 2.32818 0.00000 -0.00001 0.00001 -0.00000 2.32818 R52 2.55062 0.00001 0.00001 -0.00001 0.00000 2.55062 R53 2.82276 -0.00000 0.00002 -0.00001 0.00001 2.82277 R54 2.07124 -0.00001 -0.00000 -0.00000 -0.00000 2.07124 R55 2.06669 0.00000 0.00000 0.00001 0.00001 2.06670 R56 2.61833 -0.00003 0.00001 -0.00003 -0.00001 2.61832 R57 2.59092 0.00001 -0.00001 0.00004 0.00003 2.59094 R58 2.55507 0.00000 0.00004 -0.00004 0.00001 2.55508 R59 1.91255 -0.00000 -0.00001 0.00001 -0.00000 1.91255 R60 2.61245 0.00001 -0.00005 0.00004 -0.00001 2.61244 R61 2.03903 -0.00000 0.00000 -0.00000 -0.00000 2.03903 R62 2.50663 0.00000 -0.00002 -0.00000 -0.00002 2.50661 R63 2.04000 0.00000 -0.00000 -0.00000 -0.00000 2.04000 R64 4.01222 -0.00001 0.00049 -0.00018 0.00031 4.01253 R65 2.32932 0.00003 -0.00002 0.00001 -0.00001 2.32931 R66 2.86996 -0.00001 -0.00000 -0.00005 -0.00005 2.86991 R67 2.06776 0.00000 0.00005 -0.00000 0.00004 2.06780 R68 2.06580 -0.00000 -0.00000 -0.00000 -0.00000 2.06580 R69 2.06943 0.00000 -0.00003 -0.00000 -0.00003 2.06940 R70 1.90888 0.00001 0.00000 0.00000 0.00000 1.90889 R71 1.91400 0.00000 0.00001 0.00000 0.00001 1.91401 R72 2.33249 -0.00003 0.00002 -0.00002 0.00000 2.33249 R73 2.87360 0.00002 -0.00000 0.00003 0.00002 2.87362 R74 2.06878 -0.00000 -0.00001 0.00000 -0.00001 2.06876 R75 2.06630 0.00001 0.00000 0.00001 0.00001 2.06631 R76 2.06921 0.00000 0.00002 -0.00000 0.00001 2.06923 R77 1.92318 0.00001 0.00006 -0.00004 0.00002 1.92320 R78 1.91170 0.00001 0.00001 0.00001 0.00002 1.91172 R79 2.32514 -0.00000 0.00001 -0.00001 -0.00000 2.32513 R80 2.86501 0.00000 -0.00002 -0.00001 -0.00003 2.86498 R81 2.06615 -0.00000 0.00004 -0.00002 0.00002 2.06618 R82 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R83 2.07046 0.00001 -0.00003 0.00002 -0.00001 2.07045 R84 1.90994 -0.00000 -0.00001 0.00001 0.00000 1.90995 R85 1.91152 -0.00000 0.00000 -0.00000 0.00000 1.91152 R86 2.32935 0.00000 0.00002 -0.00001 0.00001 2.32936 R87 2.86909 0.00000 0.00001 -0.00001 -0.00000 2.86909 R88 2.07130 -0.00000 -0.00003 0.00001 -0.00002 2.07127 R89 2.06374 -0.00001 -0.00000 -0.00001 -0.00001 2.06373 R90 2.06746 0.00000 0.00004 -0.00001 0.00003 2.06749 R91 1.90793 0.00000 -0.00000 0.00001 0.00001 1.90794 R92 1.91020 -0.00000 0.00000 -0.00000 -0.00000 1.91020 A1 2.04591 0.00001 0.00001 0.00009 0.00010 2.04600 A2 2.14117 -0.00004 0.00001 -0.00003 -0.00002 2.14115 A3 2.09401 0.00003 0.00002 -0.00005 -0.00003 2.09398 A4 1.86862 0.00000 -0.00008 -0.00003 -0.00011 1.86851 A5 1.94072 -0.00002 -0.00009 0.00010 0.00001 1.94073 A6 1.86290 -0.00000 0.00001 -0.00015 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D141 -0.16926 0.00000 0.00080 -0.00010 0.00070 -0.16856 D142 -3.05798 -0.00003 -0.00063 -0.00017 -0.00081 -3.05879 D143 0.09459 -0.00003 -0.00100 0.00018 -0.00082 0.09377 D144 -0.85907 0.00001 -0.00062 -0.00030 -0.00092 -0.85998 D145 2.29350 0.00002 -0.00098 0.00005 -0.00093 2.29257 D146 1.19138 0.00000 -0.00066 -0.00019 -0.00085 1.19053 D147 -1.93923 0.00001 -0.00102 0.00016 -0.00086 -1.94010 D148 -1.02090 0.00002 0.00030 0.00050 0.00080 -1.02010 D149 1.08612 0.00001 0.00023 0.00044 0.00066 1.08679 D150 3.09986 0.00001 0.00019 0.00048 0.00067 3.10052 D151 3.03731 0.00001 0.00031 0.00055 0.00085 3.03817 D152 -1.13885 0.00001 0.00023 0.00049 0.00072 -1.13813 D153 0.87488 0.00001 0.00019 0.00053 0.00072 0.87560 D154 1.03060 0.00001 0.00037 0.00050 0.00087 1.03147 D155 3.13762 0.00001 0.00030 0.00044 0.00073 3.13836 D156 -1.13183 0.00001 0.00026 0.00048 0.00074 -1.13109 D157 -0.00812 -0.00000 -0.00001 0.00005 0.00004 -0.00808 D158 3.11315 -0.00001 0.00047 -0.00031 0.00016 3.11330 D159 -3.13832 0.00000 -0.00039 0.00042 0.00003 -3.13829 D160 -0.01705 -0.00001 0.00009 0.00005 0.00014 -0.01690 D161 -1.42293 0.00004 0.00145 0.00003 0.00147 -1.42145 D162 1.68356 0.00004 0.00123 0.00020 0.00143 1.68500 D163 2.74551 0.00002 0.00147 0.00011 0.00157 2.74708 D164 -0.43119 0.00002 0.00125 0.00029 0.00153 -0.42965 D165 0.70366 0.00002 0.00157 0.00001 0.00158 0.70524 D166 -2.47303 0.00002 0.00135 0.00019 0.00154 -2.47149 D167 3.11631 -0.00001 -0.00019 0.00014 -0.00005 3.11626 D168 -0.03741 -0.00001 -0.00025 -0.00017 -0.00042 -0.03783 D169 0.00224 -0.00001 -0.00001 -0.00000 -0.00002 0.00222 D170 3.13170 -0.00001 -0.00008 -0.00031 -0.00039 3.13131 D171 -3.11321 0.00000 0.00025 -0.00026 -0.00000 -3.11322 D172 0.00247 0.00001 -0.00006 0.00017 0.00011 0.00259 D173 -0.00151 0.00000 0.00007 -0.00011 -0.00004 -0.00155 D174 3.11417 0.00001 -0.00025 0.00032 0.00007 3.11425 D175 -0.00223 0.00002 -0.00005 0.00012 0.00007 -0.00216 D176 3.13662 0.00000 0.00006 -0.00019 -0.00013 3.13649 D177 -3.13185 0.00001 0.00002 0.00042 0.00044 -3.13141 D178 0.00700 -0.00000 0.00013 0.00011 0.00024 0.00723 D179 0.00022 0.00001 -0.00010 0.00018 0.00009 0.00030 D180 -3.10708 0.00001 -0.00111 0.00035 -0.00077 -3.10785 D181 -3.11733 0.00000 0.00019 -0.00022 -0.00002 -3.11735 D182 0.05856 0.00000 -0.00082 -0.00005 -0.00088 0.05769 D183 0.00124 -0.00001 0.00009 -0.00019 -0.00010 0.00114 D184 3.10776 -0.00001 0.00112 -0.00033 0.00079 3.10855 D185 -3.13754 0.00000 -0.00002 0.00014 0.00011 -3.13742 D186 -0.03102 0.00000 0.00101 -0.00001 0.00100 -0.03002 D187 1.56623 0.00008 -0.00076 -0.00008 -0.00084 1.56539 D188 -2.38500 -0.00003 -0.00118 -0.00018 -0.00136 -2.38636 D189 -0.42200 0.00004 -0.00125 0.00016 -0.00109 -0.42308 D190 -1.53374 0.00008 -0.00199 0.00010 -0.00188 -1.53562 D191 0.79822 -0.00003 -0.00241 0.00000 -0.00240 0.79581 D192 2.76122 0.00004 -0.00247 0.00035 -0.00213 2.75909 D193 -2.20852 0.00001 0.00396 0.00041 0.00438 -2.20414 D194 -0.08454 0.00001 0.00386 0.00046 0.00431 -0.08022 D195 2.03515 0.00001 0.00409 0.00039 0.00448 2.03963 D196 0.93349 -0.00000 0.00363 0.00048 0.00410 0.93759 D197 3.05747 0.00000 0.00352 0.00052 0.00404 3.06151 D198 -1.10603 0.00000 0.00375 0.00046 0.00421 -1.10182 D199 -2.14840 -0.00000 -0.00085 -0.00027 -0.00112 -2.14952 D200 -0.02621 0.00001 -0.00085 -0.00015 -0.00100 -0.02722 D201 2.09576 -0.00001 -0.00085 -0.00029 -0.00114 2.09462 D202 0.99827 -0.00001 -0.00072 -0.00080 -0.00151 0.99675 D203 3.12045 -0.00000 -0.00072 -0.00067 -0.00139 3.11906 D204 -1.04076 -0.00001 -0.00072 -0.00081 -0.00153 -1.04230 D205 -2.33348 -0.00000 0.00285 -0.00005 0.00280 -2.33068 D206 -0.20565 0.00001 0.00286 0.00000 0.00286 -0.20279 D207 1.90601 0.00000 0.00300 -0.00005 0.00295 1.90896 D208 0.81034 0.00000 0.00249 0.00037 0.00286 0.81320 D209 2.93816 0.00001 0.00251 0.00042 0.00293 2.94109 D210 -1.23336 0.00001 0.00264 0.00037 0.00301 -1.23034 D211 -1.90100 -0.00001 -0.00287 0.00017 -0.00271 -1.90370 D212 0.21582 -0.00001 -0.00255 0.00009 -0.00246 0.21336 D213 2.34560 -0.00001 -0.00277 0.00016 -0.00261 2.34299 D214 1.21356 0.00001 -0.00282 0.00028 -0.00255 1.21101 D215 -2.95280 0.00001 -0.00250 0.00020 -0.00231 -2.95511 D216 -0.82303 0.00001 -0.00271 0.00027 -0.00245 -0.82548 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.020139 0.001800 NO RMS Displacement 0.002848 0.001200 NO Predicted change in Energy=-5.547239D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:58:35 2025, MaxMem= 4026531840 cpu: 3.0 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.064669 4.822510 -0.708456 2 6 0 1.834950 4.975541 -1.477801 3 6 0 1.487528 6.468097 -1.477843 4 8 0 1.358489 7.079037 -0.401203 5 6 0 0.693236 4.127081 -0.879449 6 16 0 -0.826723 4.141067 -1.937389 7 1 0 3.145876 5.358223 0.145739 8 1 0 2.051294 4.625202 -2.489176 9 1 0 1.065803 3.103047 -0.785674 10 1 0 0.462560 4.494437 0.123899 11 7 0 -0.519246 8.980799 0.919357 12 6 0 -1.503818 8.037326 1.445140 13 6 0 -0.910121 7.169762 2.575746 14 8 0 -1.431093 7.130103 3.690803 15 6 0 -2.085600 7.220009 0.273984 16 16 0 -3.329136 5.942668 0.772525 17 1 0 0.202688 8.606845 0.307845 18 1 0 -2.287118 8.631699 1.916345 19 1 0 -2.558354 7.929653 -0.412778 20 1 0 -1.274719 6.731047 -0.270424 21 7 0 -2.727393 -3.386320 2.160964 22 6 0 -3.133900 -2.011187 1.915675 23 6 0 -3.956196 -1.851564 0.622536 24 8 0 -4.788441 -0.940787 0.532012 25 6 0 -1.867405 -1.111452 1.895881 26 6 0 -2.138383 0.345850 1.709034 27 7 0 -2.735656 1.149481 2.665789 28 6 0 -1.908189 1.179680 0.644514 29 6 0 -2.856392 2.398544 2.166269 30 7 0 -2.364005 2.451568 0.936397 31 1 0 -1.740023 -3.599209 2.219120 32 1 0 -3.803801 -1.689755 2.719113 33 1 0 -1.333221 -1.278435 2.839648 34 1 0 -1.204476 -1.440966 1.088855 35 1 0 -3.027041 0.862352 3.591603 36 1 0 -1.451281 0.948583 -0.306552 37 1 0 -3.289196 3.226508 2.707395 38 7 0 -7.357073 0.134974 -0.492212 39 6 0 -7.698626 0.280154 -1.895919 40 6 0 -8.468421 -0.916995 -2.493988 41 8 0 -8.735192 -0.945481 -3.696441 42 6 0 -6.447514 0.557180 -2.769013 43 6 0 -5.690070 1.783141 -2.375849 44 7 0 -6.032369 3.072345 -2.750745 45 6 0 -4.583062 1.933442 -1.581009 46 6 0 -5.151277 3.933207 -2.193305 47 7 0 -4.254924 3.272025 -1.473002 48 1 0 -6.485988 -0.338846 -0.249442 49 1 0 -8.384044 1.131856 -1.958403 50 1 0 -5.768039 -0.299739 -2.696001 51 1 0 -6.778045 0.611456 -3.810107 52 1 0 -6.803835 3.335489 -3.350658 53 1 0 -4.023650 1.165922 -1.068925 54 1 0 -5.189419 5.003218 -2.331101 55 30 0 -2.597849 4.069706 -0.411696 56 6 0 4.045665 3.942284 -1.056212 57 8 0 3.973601 3.234751 -2.062967 58 6 0 5.239486 3.888428 -0.119029 59 1 0 6.152525 4.044101 -0.701673 60 1 0 5.198571 4.627934 0.685015 61 1 0 5.298141 2.888301 0.323128 62 7 0 1.373456 7.071098 -2.668052 63 1 0 1.443861 6.558943 -3.535878 64 1 0 1.120510 8.050896 -2.711366 65 6 0 -0.547100 10.314040 1.188989 66 8 0 -1.393669 10.841401 1.916112 67 6 0 0.547036 11.131947 0.520944 68 1 0 1.112474 11.664931 1.292090 69 1 0 1.238934 10.531110 -0.075625 70 1 0 0.083356 11.885369 -0.124312 71 7 0 0.206292 6.466589 2.259262 72 1 0 0.693217 6.578207 1.372590 73 1 0 0.663649 5.944985 2.995578 74 6 0 -3.638368 -4.316121 2.585691 75 8 0 -4.838968 -4.052632 2.640809 76 6 0 -3.075460 -5.667676 2.979326 77 1 0 -3.683540 -6.452973 2.522144 78 1 0 -2.030972 -5.803648 2.686912 79 1 0 -3.152155 -5.779702 4.066517 80 7 0 -3.665175 -2.697957 -0.380404 81 1 0 -3.039234 -3.478908 -0.239588 82 1 0 -4.182932 -2.642856 -1.247635 83 6 0 -7.993422 0.862772 0.477636 84 8 0 -8.965322 1.582255 0.238554 85 6 0 -7.441937 0.695521 1.882270 86 1 0 -8.163119 0.128246 2.481826 87 1 0 -6.478735 0.181253 1.902307 88 1 0 -7.342600 1.684136 2.340267 89 7 0 -8.824261 -1.886568 -1.625031 90 1 0 -8.587788 -1.822776 -0.645552 91 1 0 -9.351784 -2.682660 -1.956296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679209 0.0273436 0.0239687 Leave Link 202 at Sun Jan 5 01:58:35 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7586.6795322763 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6770 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.25D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 435 GePol: Fraction of low-weight points (<1% of avg) = 6.43% GePol: Cavity surface area = 864.543 Ang**2 GePol: Cavity volume = 974.065 Ang**3 Leave Link 301 at Sun Jan 5 01:58:35 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27097 LenP2D= 83127. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:58:36 2025, MaxMem= 4026531840 cpu: 21.7 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:58:36 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.000300 0.000211 0.000040 Rot= 1.000000 -0.000002 0.000006 -0.000017 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39342202690 Leave Link 401 at Sun Jan 5 01:58:39 2025, MaxMem= 4026531840 cpu: 67.6 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137498700. Iteration 1 A*A^-1 deviation from unit magnitude is 1.81D-14 for 821. Iteration 1 A*A^-1 deviation from orthogonality is 6.90D-15 for 4781 2533. Iteration 1 A^-1*A deviation from unit magnitude is 1.74D-14 for 821. Iteration 1 A^-1*A deviation from orthogonality is 5.66D-15 for 5816 1965. E= -3298.68965351531 DIIS: error= 1.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68965351531 IErMin= 1 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 1.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 RMSDP=8.25D-06 MaxDP=7.01D-04 OVMax= 1.02D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.25D-06 CP: 1.00D+00 E= -3298.68968541413 Delta-E= -0.000031898820 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68968541413 IErMin= 2 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-01 0.107D+01 Coeff: -0.745D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=9.38D-05 DE=-3.19D-05 OVMax= 1.50D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.85D-07 CP: 1.00D+00 1.09D+00 E= -3298.68968572385 Delta-E= -0.000000309723 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68968572385 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-01 0.533D+00 0.508D+00 Coeff: -0.408D-01 0.533D+00 0.508D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.50D-07 MaxDP=7.68D-05 DE=-3.10D-07 OVMax= 1.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.31D-07 CP: 1.00D+00 1.10D+00 6.62D-01 E= -3298.68968579486 Delta-E= -0.000000071013 Rises=F Damp=F DIIS: error= 7.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68968579486 IErMin= 4 ErrMin= 7.27D-06 ErrMax= 7.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.134D+00 0.342D+00 0.535D+00 Coeff: -0.112D-01 0.134D+00 0.342D+00 0.535D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=3.12D-05 DE=-7.10D-08 OVMax= 4.48D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 1.10D+00 7.42D-01 6.62D-01 E= -3298.68968581965 Delta-E= -0.000000024784 Rises=F Damp=F DIIS: error= 9.26D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68968581965 IErMin= 5 ErrMin= 9.26D-07 ErrMax= 9.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-10 BMatP= 3.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.145D-01 0.105D+00 0.225D+00 0.657D+00 Coeff: -0.171D-02 0.145D-01 0.105D+00 0.225D+00 0.657D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=4.81D-06 DE=-2.48D-08 OVMax= 7.14D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.79D-08 CP: 1.00D+00 1.10D+00 7.60D-01 7.06D-01 7.83D-01 E= -3298.68968582053 Delta-E= -0.000000000879 Rises=F Damp=F DIIS: error= 4.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68968582053 IErMin= 6 ErrMin= 4.79D-07 ErrMax= 4.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 9.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-03-0.115D-01 0.126D-01 0.556D-01 0.390D+00 0.552D+00 Coeff: 0.604D-03-0.115D-01 0.126D-01 0.556D-01 0.390D+00 0.552D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=1.63D-06 DE=-8.79D-10 OVMax= 2.44D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.10D+00 7.66D-01 7.09D-01 8.28D-01 CP: 6.43D-01 E= -3298.68968582045 Delta-E= 0.000000000076 Rises=F Damp=F DIIS: error= 9.03D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3298.68968582053 IErMin= 7 ErrMin= 9.03D-08 ErrMax= 9.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 2.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-03-0.698D-02 0.644D-04 0.155D-01 0.165D+00 0.292D+00 Coeff-Com: 0.533D+00 Coeff: 0.421D-03-0.698D-02 0.644D-04 0.155D-01 0.165D+00 0.292D+00 Coeff: 0.533D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.09D-09 MaxDP=5.76D-07 DE= 7.64D-11 OVMax= 7.54D-07 Error on total polarization charges = 0.01321 SCF Done: E(RB3LYP) = -3298.68968582 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0283 KE= 3.207783715824D+03 PE=-2.294202314827D+04 EE= 8.848870214348D+03 Leave Link 502 at Sun Jan 5 01:59:37 2025, MaxMem= 4026531840 cpu: 1277.9 elap: 57.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 01:59:37 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= 42778 NPrTT= 267116 LenC2= 27097 LenP2D= 83127. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 304 Leave Link 701 at Sun Jan 5 01:59:40 2025, MaxMem= 4026531840 cpu: 70.6 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 01:59:40 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 01:59:53 2025, MaxMem= 4026531840 cpu: 304.6 elap: 12.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.91722504D+00-8.93361886D+00-7.06180336D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000011174 0.000017117 0.000022322 2 6 0.000004240 -0.000009210 -0.000026796 3 6 0.000017371 -0.000007203 0.000037653 4 8 -0.000012782 0.000019253 0.000001433 5 6 0.000036290 0.000024018 0.000014656 6 16 -0.000040690 -0.000031652 -0.000019154 7 1 -0.000002209 0.000003567 -0.000008600 8 1 -0.000004348 0.000003453 -0.000000639 9 1 -0.000004934 -0.000003408 -0.000008389 10 1 -0.000010547 -0.000012614 -0.000009297 11 7 0.000045541 0.000021276 -0.000072354 12 6 -0.000075051 -0.000086487 0.000028579 13 6 0.000065821 0.000026931 -0.000029435 14 8 -0.000033121 -0.000004337 0.000016870 15 6 0.000015249 -0.000016957 0.000045405 16 16 -0.000014446 0.000005216 -0.000011177 17 1 0.000007802 -0.000012971 0.000018246 18 1 0.000006524 -0.000012464 0.000006265 19 1 0.000006655 0.000016322 -0.000003007 20 1 0.000003062 -0.000003334 -0.000008836 21 7 0.000003506 -0.000016836 -0.000011688 22 6 0.000000133 0.000006698 -0.000010350 23 6 -0.000026577 0.000029464 0.000012794 24 8 0.000012620 -0.000007093 -0.000001732 25 6 -0.000009867 -0.000010044 0.000002137 26 6 0.000013235 -0.000006543 -0.000005304 27 7 -0.000014231 0.000002672 0.000020358 28 6 -0.000005023 0.000003227 -0.000008374 29 6 0.000009500 -0.000035423 -0.000010192 30 7 -0.000000038 -0.000003551 -0.000011094 31 1 -0.000001612 -0.000010515 -0.000004830 32 1 0.000002052 0.000008756 -0.000003604 33 1 -0.000002790 0.000007851 -0.000004712 34 1 -0.000007248 -0.000002788 -0.000002111 35 1 0.000014298 0.000007304 -0.000005711 36 1 -0.000000810 -0.000006396 -0.000002096 37 1 0.000003140 -0.000002059 0.000000061 38 7 0.000022909 -0.000015855 -0.000005620 39 6 -0.000000168 0.000042095 -0.000007199 40 6 -0.000002894 0.000004448 0.000005739 41 8 -0.000008124 -0.000002515 -0.000000057 42 6 0.000005367 -0.000002873 -0.000006661 43 6 0.000018025 0.000002224 0.000015192 44 7 -0.000019429 -0.000007711 0.000018410 45 6 -0.000021381 -0.000004854 -0.000009267 46 6 0.000002567 -0.000005126 -0.000018315 47 7 0.000042813 0.000023362 0.000009676 48 1 0.000009510 0.000001319 0.000002074 49 1 0.000002595 -0.000003251 0.000014442 50 1 -0.000005636 0.000010369 0.000002875 51 1 -0.000002810 0.000011928 -0.000002343 52 1 0.000005481 0.000002244 -0.000003921 53 1 -0.000005074 0.000001090 -0.000005719 54 1 -0.000003527 0.000005508 0.000009172 55 30 -0.000011431 0.000069957 0.000047908 56 6 -0.000017403 -0.000012683 0.000015048 57 8 -0.000002492 -0.000009043 -0.000035359 58 6 0.000018088 0.000004902 -0.000001318 59 1 0.000001218 0.000000500 -0.000004815 60 1 -0.000005831 -0.000007458 -0.000004842 61 1 -0.000001341 -0.000005087 -0.000013793 62 7 0.000007433 0.000008948 -0.000030131 63 1 -0.000000135 0.000001881 -0.000012638 64 1 -0.000008776 -0.000001280 0.000014742 65 6 -0.000014956 0.000037961 0.000052658 66 8 0.000016349 -0.000023149 -0.000007197 67 6 0.000023508 0.000008432 0.000005299 68 1 0.000000852 0.000000716 0.000000775 69 1 -0.000000204 -0.000005115 0.000003000 70 1 0.000001657 -0.000002784 -0.000001579 71 7 -0.000007785 -0.000042803 0.000006592 72 1 0.000009987 0.000008205 0.000004041 73 1 0.000012222 0.000012427 0.000008842 74 6 -0.000001927 0.000003527 0.000007982 75 8 0.000002067 0.000005477 -0.000005551 76 6 0.000007914 -0.000017338 -0.000023004 77 1 0.000001702 -0.000002292 -0.000006700 78 1 -0.000002453 0.000002540 -0.000004587 79 1 -0.000003134 -0.000002783 -0.000002024 80 7 0.000011136 -0.000011629 -0.000018821 81 1 -0.000011808 -0.000006432 -0.000009533 82 1 0.000002655 0.000001664 -0.000005219 83 6 -0.000072295 -0.000031942 0.000038042 84 8 0.000017213 0.000025915 -0.000000989 85 6 0.000020678 0.000022396 0.000011372 86 1 -0.000001873 0.000000180 -0.000005931 87 1 -0.000009091 0.000002687 0.000003013 88 1 0.000002015 -0.000000052 0.000007366 89 7 0.000000399 -0.000010632 -0.000003700 90 1 0.000000068 0.000003128 -0.000000063 91 1 -0.000013990 0.000007419 0.000005337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086487 RMS 0.000018145 Leave Link 716 at Sun Jan 5 01:59:53 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 0.000162644 RMS 0.000016355 Search for a local minimum. Step number 109 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16355D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 82 83 84 87 86 89 90 91 93 85 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 DE= -7.66D-07 DEPred=-5.55D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.87D-02 DXMaxT set to 1.69D-01 ITU= 0 0 1 1 -1 1 1 1 1 -1 1 -1 1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 1 1 1 1 -1 -1 1 1 1 0 0 1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 ITU= 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 1 Eigenvalues --- 0.00002 0.00044 0.00097 0.00177 0.00234 Eigenvalues --- 0.00283 0.00357 0.00384 0.00424 0.00436 Eigenvalues --- 0.00506 0.00534 0.00576 0.00610 0.00691 Eigenvalues --- 0.00710 0.00762 0.00852 0.00888 0.00979 Eigenvalues --- 0.01027 0.01091 0.01220 0.01334 0.01369 Eigenvalues --- 0.01440 0.01490 0.01562 0.01603 0.01650 Eigenvalues --- 0.01736 0.01842 0.01947 0.02055 0.02079 Eigenvalues --- 0.02115 0.02173 0.02191 0.02223 0.02252 Eigenvalues --- 0.02295 0.02341 0.02363 0.02382 0.02452 Eigenvalues --- 0.02489 0.02511 0.02550 0.02574 0.02626 Eigenvalues --- 0.02832 0.03032 0.03201 0.03328 0.03515 Eigenvalues --- 0.03568 0.03673 0.03876 0.03980 0.04059 Eigenvalues --- 0.04179 0.04250 0.04361 0.04582 0.04818 Eigenvalues --- 0.04920 0.05014 0.05188 0.05359 0.05411 Eigenvalues --- 0.05476 0.05553 0.05875 0.05969 0.06146 Eigenvalues --- 0.06248 0.06416 0.06448 0.06643 0.06750 Eigenvalues --- 0.06863 0.06948 0.06975 0.07030 0.07340 Eigenvalues --- 0.07558 0.07573 0.07606 0.07705 0.07890 Eigenvalues --- 0.08332 0.09464 0.09601 0.09675 0.10343 Eigenvalues --- 0.10648 0.11103 0.11403 0.11672 0.12689 Eigenvalues --- 0.13006 0.13532 0.13661 0.14233 0.14500 Eigenvalues --- 0.14820 0.14969 0.15358 0.15479 0.15619 Eigenvalues --- 0.15852 0.15857 0.15898 0.15934 0.15962 Eigenvalues --- 0.15970 0.15975 0.15984 0.15995 0.15995 Eigenvalues --- 0.16002 0.16003 0.16008 0.16011 0.16024 Eigenvalues --- 0.16044 0.16045 0.16060 0.16089 0.16105 Eigenvalues --- 0.16150 0.16188 0.16242 0.16288 0.16390 Eigenvalues --- 0.16776 0.17026 0.17619 0.18104 0.18238 Eigenvalues --- 0.18576 0.19672 0.19989 0.20437 0.21146 Eigenvalues --- 0.21451 0.22042 0.22109 0.22230 0.22468 Eigenvalues --- 0.22977 0.23226 0.23344 0.23526 0.23754 Eigenvalues --- 0.23814 0.23988 0.24436 0.24649 0.24965 Eigenvalues --- 0.25035 0.25042 0.25111 0.25241 0.25324 Eigenvalues --- 0.25379 0.25516 0.25673 0.25851 0.25882 Eigenvalues --- 0.26235 0.26838 0.27466 0.28517 0.28856 Eigenvalues --- 0.29232 0.29459 0.29673 0.30009 0.30207 Eigenvalues --- 0.30766 0.31543 0.31555 0.31603 0.31853 Eigenvalues --- 0.31935 0.32242 0.33348 0.33647 0.33793 Eigenvalues --- 0.34674 0.34742 0.34790 0.34805 0.34812 Eigenvalues --- 0.34812 0.34814 0.34816 0.34817 0.34823 Eigenvalues --- 0.34842 0.34914 0.35495 0.35798 0.35861 Eigenvalues --- 0.35925 0.35941 0.36023 0.36033 0.36055 Eigenvalues --- 0.36074 0.36099 0.36111 0.36132 0.36144 Eigenvalues --- 0.36165 0.36407 0.36494 0.36546 0.37330 Eigenvalues --- 0.39277 0.39786 0.42786 0.44526 0.44881 Eigenvalues --- 0.45501 0.45955 0.45973 0.45983 0.45989 Eigenvalues --- 0.46014 0.46076 0.46461 0.47215 0.48062 Eigenvalues --- 0.48378 0.50561 0.51200 0.51243 0.51419 Eigenvalues --- 0.51443 0.51557 0.52344 0.53096 0.54094 Eigenvalues --- 0.54428 0.54971 0.55366 0.56040 0.56362 Eigenvalues --- 0.56423 0.57438 0.57819 0.58519 0.62989 Eigenvalues --- 0.74052 0.91294 0.91499 0.91836 0.93506 Eigenvalues --- 0.96241 0.97479 0.98055 1.01431 1.43095 Eigenvalues --- 1.62815 3.09116 Eigenvalue 1 is 2.06D-05 Eigenvector: D204 D202 D203 D201 D199 1 -0.20088 -0.20053 -0.19609 -0.19192 -0.19157 D200 D189 D187 D33 D3 1 -0.18713 0.16487 0.16152 0.15624 0.14353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.54502434D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -7.66D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1000014162D-01 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 4.34D-07 Info= 0 Equed=N FErr= 5.91D-11 BErr= 1.09D-16 DidBck=F Rises=F RFO-DIIS coefs: 1.51991 -0.29251 0.08759 -0.15251 0.08957 RFO-DIIS coefs: -0.28552 -0.06191 0.14497 0.03940 -0.08901 Iteration 1 RMS(Cart)= 0.00274618 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ITry= 1 IFail=0 DXMaxC= 2.01D-02 DCOld= 1.00D+10 DXMaxT= 1.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75636 -0.00001 0.00008 -0.00006 0.00002 2.75638 R2 1.91155 -0.00000 0.00001 -0.00002 -0.00001 1.91154 R3 2.57592 0.00001 0.00004 -0.00001 0.00003 2.57595 R4 2.89593 0.00002 0.00008 -0.00002 0.00006 2.89599 R5 2.91620 0.00000 -0.00024 0.00014 -0.00011 2.91609 R6 2.06354 -0.00000 0.00000 -0.00003 -0.00002 2.06352 R7 2.35197 0.00001 -0.00001 0.00000 -0.00000 2.35197 R8 2.53056 0.00003 0.00001 0.00002 0.00003 2.53059 R9 3.49967 0.00000 -0.00007 0.00009 0.00002 3.49969 R10 2.06685 0.00000 -0.00001 0.00001 0.00000 2.06685 R11 2.06566 -0.00001 -0.00000 -0.00001 -0.00001 2.06565 R12 4.41958 -0.00001 0.00033 -0.00024 0.00009 4.41968 R13 2.76183 0.00007 -0.00025 0.00031 0.00007 2.76190 R14 1.92249 -0.00000 0.00002 -0.00001 0.00001 1.92250 R15 2.57101 0.00003 -0.00009 0.00008 -0.00001 2.57099 R16 2.91742 0.00000 0.00003 -0.00007 -0.00004 2.91738 R17 2.91415 -0.00003 0.00012 -0.00015 -0.00003 2.91412 R18 2.06047 -0.00001 0.00003 -0.00003 0.00000 2.06047 R19 2.32700 0.00003 -0.00005 0.00004 -0.00000 2.32700 R20 2.56404 0.00001 0.00010 -0.00006 0.00004 2.56408 R21 3.49805 -0.00002 0.00002 -0.00006 -0.00004 3.49801 R22 2.06900 0.00001 -0.00002 0.00005 0.00002 2.06902 R23 2.06404 0.00001 -0.00000 0.00000 0.00000 2.06404 R24 4.40965 -0.00004 0.00014 -0.00011 0.00004 4.40968 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D69 2.21672 -0.00002 -0.00129 -0.00021 -0.00151 2.21521 D70 -2.25067 -0.00005 -0.00091 -0.00041 -0.00133 -2.25199 D71 2.09445 -0.00001 -0.00001 0.00004 0.00002 2.09448 D72 -0.07189 0.00000 0.00008 0.00007 0.00015 -0.07174 D73 -2.15994 0.00000 -0.00001 0.00006 0.00005 -2.15989 D74 -1.28739 -0.00001 -0.00031 0.00042 0.00012 -1.28728 D75 2.82945 0.00000 -0.00021 0.00045 0.00024 2.82969 D76 0.74140 0.00000 -0.00030 0.00044 0.00014 0.74154 D77 0.12947 -0.00000 0.00019 -0.00012 0.00007 0.12953 D78 -3.00988 -0.00001 -0.00005 -0.00061 -0.00066 -3.01054 D79 3.02967 0.00000 -0.00010 0.00027 0.00017 3.02984 D80 -0.10967 -0.00000 -0.00034 -0.00022 -0.00056 -0.11023 D81 2.64533 0.00001 0.00024 0.00021 0.00045 2.64579 D82 -0.55081 0.00000 0.00006 0.00039 0.00045 -0.55036 D83 -1.49664 0.00001 0.00018 0.00020 0.00038 -1.49626 D84 1.59040 0.00001 0.00000 0.00038 0.00038 1.59078 D85 0.57596 -0.00000 0.00028 0.00014 0.00041 0.57637 D86 -2.62019 -0.00001 0.00010 0.00032 0.00042 -2.61977 D87 -3.09918 -0.00000 0.00031 -0.00048 -0.00017 -3.09935 D88 -0.95684 -0.00001 0.00029 -0.00043 -0.00015 -0.95699 D89 1.06274 0.00000 0.00027 -0.00040 -0.00013 1.06261 D90 1.00225 -0.00000 0.00040 -0.00047 -0.00007 1.00218 D91 -3.13860 -0.00000 0.00038 -0.00043 -0.00005 -3.13865 D92 -1.11902 0.00000 0.00036 -0.00039 -0.00003 -1.11905 D93 -1.01996 0.00001 0.00033 -0.00040 -0.00008 -1.02004 D94 1.12237 0.00000 0.00031 -0.00036 -0.00006 1.12232 D95 -3.14124 0.00001 0.00029 -0.00033 -0.00004 -3.14127 D96 0.15273 0.00001 0.00022 -0.00000 0.00021 0.15294 D97 3.12926 0.00001 -0.00002 -0.00002 -0.00003 3.12923 D98 -3.04577 0.00000 0.00003 0.00018 0.00021 -3.04556 D99 -0.06923 0.00000 -0.00020 0.00017 -0.00004 -0.06927 D100 1.22166 0.00001 -0.00110 0.00057 -0.00053 1.22113 D101 -1.90299 0.00002 -0.00176 0.00098 -0.00077 -1.90376 D102 -0.89398 0.00000 -0.00112 0.00051 -0.00062 -0.89460 D103 2.26456 0.00001 -0.00178 0.00092 -0.00086 2.26370 D104 -2.93023 0.00000 -0.00105 0.00048 -0.00057 -2.93080 D105 0.22831 0.00000 -0.00171 0.00089 -0.00082 0.22749 D106 -3.11918 0.00001 -0.00040 0.00009 -0.00032 -3.11949 D107 0.03405 0.00001 -0.00038 0.00034 -0.00004 0.03401 D108 0.00924 0.00000 0.00011 -0.00023 -0.00013 0.00911 D109 -3.12071 0.00000 0.00013 0.00002 0.00015 -3.12057 D110 3.11630 -0.00001 0.00043 -0.00015 0.00028 3.11658 D111 -0.02084 -0.00000 0.00040 -0.00023 0.00017 -0.02068 D112 -0.01075 -0.00001 -0.00013 0.00020 0.00008 -0.01067 D113 3.13530 0.00000 -0.00016 0.00012 -0.00004 3.13525 D114 -0.00446 -0.00000 -0.00005 0.00018 0.00014 -0.00433 D115 -3.13977 -0.00000 0.00000 0.00013 0.00013 -3.13964 D116 3.12566 -0.00000 -0.00007 -0.00006 -0.00013 3.12553 D117 -0.00964 -0.00000 -0.00002 -0.00012 -0.00014 -0.00978 D118 0.00831 0.00001 0.00010 -0.00010 0.00000 0.00832 D119 -2.93945 0.00001 0.00035 -0.00011 0.00024 -2.93921 D120 -3.13736 -0.00000 0.00013 -0.00002 0.00011 -3.13725 D121 0.19806 0.00000 0.00039 -0.00004 0.00035 0.19841 D122 -0.00228 -0.00000 -0.00003 -0.00005 -0.00009 -0.00236 D123 2.94991 -0.00001 -0.00047 0.00001 -0.00046 2.94945 D124 3.13290 -0.00000 -0.00008 0.00000 -0.00008 3.13282 D125 -0.19810 -0.00001 -0.00052 0.00007 -0.00045 -0.19855 D126 -0.69086 0.00000 -0.00058 -0.00007 -0.00065 -0.69151 D127 -3.10260 0.00001 -0.00063 -0.00044 -0.00107 -3.10367 D128 1.22948 -0.00003 -0.00107 -0.00023 -0.00130 1.22818 D129 2.67956 0.00001 -0.00018 -0.00011 -0.00028 2.67927 D130 0.26781 0.00001 -0.00023 -0.00047 -0.00070 0.26711 D131 -1.68329 -0.00002 -0.00066 -0.00027 -0.00093 -1.68422 D132 1.52084 0.00000 0.00023 0.00001 0.00024 1.52108 D133 -0.65007 0.00000 0.00028 0.00002 0.00030 -0.64977 D134 -2.73523 -0.00000 0.00022 -0.00001 0.00020 -2.73503 D135 -1.88302 0.00001 0.00107 -0.00034 0.00072 -1.88230 D136 2.22925 0.00000 0.00111 -0.00033 0.00078 2.23003 D137 0.14409 -0.00000 0.00105 -0.00036 0.00069 0.14477 D138 0.12040 -0.00002 0.00033 -0.00038 -0.00004 0.12035 D139 -3.04826 0.00000 0.00020 0.00038 0.00058 -3.04767 D140 3.00009 -0.00002 0.00116 -0.00073 0.00043 3.00052 D141 -0.16856 0.00000 0.00103 0.00003 0.00105 -0.16751 D142 -3.05879 -0.00002 -0.00047 0.00011 -0.00036 -3.05915 D143 0.09377 -0.00002 -0.00075 0.00029 -0.00046 0.09331 D144 -0.85998 0.00001 -0.00051 0.00009 -0.00042 -0.86040 D145 2.29257 0.00001 -0.00079 0.00027 -0.00052 2.29206 D146 1.19053 0.00000 -0.00055 0.00018 -0.00037 1.19016 D147 -1.94010 0.00001 -0.00083 0.00036 -0.00047 -1.94057 D148 -1.02010 0.00000 0.00013 0.00022 0.00036 -1.01974 D149 1.08679 0.00000 0.00003 0.00020 0.00023 1.08702 D150 3.10052 0.00001 -0.00006 0.00028 0.00022 3.10074 D151 3.03817 0.00000 0.00010 0.00027 0.00037 3.03854 D152 -1.13813 0.00000 -0.00000 0.00025 0.00025 -1.13788 D153 0.87560 0.00001 -0.00009 0.00032 0.00023 0.87584 D154 1.03147 0.00000 0.00023 0.00019 0.00042 1.03189 D155 3.13836 0.00000 0.00012 0.00017 0.00029 3.13865 D156 -1.13109 0.00001 0.00003 0.00025 0.00028 -1.13081 D157 -0.00808 -0.00000 -0.00022 0.00006 -0.00016 -0.00824 D158 3.11330 -0.00001 0.00072 -0.00048 0.00025 3.11355 D159 -3.13829 -0.00000 -0.00052 0.00025 -0.00026 -3.13855 D160 -0.01690 -0.00001 0.00043 -0.00028 0.00014 -0.01676 D161 -1.42145 0.00002 0.00043 -0.00006 0.00037 -1.42108 D162 1.68500 0.00002 0.00031 -0.00012 0.00019 1.68519 D163 2.74708 0.00001 0.00048 -0.00002 0.00047 2.74755 D164 -0.42965 0.00001 0.00037 -0.00008 0.00029 -0.42937 D165 0.70524 0.00001 0.00060 -0.00005 0.00055 0.70579 D166 -2.47149 0.00001 0.00048 -0.00011 0.00037 -2.47113 D167 3.11626 -0.00001 -0.00009 -0.00004 -0.00014 3.11613 D168 -0.03783 -0.00001 -0.00030 -0.00016 -0.00046 -0.03829 D169 0.00222 -0.00001 -0.00000 0.00001 0.00001 0.00223 D170 3.13131 -0.00001 -0.00021 -0.00011 -0.00032 3.13100 D171 -3.11322 0.00001 0.00015 0.00004 0.00018 -3.11303 D172 0.00259 0.00000 0.00007 0.00001 0.00007 0.00266 D173 -0.00155 0.00001 0.00005 -0.00002 0.00003 -0.00152 D174 3.11425 0.00000 -0.00003 -0.00005 -0.00008 3.11417 D175 -0.00216 0.00001 -0.00004 0.00000 -0.00004 -0.00220 D176 3.13649 0.00001 -0.00015 0.00012 -0.00004 3.13645 D177 -3.13141 0.00000 0.00016 0.00012 0.00028 -3.13114 D178 0.00723 0.00000 0.00005 0.00023 0.00028 0.00751 D179 0.00030 -0.00000 -0.00007 0.00002 -0.00005 0.00025 D180 -3.10785 -0.00001 -0.00177 0.00015 -0.00162 -3.10947 D181 -3.11735 0.00000 -0.00000 0.00005 0.00005 -3.11730 D182 0.05769 -0.00000 -0.00170 0.00018 -0.00152 0.05617 D183 0.00114 -0.00000 0.00007 -0.00001 0.00006 0.00120 D184 3.10855 0.00000 0.00183 -0.00015 0.00168 3.11022 D185 -3.13742 -0.00000 0.00018 -0.00013 0.00005 -3.13737 D186 -0.03002 0.00000 0.00195 -0.00027 0.00167 -0.02835 D187 1.56539 0.00003 0.00171 -0.00033 0.00138 1.56677 D188 -2.38636 0.00000 0.00061 0.00023 0.00084 -2.38552 D189 -0.42308 0.00003 0.00072 0.00029 0.00101 -0.42207 D190 -1.53562 0.00003 -0.00036 -0.00017 -0.00053 -1.53615 D191 0.79581 -0.00000 -0.00146 0.00039 -0.00107 0.79474 D192 2.75909 0.00002 -0.00135 0.00045 -0.00090 2.75819 D193 -2.20414 0.00001 0.00541 0.00027 0.00568 -2.19846 D194 -0.08022 0.00001 0.00523 0.00032 0.00554 -0.07468 D195 2.03963 0.00001 0.00552 0.00022 0.00574 2.04537 D196 0.93759 -0.00000 0.00499 0.00037 0.00536 0.94295 D197 3.06151 0.00000 0.00481 0.00041 0.00522 3.06673 D198 -1.10182 -0.00000 0.00511 0.00031 0.00542 -1.09640 D199 -2.14952 -0.00001 -0.00276 -0.00034 -0.00311 -2.15263 D200 -0.02722 -0.00000 -0.00269 -0.00029 -0.00298 -0.03020 D201 2.09462 -0.00001 -0.00276 -0.00039 -0.00314 2.09148 D202 0.99675 -0.00000 -0.00293 0.00042 -0.00251 0.99424 D203 3.11906 0.00000 -0.00286 0.00047 -0.00238 3.11667 D204 -1.04230 -0.00000 -0.00292 0.00038 -0.00254 -1.04484 D205 -2.33068 0.00000 0.00489 0.00060 0.00548 -2.32520 D206 -0.20279 0.00001 0.00482 0.00063 0.00546 -0.19733 D207 1.90896 0.00000 0.00507 0.00057 0.00564 1.91460 D208 0.81320 -0.00000 0.00464 0.00010 0.00474 0.81794 D209 2.94109 0.00000 0.00458 0.00013 0.00472 2.94581 D210 -1.23034 -0.00000 0.00482 0.00008 0.00490 -1.22544 D211 -1.90370 -0.00001 -0.00398 -0.00001 -0.00399 -1.90769 D212 0.21336 -0.00001 -0.00356 -0.00014 -0.00370 0.20966 D213 2.34299 -0.00001 -0.00382 -0.00005 -0.00387 2.33912 D214 1.21101 0.00001 -0.00411 0.00074 -0.00337 1.20764 D215 -2.95511 0.00001 -0.00369 0.00061 -0.00308 -2.95819 D216 -0.82548 0.00001 -0.00395 0.00070 -0.00325 -0.82873 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.020122 0.001800 NO RMS Displacement 0.002747 0.001200 NO Predicted change in Energy=-4.172824D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 01:59:53 2025, MaxMem= 4026531840 cpu: 3.8 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.065085 4.822214 -0.709307 2 6 0 1.835150 4.976031 -1.478170 3 6 0 1.487767 6.468629 -1.476527 4 8 0 1.357972 7.078189 -0.399198 5 6 0 0.693719 4.126895 -0.880384 6 16 0 -0.826599 4.141994 -1.937813 7 1 0 3.146104 5.356179 0.145996 8 1 0 2.051291 4.626772 -2.489949 9 1 0 1.066301 3.102755 -0.787824 10 1 0 0.463287 4.493160 0.123411 11 7 0 -0.518874 8.979041 0.921887 12 6 0 -1.504356 8.035652 1.446216 13 6 0 -0.911851 7.166673 2.576336 14 8 0 -1.433662 7.126224 3.690970 15 6 0 -2.086017 7.219872 0.273953 16 16 0 -3.331155 5.943256 0.770267 17 1 0 0.203180 8.605141 0.310476 18 1 0 -2.287588 8.630036 1.917521 19 1 0 -2.557581 7.930631 -0.412495 20 1 0 -1.275176 6.730673 -0.270303 21 7 0 -2.727922 -3.385383 2.161822 22 6 0 -3.134638 -2.010271 1.916709 23 6 0 -3.957572 -1.850784 0.623985 24 8 0 -4.789574 -0.939766 0.533720 25 6 0 -1.868218 -1.110476 1.896073 26 6 0 -2.139228 0.346811 1.709090 27 7 0 -2.736527 1.150497 2.665787 28 6 0 -1.908837 1.180637 0.644600 29 6 0 -2.856936 2.399598 2.166330 30 7 0 -2.364485 2.452619 0.936499 31 1 0 -1.740519 -3.598239 2.219515 32 1 0 -3.804144 -1.688817 2.720475 33 1 0 -1.333479 -1.277230 2.839570 34 1 0 -1.205755 -1.440124 1.088724 35 1 0 -3.027941 0.863447 3.591609 36 1 0 -1.451814 0.949504 -0.306404 37 1 0 -3.289578 3.227635 2.707472 38 7 0 -7.356666 0.135766 -0.492059 39 6 0 -7.698077 0.279489 -1.895970 40 6 0 -8.467698 -0.918303 -2.492946 41 8 0 -8.734637 -0.947803 -3.695336 42 6 0 -6.446828 0.555653 -2.769178 43 6 0 -5.689095 1.781739 -2.376981 44 7 0 -6.031287 3.070765 -2.752552 45 6 0 -4.581958 1.932347 -1.582399 46 6 0 -5.149990 3.931831 -2.195732 47 7 0 -4.253641 3.270940 -1.475155 48 1 0 -6.485446 -0.337549 -0.248697 49 1 0 -8.383591 1.131036 -1.959424 50 1 0 -5.767500 -0.301299 -2.695333 51 1 0 -6.777178 0.609088 -3.810380 52 1 0 -6.802650 3.333656 -3.352701 53 1 0 -4.022617 1.165049 -1.069920 54 1 0 -5.188004 5.001765 -2.334159 55 30 0 -2.598009 4.070016 -0.412404 56 6 0 4.046902 3.943818 -1.059429 57 8 0 3.975285 3.238482 -2.067762 58 6 0 5.241320 3.889399 -0.123051 59 1 0 6.153412 4.053116 -0.705029 60 1 0 5.197378 4.623524 0.685745 61 1 0 5.304807 2.886690 0.312479 62 7 0 1.374747 7.073255 -2.666032 63 1 0 1.445799 6.562376 -3.534569 64 1 0 1.122031 8.053166 -2.708131 65 6 0 -0.547439 10.312428 1.190696 66 8 0 -1.394997 10.839951 1.916535 67 6 0 0.546743 11.130385 0.522725 68 1 0 1.109535 11.666574 1.293561 69 1 0 1.240925 10.529052 -0.070686 70 1 0 0.083174 11.881137 -0.125745 71 7 0 0.204263 6.462949 2.259931 72 1 0 0.692050 6.575366 1.373822 73 1 0 0.660981 5.940761 2.996236 74 6 0 -3.638634 -4.315273 2.586890 75 8 0 -4.839246 -4.051933 2.642423 76 6 0 -3.075598 -5.667090 2.979447 77 1 0 -3.680809 -6.452059 2.517853 78 1 0 -2.029775 -5.801123 2.690963 79 1 0 -3.156754 -5.781881 4.066008 80 7 0 -3.667339 -2.697567 -0.378867 81 1 0 -3.041693 -3.478764 -0.238093 82 1 0 -4.185551 -2.642606 -1.245834 83 6 0 -7.993747 0.863871 0.477060 84 8 0 -8.966150 1.582439 0.237229 85 6 0 -7.441907 0.698871 1.881831 86 1 0 -8.164163 0.134953 2.483221 87 1 0 -6.479839 0.182519 1.902721 88 1 0 -7.339984 1.688451 2.337228 89 7 0 -8.823091 -1.887310 -1.623170 90 1 0 -8.586283 -1.822770 -0.643819 91 1 0 -9.350303 -2.683903 -1.953729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679226 0.0273440 0.0239726 Leave Link 202 at Sun Jan 5 01:59:53 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7586.8895798263 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6773 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.11D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 439 GePol: Fraction of low-weight points (<1% of avg) = 6.48% GePol: Cavity surface area = 864.513 Ang**2 GePol: Cavity volume = 974.125 Ang**3 Leave Link 301 at Sun Jan 5 01:59:53 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 27100 LenP2D= 83139. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 01:59:54 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 01:59:54 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.000106 0.000127 0.000094 Rot= 1.000000 0.000013 0.000014 -0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3298.39341625894 Leave Link 401 at Sun Jan 5 01:59:57 2025, MaxMem= 4026531840 cpu: 67.5 elap: 2.9 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137620587. Iteration 1 A*A^-1 deviation from unit magnitude is 1.55D-14 for 1387. Iteration 1 A*A^-1 deviation from orthogonality is 1.14D-14 for 6756 4785. Iteration 1 A^-1*A deviation from unit magnitude is 1.55D-14 for 1387. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-10 for 6773 6756. Iteration 2 A*A^-1 deviation from unit magnitude is 1.03D-14 for 1387. Iteration 2 A*A^-1 deviation from orthogonality is 1.50D-14 for 6006 253. Iteration 2 A^-1*A deviation from unit magnitude is 4.00D-15 for 541. Iteration 2 A^-1*A deviation from orthogonality is 1.78D-15 for 6237 550. E= -3298.68964408971 DIIS: error= 2.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68964408971 IErMin= 1 ErrMin= 2.12D-04 ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 2.18D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 RMSDP=8.97D-06 MaxDP=8.91D-04 OVMax= 1.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.97D-06 CP: 1.00D+00 E= -3298.68968565633 Delta-E= -0.000041566627 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68968565633 IErMin= 2 ErrMin= 2.09D-05 ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 2.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-01 0.108D+01 Coeff: -0.812D-01 0.108D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=1.21D-04 DE=-4.16D-05 OVMax= 1.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.94D-07 CP: 1.00D+00 1.10D+00 E= -3298.68968606320 Delta-E= -0.000000406864 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68968606320 IErMin= 3 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 2.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-01 0.530D+00 0.513D+00 Coeff: -0.427D-01 0.530D+00 0.513D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.45D-07 MaxDP=5.84D-05 DE=-4.07D-07 OVMax= 9.15D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.39D-07 CP: 1.00D+00 1.10D+00 6.82D-01 E= -3298.68968612700 Delta-E= -0.000000063805 Rises=F Damp=F DIIS: error= 6.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68968612700 IErMin= 4 ErrMin= 6.29D-06 ErrMax= 6.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-08 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.126D+00 0.349D+00 0.536D+00 Coeff: -0.110D-01 0.126D+00 0.349D+00 0.536D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=2.40D-05 DE=-6.38D-08 OVMax= 3.68D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.11D+00 7.57D-01 6.71D-01 E= -3298.68968615167 Delta-E= -0.000000024671 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68968615167 IErMin= 5 ErrMin= 5.74D-07 ErrMax= 5.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-10 BMatP= 3.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-02 0.912D-02 0.102D+00 0.215D+00 0.675D+00 Coeff: -0.125D-02 0.912D-02 0.102D+00 0.215D+00 0.675D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.57D-08 MaxDP=7.00D-06 DE=-2.47D-08 OVMax= 5.82D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.67D-08 CP: 1.00D+00 1.11D+00 7.78D-01 7.04D-01 7.56D-01 E= -3298.68968615222 Delta-E= -0.000000000542 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68968615222 IErMin= 6 ErrMin= 2.57D-07 ErrMax= 2.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 8.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-03-0.978D-02 0.187D-01 0.629D-01 0.386D+00 0.541D+00 Coeff: 0.545D-03-0.978D-02 0.187D-01 0.629D-01 0.386D+00 0.541D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=1.60D-06 DE=-5.42D-10 OVMax= 1.78D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.11D+00 7.81D-01 7.07D-01 8.00D-01 CP: 6.20D-01 E= -3298.68968615218 Delta-E= 0.000000000042 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3298.68968615222 IErMin= 7 ErrMin= 1.00D-07 ErrMax= 1.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-03-0.612D-02 0.361D-02 0.211D-01 0.172D+00 0.305D+00 Coeff-Com: 0.504D+00 Coeff: 0.387D-03-0.612D-02 0.361D-02 0.211D-01 0.172D+00 0.305D+00 Coeff: 0.504D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.66D-09 MaxDP=6.50D-07 DE= 4.18D-11 OVMax= 7.07D-07 Error on total polarization charges = 0.01321 SCF Done: E(RB3LYP) = -3298.68968615 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0283 KE= 3.207783705101D+03 PE=-2.294243964403D+04 EE= 8.849076672952D+03 Leave Link 502 at Sun Jan 5 02:00:58 2025, MaxMem= 4026531840 cpu: 1361.6 elap: 61.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 02:00:59 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 27100 LenP2D= 83139. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 306 Leave Link 701 at Sun Jan 5 02:01:02 2025, MaxMem= 4026531840 cpu: 70.6 elap: 3.1 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 02:01:02 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 02:01:15 2025, MaxMem= 4026531840 cpu: 305.8 elap: 12.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.92455208D+00-8.93300717D+00-7.00954372D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001195 0.000000598 0.000000107 2 6 0.000010024 0.000009662 -0.000012165 3 6 0.000013154 -0.000018435 0.000020809 4 8 -0.000001154 0.000009298 -0.000004158 5 6 0.000012403 0.000026023 0.000016326 6 16 -0.000033556 -0.000036235 -0.000018497 7 1 -0.000000446 0.000004374 -0.000008656 8 1 -0.000000919 0.000004765 -0.000006070 9 1 -0.000001024 -0.000000778 -0.000007896 10 1 -0.000007340 -0.000015787 -0.000006604 11 7 0.000041387 0.000008608 -0.000067196 12 6 -0.000057651 -0.000065250 0.000038738 13 6 0.000046632 0.000016055 -0.000036750 14 8 -0.000024752 0.000001292 0.000025721 15 6 0.000014015 -0.000006387 0.000027118 16 16 -0.000005319 -0.000023598 -0.000007973 17 1 0.000013924 -0.000013588 0.000023817 18 1 0.000013366 -0.000006615 0.000006798 19 1 0.000005271 0.000008225 -0.000002037 20 1 0.000001546 -0.000000427 -0.000010236 21 7 0.000007747 -0.000007931 0.000011029 22 6 -0.000000968 -0.000000125 -0.000017912 23 6 -0.000018887 0.000005512 0.000009455 24 8 0.000021442 -0.000007328 -0.000010160 25 6 -0.000002235 -0.000004544 0.000000905 26 6 0.000002505 -0.000005302 -0.000008376 27 7 0.000009587 0.000003828 0.000020981 28 6 -0.000004840 0.000002954 0.000011482 29 6 -0.000011544 -0.000007325 -0.000008592 30 7 0.000023218 -0.000036813 -0.000038662 31 1 -0.000001996 -0.000004365 -0.000003454 32 1 0.000006674 0.000006028 -0.000003579 33 1 -0.000004189 0.000002728 -0.000005356 34 1 -0.000002072 -0.000003983 -0.000001424 35 1 0.000012434 0.000003375 -0.000001840 36 1 -0.000001729 -0.000005541 -0.000002468 37 1 -0.000002727 -0.000003130 -0.000000154 38 7 0.000009803 -0.000020976 -0.000016695 39 6 -0.000000030 0.000053294 0.000006351 40 6 0.000005412 -0.000008404 0.000004949 41 8 -0.000013056 -0.000001442 -0.000000511 42 6 0.000011187 -0.000011875 -0.000009613 43 6 -0.000000110 0.000005153 0.000014972 44 7 -0.000010572 0.000000755 0.000009032 45 6 -0.000014173 -0.000003835 0.000007492 46 6 -0.000005187 -0.000014160 -0.000021174 47 7 0.000031410 0.000043765 0.000018107 48 1 -0.000002401 0.000003978 0.000002790 49 1 0.000006544 0.000003478 0.000011792 50 1 -0.000004806 0.000003554 -0.000001936 51 1 -0.000008517 0.000010266 0.000004221 52 1 0.000000486 0.000003127 -0.000002244 53 1 -0.000004137 -0.000000443 -0.000003557 54 1 -0.000004605 0.000005594 0.000011502 55 30 -0.000012253 0.000075101 0.000045261 56 6 -0.000017888 -0.000023436 0.000019181 57 8 -0.000004965 0.000005357 -0.000027870 58 6 0.000016541 0.000005117 0.000001159 59 1 0.000002175 0.000000888 -0.000003062 60 1 -0.000002362 -0.000005476 -0.000005651 61 1 -0.000002360 -0.000003015 -0.000013813 62 7 -0.000000686 0.000009499 -0.000022662 63 1 -0.000000367 -0.000003099 0.000002231 64 1 -0.000006380 -0.000001011 0.000009548 65 6 -0.000053903 0.000040443 -0.000005089 66 8 0.000026217 -0.000011742 0.000023351 67 6 0.000027503 -0.000001920 0.000022805 68 1 0.000005357 0.000001267 0.000000022 69 1 0.000002625 -0.000004551 0.000006742 70 1 -0.000003367 -0.000006237 0.000003907 71 7 -0.000004382 -0.000025951 0.000000499 72 1 0.000003558 0.000009528 0.000009020 73 1 0.000010303 0.000008731 0.000006093 74 6 -0.000009615 -0.000015822 -0.000047184 75 8 0.000000854 0.000012006 0.000017342 76 6 0.000010815 -0.000006343 0.000001844 77 1 -0.000000708 0.000002613 -0.000008723 78 1 -0.000002974 -0.000000197 -0.000004905 79 1 -0.000000304 -0.000008574 -0.000003819 80 7 0.000002621 0.000001434 -0.000015567 81 1 -0.000007497 -0.000000562 -0.000007509 82 1 0.000000549 0.000001367 -0.000005023 83 6 -0.000038849 0.000004253 0.000026194 84 8 0.000011471 0.000011756 -0.000000924 85 6 0.000012275 0.000010873 0.000010538 86 1 -0.000001531 -0.000003084 -0.000001061 87 1 -0.000014638 0.000006483 0.000005217 88 1 -0.000000629 -0.000001790 0.000004639 89 7 0.000000952 -0.000007779 -0.000004567 90 1 -0.000002257 0.000003482 -0.000000909 91 1 -0.000013935 0.000008726 0.000004192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075101 RMS 0.000016312 Leave Link 716 at Sun Jan 5 02:01:15 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 0.000077119 RMS 0.000015197 Search for a local minimum. Step number 110 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15197D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 82 83 84 87 86 89 90 91 93 85 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 DE= -3.32D-07 DEPred=-4.17D-07 R= 7.95D-01 Trust test= 7.95D-01 RLast= 2.39D-02 DXMaxT set to 1.69D-01 ITU= 0 0 0 1 1 -1 1 1 1 1 -1 1 -1 1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 1 1 1 1 -1 -1 1 1 1 0 0 1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 1 ITU= -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 1 Eigenvalues --- 0.00002 0.00056 0.00098 0.00143 0.00237 Eigenvalues --- 0.00269 0.00349 0.00377 0.00419 0.00437 Eigenvalues --- 0.00488 0.00528 0.00581 0.00602 0.00688 Eigenvalues --- 0.00708 0.00750 0.00816 0.00907 0.00960 Eigenvalues --- 0.01027 0.01152 0.01219 0.01339 0.01366 Eigenvalues --- 0.01433 0.01491 0.01539 0.01564 0.01657 Eigenvalues --- 0.01782 0.01843 0.01938 0.02053 0.02078 Eigenvalues --- 0.02117 0.02175 0.02191 0.02218 0.02260 Eigenvalues --- 0.02328 0.02336 0.02366 0.02382 0.02454 Eigenvalues --- 0.02490 0.02505 0.02547 0.02589 0.02629 Eigenvalues --- 0.02869 0.03118 0.03203 0.03292 0.03485 Eigenvalues --- 0.03565 0.03733 0.03860 0.04000 0.04062 Eigenvalues --- 0.04194 0.04253 0.04367 0.04591 0.04795 Eigenvalues --- 0.04946 0.05061 0.05177 0.05353 0.05414 Eigenvalues --- 0.05484 0.05552 0.05867 0.05973 0.06164 Eigenvalues --- 0.06226 0.06424 0.06452 0.06628 0.06759 Eigenvalues --- 0.06768 0.06930 0.06965 0.07019 0.07238 Eigenvalues --- 0.07560 0.07572 0.07610 0.07682 0.07863 Eigenvalues --- 0.08357 0.09449 0.09576 0.09677 0.10239 Eigenvalues --- 0.10661 0.11093 0.11415 0.11705 0.12679 Eigenvalues --- 0.12996 0.13489 0.13660 0.14251 0.14514 Eigenvalues --- 0.14822 0.14904 0.15362 0.15470 0.15615 Eigenvalues --- 0.15844 0.15857 0.15909 0.15931 0.15958 Eigenvalues --- 0.15973 0.15981 0.15986 0.15993 0.15995 Eigenvalues --- 0.16002 0.16004 0.16008 0.16011 0.16025 Eigenvalues --- 0.16043 0.16050 0.16063 0.16084 0.16125 Eigenvalues --- 0.16150 0.16207 0.16252 0.16291 0.16445 Eigenvalues --- 0.16783 0.17012 0.17631 0.18084 0.18229 Eigenvalues --- 0.18563 0.19716 0.20012 0.20331 0.21097 Eigenvalues --- 0.21708 0.21978 0.22159 0.22232 0.22510 Eigenvalues --- 0.23005 0.23156 0.23341 0.23538 0.23783 Eigenvalues --- 0.23833 0.23959 0.24394 0.24632 0.24928 Eigenvalues --- 0.24993 0.25067 0.25133 0.25250 0.25285 Eigenvalues --- 0.25389 0.25536 0.25703 0.25825 0.25890 Eigenvalues --- 0.26294 0.26825 0.27422 0.28474 0.28922 Eigenvalues --- 0.29250 0.29593 0.29739 0.30093 0.30316 Eigenvalues --- 0.30773 0.31536 0.31549 0.31601 0.31841 Eigenvalues --- 0.31916 0.32190 0.33356 0.33638 0.33808 Eigenvalues --- 0.34680 0.34743 0.34788 0.34806 0.34812 Eigenvalues --- 0.34812 0.34814 0.34816 0.34817 0.34824 Eigenvalues --- 0.34836 0.34923 0.35481 0.35793 0.35853 Eigenvalues --- 0.35925 0.35940 0.36024 0.36038 0.36048 Eigenvalues --- 0.36074 0.36098 0.36111 0.36130 0.36144 Eigenvalues --- 0.36166 0.36425 0.36516 0.36567 0.37429 Eigenvalues --- 0.39395 0.39835 0.42569 0.44443 0.44864 Eigenvalues --- 0.45295 0.45958 0.45973 0.45983 0.45990 Eigenvalues --- 0.46014 0.46068 0.46415 0.47416 0.48021 Eigenvalues --- 0.48357 0.50798 0.51171 0.51241 0.51386 Eigenvalues --- 0.51440 0.51529 0.52250 0.53075 0.54098 Eigenvalues --- 0.54432 0.54985 0.55370 0.56038 0.56368 Eigenvalues --- 0.56591 0.57547 0.57851 0.58552 0.62386 Eigenvalues --- 0.74185 0.91201 0.91480 0.91934 0.93709 Eigenvalues --- 0.96154 0.97508 0.98048 1.01852 1.42508 Eigenvalues --- 1.67464 3.26097 Eigenvalue 1 is 2.07D-05 Eigenvector: D198 D196 D197 D195 D193 1 0.21787 0.21207 0.21099 0.19418 0.18837 D194 D189 D214 D216 D215 1 0.18730 -0.15720 -0.14471 -0.13904 -0.13644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.27954297D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.32D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3777231268D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.50D-07 Info= 0 Equed=N FErr= 9.79D-12 BErr= 2.11D-16 DidBck=F Rises=F RFO-DIIS coefs: 1.22907 -0.21238 0.00983 0.21949 -0.29114 RFO-DIIS coefs: 0.04698 -0.07834 0.00590 0.06015 0.01043 Iteration 1 RMS(Cart)= 0.00213707 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 ITry= 1 IFail=0 DXMaxC= 1.01D-02 DCOld= 1.00D+10 DXMaxT= 1.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75638 -0.00001 0.00004 -0.00003 0.00000 2.75638 R2 1.91154 -0.00000 0.00001 -0.00001 0.00000 1.91154 R3 2.57595 -0.00000 -0.00000 -0.00002 -0.00002 2.57592 R4 2.89599 -0.00001 0.00003 -0.00004 -0.00001 2.89598 R5 2.91609 0.00001 -0.00008 0.00009 0.00001 2.91609 R6 2.06352 0.00000 0.00001 -0.00001 -0.00000 2.06352 R7 2.35197 0.00000 0.00002 -0.00002 -0.00000 2.35197 R8 2.53059 0.00001 -0.00002 0.00001 -0.00001 2.53058 R9 3.49969 0.00001 0.00001 0.00007 0.00008 3.49977 R10 2.06685 -0.00000 -0.00000 0.00001 0.00000 2.06686 R11 2.06565 -0.00001 0.00001 -0.00001 -0.00001 2.06564 R12 4.41968 -0.00000 0.00033 -0.00004 0.00029 4.41997 R13 2.76190 0.00005 -0.00010 0.00016 0.00006 2.76195 R14 1.92250 0.00000 0.00003 0.00000 0.00003 1.92253 R15 2.57099 0.00003 -0.00003 0.00003 -0.00000 2.57099 R16 2.91738 -0.00001 0.00002 -0.00004 -0.00002 2.91736 R17 2.91412 -0.00001 0.00005 -0.00007 -0.00002 2.91410 R18 2.06047 -0.00001 0.00002 -0.00002 0.00000 2.06047 R19 2.32700 0.00003 -0.00004 0.00003 -0.00001 2.32699 R20 2.56408 -0.00000 0.00008 -0.00004 0.00004 2.56412 R21 3.49801 -0.00001 -0.00002 -0.00004 -0.00006 3.49795 R22 2.06902 0.00001 -0.00001 0.00003 0.00002 2.06904 R23 2.06404 0.00001 -0.00002 0.00001 -0.00002 2.06402 R24 4.40968 -0.00004 -0.00006 -0.00010 -0.00016 4.40952 R25 2.74917 0.00001 0.00000 0.00002 0.00002 2.74919 R26 1.91189 -0.00000 -0.00000 0.00000 0.00000 1.91190 R27 2.58746 -0.00000 0.00002 -0.00003 -0.00001 2.58745 R28 2.91152 0.00001 -0.00003 0.00004 0.00001 2.91153 R29 2.93600 -0.00001 -0.00000 -0.00000 -0.00001 2.93600 R30 2.06803 -0.00000 0.00000 -0.00001 -0.00000 2.06803 R31 2.33771 -0.00002 0.00002 -0.00000 0.00001 2.33773 R32 2.54025 0.00001 -0.00001 0.00002 0.00001 2.54026 R33 2.82329 0.00001 0.00001 -0.00002 -0.00001 2.82328 R34 2.07349 -0.00000 0.00001 -0.00002 -0.00001 2.07347 R35 2.06952 -0.00000 -0.00000 -0.00000 -0.00000 2.06952 R36 2.61708 0.00001 0.00001 0.00000 0.00001 2.61709 R37 2.59208 -0.00000 -0.00000 0.00001 0.00000 2.59209 R38 2.55233 -0.00000 0.00001 -0.00003 -0.00002 2.55230 R39 1.91270 -0.00001 0.00001 -0.00003 -0.00001 1.91269 R40 2.61217 0.00001 0.00001 0.00001 0.00002 2.61219 R41 2.04117 0.00000 -0.00000 0.00001 0.00000 2.04117 R42 2.50544 0.00000 -0.00001 -0.00001 -0.00001 2.50543 R43 2.04025 0.00000 -0.00000 0.00000 0.00000 2.04026 R44 4.00428 0.00002 0.00003 0.00025 0.00028 4.00456 R45 2.74381 0.00000 0.00002 0.00003 0.00005 2.74385 R46 1.92926 -0.00000 0.00001 0.00000 0.00001 1.92927 R47 2.58775 0.00005 -0.00001 0.00003 0.00002 2.58777 R48 2.91741 0.00003 -0.00004 0.00007 0.00003 2.91744 R49 2.93022 0.00002 -0.00001 -0.00000 -0.00001 2.93021 R50 2.06930 -0.00001 0.00001 -0.00001 -0.00000 2.06930 R51 2.32818 0.00000 -0.00000 0.00001 0.00000 2.32818 R52 2.55063 0.00000 -0.00000 0.00000 -0.00000 2.55063 R53 2.82276 -0.00001 0.00001 -0.00001 0.00000 2.82276 R54 2.07122 -0.00000 -0.00000 -0.00000 -0.00001 2.07121 R55 2.06671 -0.00000 -0.00000 -0.00000 -0.00001 2.06671 R56 2.61830 -0.00001 -0.00002 0.00000 -0.00001 2.61829 R57 2.59092 0.00001 0.00003 -0.00004 -0.00001 2.59091 R58 2.55509 -0.00001 -0.00001 0.00001 0.00000 2.55509 R59 1.91254 0.00000 -0.00000 0.00001 0.00001 1.91255 R60 2.61242 0.00002 -0.00003 0.00003 0.00001 2.61243 R61 2.03902 -0.00000 0.00000 -0.00001 -0.00000 2.03901 R62 2.50661 0.00001 0.00001 0.00001 0.00002 2.50663 R63 2.04000 0.00000 -0.00000 0.00000 0.00000 2.04000 R64 4.01276 -0.00002 0.00031 -0.00033 -0.00003 4.01273 R65 2.32932 0.00002 -0.00001 0.00002 0.00001 2.32934 R66 2.86990 0.00001 -0.00000 0.00000 0.00000 2.86990 R67 2.06786 0.00000 0.00001 -0.00000 0.00001 2.06787 R68 2.06579 -0.00000 0.00000 0.00000 0.00000 2.06579 R69 2.06935 -0.00000 -0.00000 -0.00001 -0.00001 2.06934 R70 1.90891 0.00000 0.00000 0.00001 0.00001 1.90892 R71 1.91401 -0.00000 0.00001 -0.00000 0.00001 1.91401 R72 2.33248 -0.00001 0.00000 -0.00002 -0.00001 2.33246 R73 2.87367 0.00000 0.00001 0.00001 0.00002 2.87370 R74 2.06873 -0.00000 -0.00001 -0.00000 -0.00002 2.06871 R75 2.06632 0.00000 0.00000 0.00001 0.00001 2.06633 R76 2.06926 0.00000 0.00002 -0.00000 0.00002 2.06928 R77 1.92322 -0.00001 0.00001 -0.00001 0.00000 1.92322 R78 1.91172 0.00000 0.00001 0.00000 0.00001 1.91173 R79 2.32513 0.00000 -0.00001 0.00001 0.00000 2.32514 R80 2.86499 0.00001 -0.00001 0.00000 -0.00000 2.86498 R81 2.06623 -0.00000 0.00002 -0.00000 0.00001 2.06624 R82 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R83 2.07042 0.00000 -0.00001 0.00000 -0.00001 2.07041 R84 1.90995 -0.00000 0.00000 -0.00000 -0.00000 1.90995 R85 1.91152 -0.00000 0.00000 -0.00001 -0.00000 1.91151 R86 2.32937 -0.00000 0.00000 -0.00002 -0.00001 2.32936 R87 2.86911 0.00000 0.00000 -0.00000 0.00000 2.86911 R88 2.07124 0.00000 -0.00001 0.00001 -0.00000 2.07123 R89 2.06372 -0.00002 0.00001 -0.00002 -0.00001 2.06371 R90 2.06754 -0.00000 0.00001 -0.00001 -0.00000 2.06754 R91 1.90794 -0.00000 0.00000 -0.00000 0.00000 1.90794 R92 1.91020 0.00000 -0.00000 0.00000 0.00000 1.91020 A1 2.04606 -0.00000 -0.00002 0.00002 -0.00000 2.04606 A2 2.14112 -0.00001 0.00000 -0.00004 -0.00004 2.14108 A3 2.09399 0.00001 0.00004 0.00002 0.00006 2.09405 A4 1.86846 0.00001 -0.00010 0.00003 -0.00006 1.86839 A5 1.94067 -0.00001 0.00002 -0.00009 -0.00007 1.94060 A6 1.86270 0.00000 0.00005 -0.00003 0.00002 1.86272 A7 1.94750 0.00000 -0.00000 0.00008 0.00008 1.94758 A8 1.93626 -0.00001 -0.00000 -0.00002 -0.00003 1.93623 A9 1.90641 0.00000 0.00003 0.00002 0.00005 1.90646 A10 2.09622 0.00002 -0.00005 0.00006 0.00000 2.09622 A11 2.04646 -0.00001 0.00004 0.00000 0.00004 2.04650 A12 2.13999 -0.00001 0.00002 -0.00006 -0.00004 2.13995 A13 1.96227 0.00001 0.00000 0.00015 0.00015 1.96242 A14 1.87137 -0.00000 0.00003 -0.00011 -0.00007 1.87129 A15 1.90423 0.00001 -0.00001 0.00011 0.00010 1.90433 A16 1.91304 -0.00000 -0.00002 -0.00008 -0.00011 1.91293 A17 1.92681 -0.00001 0.00002 -0.00005 -0.00003 1.92678 A18 1.88373 -0.00000 -0.00002 -0.00003 -0.00005 1.88368 A19 1.82256 0.00000 0.00028 -0.00015 0.00013 1.82269 A20 2.04535 0.00000 -0.00004 -0.00001 -0.00005 2.04530 A21 2.15025 -0.00002 0.00009 -0.00010 -0.00001 2.15024 A22 2.08730 0.00002 -0.00007 0.00012 0.00005 2.08735 A23 1.94675 -0.00002 -0.00003 0.00001 -0.00001 1.94674 A24 1.89978 -0.00001 -0.00002 -0.00004 -0.00006 1.89972 A25 1.86247 0.00001 0.00011 -0.00013 -0.00002 1.86245 A26 1.98610 0.00005 -0.00011 0.00018 0.00007 1.98618 A27 1.84015 -0.00002 0.00009 -0.00009 0.00001 1.84016 A28 1.92412 -0.00001 -0.00003 0.00005 0.00001 1.92414 A29 2.11586 -0.00004 0.00007 -0.00013 -0.00007 2.11580 A30 2.02298 0.00003 -0.00008 0.00012 0.00004 2.02302 A31 2.14434 0.00000 0.00001 0.00001 0.00003 2.14437 A32 1.99845 -0.00002 0.00008 -0.00009 -0.00001 1.99844 A33 1.87093 -0.00001 -0.00004 -0.00002 -0.00006 1.87086 A34 1.91316 0.00003 -0.00006 0.00008 0.00003 1.91319 A35 1.90297 0.00001 0.00001 0.00006 0.00007 1.90304 A36 1.90083 0.00000 -0.00004 0.00010 0.00006 1.90088 A37 1.87347 -0.00001 0.00004 -0.00013 -0.00009 1.87339 A38 1.77870 -0.00002 -0.00005 -0.00007 -0.00012 1.77857 A39 2.07295 0.00000 -0.00002 0.00005 0.00002 2.07298 A40 2.10400 -0.00000 -0.00001 0.00002 0.00001 2.10401 A41 2.08122 -0.00000 0.00001 -0.00002 -0.00001 2.08122 A42 1.96984 0.00000 -0.00006 0.00009 0.00003 1.96987 A43 1.89840 0.00001 -0.00003 0.00003 -0.00001 1.89840 A44 1.90174 -0.00000 0.00002 -0.00006 -0.00004 1.90170 A45 1.94366 -0.00002 0.00004 0.00001 0.00004 1.94370 A46 1.83286 0.00001 0.00000 0.00001 0.00002 1.83288 A47 1.91592 -0.00000 0.00003 -0.00009 -0.00005 1.91587 A48 2.09057 0.00000 0.00000 0.00001 0.00001 2.09059 A49 2.03245 0.00001 -0.00001 -0.00001 -0.00001 2.03243 A50 2.15878 -0.00001 0.00001 -0.00001 -0.00000 2.15877 A51 2.00282 0.00000 0.00006 -0.00004 0.00003 2.00284 A52 1.87319 0.00001 -0.00002 -0.00002 -0.00004 1.87315 A53 1.90555 -0.00002 -0.00001 0.00004 0.00003 1.90558 A54 1.92225 -0.00001 -0.00001 -0.00007 -0.00008 1.92216 A55 1.88712 0.00001 -0.00001 0.00007 0.00006 1.88718 A56 1.86854 0.00000 -0.00001 0.00002 0.00001 1.86855 A57 2.16257 -0.00000 -0.00001 -0.00004 -0.00005 2.16251 A58 2.29109 0.00001 0.00002 0.00003 0.00005 2.29114 A59 1.82944 -0.00000 -0.00000 0.00000 -0.00000 1.82944 A60 1.89620 -0.00000 0.00001 -0.00001 -0.00000 1.89620 A61 2.20368 0.00000 -0.00004 0.00003 -0.00000 2.20368 A62 2.18324 -0.00000 0.00002 -0.00002 0.00000 2.18324 A63 1.91785 0.00001 -0.00000 -0.00001 -0.00001 1.91784 A64 2.24498 -0.00001 0.00002 -0.00004 -0.00002 2.24496 A65 2.12034 0.00000 -0.00002 0.00005 0.00003 2.12037 A66 1.92505 0.00001 -0.00001 0.00002 0.00001 1.92506 A67 2.16478 -0.00000 0.00002 -0.00001 0.00001 2.16479 A68 2.19333 -0.00000 -0.00001 -0.00001 -0.00002 2.19331 A69 1.85617 -0.00001 0.00001 -0.00001 0.00000 1.85617 A70 2.21965 0.00003 -0.00046 0.00053 0.00006 2.21972 A71 2.18963 -0.00002 0.00041 -0.00045 -0.00004 2.18959 A72 2.06808 0.00004 -0.00008 0.00002 -0.00006 2.06802 A73 2.12030 -0.00007 0.00005 -0.00010 -0.00005 2.12024 A74 2.06556 0.00003 -0.00003 0.00002 -0.00001 2.06555 A75 1.99798 -0.00002 0.00001 -0.00004 -0.00003 1.99795 A76 1.95238 0.00008 -0.00007 0.00008 0.00002 1.95240 A77 1.85481 -0.00003 0.00004 -0.00009 -0.00006 1.85475 A78 1.89937 -0.00003 0.00003 -0.00003 0.00001 1.89938 A79 1.84300 0.00002 -0.00003 0.00008 0.00005 1.84305 A80 1.91137 -0.00002 0.00002 0.00000 0.00002 1.91139 A81 2.09899 0.00001 -0.00001 0.00003 0.00002 2.09901 A82 2.02538 0.00001 -0.00002 0.00001 -0.00000 2.02538 A83 2.15876 -0.00002 0.00002 -0.00004 -0.00002 2.15874 A84 1.99070 -0.00001 0.00002 -0.00004 -0.00001 1.99068 A85 1.89964 0.00004 -0.00004 0.00000 -0.00004 1.89961 A86 1.87663 -0.00003 0.00004 -0.00002 0.00002 1.87665 A87 1.88564 -0.00000 0.00003 0.00003 0.00006 1.88570 A88 1.94238 0.00001 -0.00004 0.00001 -0.00003 1.94234 A89 1.86456 0.00000 -0.00001 0.00001 0.00000 1.86457 A90 2.17388 -0.00004 -0.00008 0.00003 -0.00005 2.17383 A91 2.28096 0.00003 0.00007 -0.00004 0.00003 2.28099 A92 1.82795 0.00001 0.00001 0.00001 0.00002 1.82797 A93 1.89639 -0.00000 0.00001 -0.00001 -0.00001 1.89638 A94 2.20264 -0.00000 -0.00003 0.00003 -0.00001 2.20263 A95 2.18408 0.00000 0.00003 -0.00002 0.00001 2.18410 A96 1.92101 -0.00001 -0.00002 0.00002 -0.00000 1.92101 A97 2.23412 -0.00000 0.00002 -0.00004 -0.00002 2.23411 A98 2.12776 0.00001 -0.00000 0.00003 0.00002 2.12778 A99 1.92503 0.00001 -0.00001 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0.00007 0.20972 D213 2.33912 0.00000 -0.00026 0.00032 0.00006 2.33917 D214 1.20764 0.00000 -0.00025 0.00016 -0.00009 1.20755 D215 -2.95819 0.00000 -0.00020 0.00012 -0.00008 -2.95827 D216 -0.82873 0.00001 -0.00024 0.00015 -0.00009 -0.82882 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.010081 0.001800 NO RMS Displacement 0.002137 0.001200 NO Predicted change in Energy=-2.775707D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 02:01:15 2025, MaxMem= 4026531840 cpu: 3.4 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.065828 4.824291 -0.709575 2 6 0 1.835695 4.977430 -1.478261 3 6 0 1.487394 6.469807 -1.476241 4 8 0 1.357826 7.079159 -0.398767 5 6 0 0.694975 4.127364 -0.880431 6 16 0 -0.825508 4.140937 -1.937716 7 1 0 3.146650 5.358256 0.145746 8 1 0 2.051938 4.628560 -2.490151 9 1 0 1.068462 3.103548 -0.787917 10 1 0 0.464240 4.493337 0.123398 11 7 0 -0.519518 8.978509 0.922225 12 6 0 -1.504400 8.034622 1.446867 13 6 0 -0.911198 7.166139 2.576989 14 8 0 -1.432821 7.125619 3.691705 15 6 0 -2.085795 7.218456 0.274756 16 16 0 -3.330323 5.941394 0.771338 17 1 0 0.202599 8.604888 0.310694 18 1 0 -2.287862 8.628654 1.918235 19 1 0 -2.557669 7.928991 -0.411729 20 1 0 -1.274804 6.729602 -0.269566 21 7 0 -2.729233 -3.386840 2.161727 22 6 0 -3.135374 -2.011543 1.916629 23 6 0 -3.958664 -1.851720 0.624166 24 8 0 -4.790413 -0.940432 0.534197 25 6 0 -1.868537 -1.112350 1.895612 26 6 0 -2.138879 0.345078 1.708804 27 7 0 -2.735214 1.149013 2.665904 28 6 0 -1.908664 1.178858 0.644238 29 6 0 -2.855395 2.398164 2.166550 30 7 0 -2.363609 2.451032 0.936454 31 1 0 -1.741912 -3.600224 2.218906 32 1 0 -3.804443 -1.689733 2.720613 33 1 0 -1.333662 -1.279345 2.838979 34 1 0 -1.206429 -1.442321 1.088105 35 1 0 -3.026029 0.862106 3.591950 36 1 0 -1.452258 0.947547 -0.307020 37 1 0 -3.287326 3.226386 2.707975 38 7 0 -7.356993 0.136636 -0.491576 39 6 0 -7.697946 0.280035 -1.895657 40 6 0 -8.468603 -0.917319 -2.492211 41 8 0 -8.735165 -0.947265 -3.694676 42 6 0 -6.446244 0.554564 -2.768725 43 6 0 -5.687736 1.780418 -2.377298 44 7 0 -6.028207 3.069242 -2.755093 45 6 0 -4.581433 1.931039 -1.581565 46 6 0 -5.146668 3.930209 -2.198504 47 7 0 -4.251913 3.269457 -1.475801 48 1 0 -6.486253 -0.337384 -0.247850 49 1 0 -8.382602 1.132234 -1.959608 50 1 0 -5.767614 -0.302858 -2.693987 51 1 0 -6.776234 0.607428 -3.810066 52 1 0 -6.798474 3.332022 -3.356702 53 1 0 -4.023459 1.163885 -1.067386 54 1 0 -5.183410 4.999977 -2.338563 55 30 0 -2.597013 4.068861 -0.412184 56 6 0 4.048235 3.946746 -1.060129 57 8 0 3.977040 3.241762 -2.068746 58 6 0 5.242932 3.893050 -0.124064 59 1 0 6.154695 4.058450 -0.706089 60 1 0 5.198233 4.626392 0.685401 61 1 0 5.307781 2.890026 0.310530 62 7 0 1.373292 7.074541 -2.665581 63 1 0 1.443916 6.563820 -3.534251 64 1 0 1.119692 8.054244 -2.707305 65 6 0 -0.549011 10.311970 1.190562 66 8 0 -1.396597 10.839118 1.916629 67 6 0 0.544611 11.130377 0.522197 68 1 0 1.106256 11.668347 1.292614 69 1 0 1.239861 10.529065 -0.069994 70 1 0 0.080491 11.879632 -0.127624 71 7 0 0.205189 6.462860 2.260477 72 1 0 0.692922 6.575721 1.374392 73 1 0 0.662495 5.941338 2.996895 74 6 0 -3.640206 -4.316234 2.587304 75 8 0 -4.840647 -4.052261 2.643550 76 6 0 -3.077631 -5.668251 2.979823 77 1 0 -3.682466 -6.452992 2.517331 78 1 0 -2.031542 -5.802279 2.692308 79 1 0 -3.159910 -5.783469 4.066251 80 7 0 -3.668938 -2.698491 -0.378851 81 1 0 -3.043536 -3.479922 -0.238294 82 1 0 -4.187408 -2.643347 -1.245650 83 6 0 -7.993252 0.866257 0.476957 84 8 0 -8.964734 1.585846 0.236494 85 6 0 -7.441873 0.701466 1.881935 86 1 0 -8.164960 0.138883 2.483576 87 1 0 -6.480478 0.183894 1.903342 88 1 0 -7.338756 1.691222 2.336680 89 7 0 -8.825523 -1.885329 -1.621949 90 1 0 -8.589146 -1.820337 -0.642524 91 1 0 -9.353715 -2.681417 -1.952161 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679250 0.0273403 0.0239714 Leave Link 202 at Sun Jan 5 02:01:15 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7586.7767114411 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6773 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.67D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 436 GePol: Fraction of low-weight points (<1% of avg) = 6.44% GePol: Cavity surface area = 864.511 Ang**2 GePol: Cavity volume = 974.129 Ang**3 Leave Link 301 at Sun Jan 5 02:01:15 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27099 LenP2D= 83133. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 02:01:16 2025, MaxMem= 4026531840 cpu: 21.7 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 02:01:16 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000302 -0.000384 0.000031 Rot= 1.000000 -0.000011 0.000001 0.000005 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 02:01:17 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137620587. Iteration 1 A*A^-1 deviation from unit magnitude is 1.62D-14 for 821. Iteration 1 A*A^-1 deviation from orthogonality is 6.89D-15 for 5251 821. Iteration 1 A^-1*A deviation from unit magnitude is 1.58D-14 for 821. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-10 for 6762 6756. Iteration 2 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3389. Iteration 2 A*A^-1 deviation from orthogonality is 1.27D-14 for 5985 268. Iteration 2 A^-1*A deviation from unit magnitude is 2.89D-15 for 253. Iteration 2 A^-1*A deviation from orthogonality is 1.68D-15 for 5919 2247. E= -3298.68966899220 DIIS: error= 7.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68966899220 IErMin= 1 ErrMin= 7.04D-05 ErrMax= 7.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-06 BMatP= 8.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 RMSDP=6.09D-06 MaxDP=4.56D-04 OVMax= 8.46D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.09D-06 CP: 1.00D+00 E= -3298.68968625040 Delta-E= -0.000017258197 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68968625040 IErMin= 2 ErrMin= 1.00D-05 ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 8.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.747D-01 0.107D+01 Coeff: -0.747D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=9.31D-07 MaxDP=4.82D-05 DE=-1.73D-05 OVMax= 1.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.33D-07 CP: 1.00D+00 1.09D+00 E= -3298.68968644958 Delta-E= -0.000000199188 Rises=F Damp=F DIIS: error= 6.85D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68968644958 IErMin= 3 ErrMin= 6.85D-06 ErrMax= 6.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-08 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-01 0.491D+00 0.547D+00 Coeff: -0.383D-01 0.491D+00 0.547D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=4.33D-05 DE=-1.99D-07 OVMax= 5.95D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.26D-07 CP: 1.00D+00 1.10D+00 7.11D-01 E= -3298.68968647719 Delta-E= -0.000000027607 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68968647719 IErMin= 4 ErrMin= 4.66D-06 ErrMax= 4.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 5.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.129D+00 0.375D+00 0.507D+00 Coeff: -0.114D-01 0.129D+00 0.375D+00 0.507D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.85D-05 DE=-2.76D-08 OVMax= 2.87D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.57D-08 CP: 1.00D+00 1.11D+00 7.98D-01 6.51D-01 E= -3298.68968649277 Delta-E= -0.000000015581 Rises=F Damp=F DIIS: error= 5.82D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68968649277 IErMin= 5 ErrMin= 5.82D-07 ErrMax= 5.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-10 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02 0.112D-01 0.111D+00 0.213D+00 0.666D+00 Coeff: -0.163D-02 0.112D-01 0.111D+00 0.213D+00 0.666D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=4.33D-06 DE=-1.56D-08 OVMax= 4.07D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.12D-08 CP: 1.00D+00 1.11D+00 8.15D-01 6.91D-01 7.65D-01 E= -3298.68968649290 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68968649290 IErMin= 6 ErrMin= 2.68D-07 ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 5.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.713D-03-0.131D-01 0.887D-02 0.489D-01 0.398D+00 0.557D+00 Coeff: 0.713D-03-0.131D-01 0.887D-02 0.489D-01 0.398D+00 0.557D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=1.49D-06 DE=-1.26D-10 OVMax= 1.63D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.57D-09 CP: 1.00D+00 1.11D+00 8.21D-01 6.95D-01 8.24D-01 CP: 6.44D-01 E= -3298.68968649325 Delta-E= -0.000000000357 Rises=F Damp=F DIIS: error= 6.82D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68968649325 IErMin= 7 ErrMin= 6.82D-08 ErrMax= 6.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-03-0.769D-02-0.901D-03 0.159D-01 0.185D+00 0.306D+00 Coeff-Com: 0.502D+00 Coeff: 0.468D-03-0.769D-02-0.901D-03 0.159D-01 0.185D+00 0.306D+00 Coeff: 0.502D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.40D-09 MaxDP=4.55D-07 DE=-3.57D-10 OVMax= 4.98D-07 Error on total polarization charges = 0.01321 SCF Done: E(RB3LYP) = -3298.68968649 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0283 KE= 3.207783666828D+03 PE=-2.294221549447D+04 EE= 8.848965429704D+03 Leave Link 502 at Sun Jan 5 02:02:18 2025, MaxMem= 4026531840 cpu: 1368.0 elap: 61.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 02:02:18 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= 42778 NPrTT= 267116 LenC2= 27099 LenP2D= 83133. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 306 Leave Link 701 at Sun Jan 5 02:02:21 2025, MaxMem= 4026531840 cpu: 71.1 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 02:02:21 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 02:02:34 2025, MaxMem= 4026531840 cpu: 305.2 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.92146597D+00-8.93282849D+00-7.04366339D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000008384 -0.000005560 -0.000004548 2 6 0.000014025 0.000024605 -0.000004355 3 6 0.000006316 -0.000025490 0.000008933 4 8 0.000005979 0.000005926 0.000002025 5 6 -0.000005269 0.000008142 0.000007876 6 16 -0.000029214 -0.000022655 -0.000000812 7 1 0.000000594 -0.000000269 -0.000008159 8 1 -0.000002112 -0.000000418 -0.000003958 9 1 -0.000000548 -0.000000302 -0.000008481 10 1 -0.000001222 -0.000007703 -0.000005366 11 7 0.000016790 0.000003174 -0.000069474 12 6 -0.000039098 -0.000045764 0.000023758 13 6 0.000041692 0.000009535 -0.000041141 14 8 -0.000017889 -0.000004144 0.000031528 15 6 0.000009678 0.000010732 0.000019509 16 16 -0.000011541 -0.000023148 -0.000008197 17 1 0.000008144 -0.000004355 0.000027512 18 1 0.000010458 -0.000009403 0.000008045 19 1 0.000000293 0.000002053 0.000002761 20 1 0.000005666 -0.000006467 -0.000005282 21 7 0.000004584 -0.000003584 -0.000004307 22 6 -0.000004720 -0.000004169 -0.000011455 23 6 -0.000014243 0.000014238 0.000005636 24 8 0.000021980 -0.000013810 -0.000005587 25 6 0.000005092 -0.000003448 0.000004302 26 6 0.000008795 0.000000471 -0.000005828 27 7 0.000003330 -0.000008457 0.000011995 28 6 -0.000013555 0.000004406 0.000016174 29 6 -0.000002303 0.000005962 -0.000003483 30 7 0.000026664 -0.000031807 -0.000053144 31 1 -0.000004623 -0.000001921 -0.000005131 32 1 0.000003665 0.000007104 -0.000005364 33 1 0.000002272 -0.000004217 -0.000003101 34 1 -0.000002493 -0.000001102 -0.000003274 35 1 0.000002433 -0.000000908 0.000003008 36 1 -0.000003717 -0.000003026 -0.000002615 37 1 -0.000003486 -0.000003183 -0.000000018 38 7 0.000017516 -0.000014361 -0.000026185 39 6 0.000007740 0.000040038 0.000010016 40 6 -0.000020487 0.000005533 0.000007289 41 8 -0.000001253 -0.000002249 0.000000192 42 6 0.000010967 -0.000011573 -0.000006567 43 6 -0.000007622 0.000001796 0.000014655 44 7 0.000001775 0.000004287 -0.000004717 45 6 -0.000009243 -0.000001303 0.000015274 46 6 -0.000015489 -0.000015287 -0.000003646 47 7 0.000025014 0.000046110 -0.000000651 48 1 -0.000006088 0.000004791 0.000000776 49 1 0.000003669 0.000001241 0.000004433 50 1 -0.000004627 0.000004043 -0.000002716 51 1 -0.000010888 0.000009200 0.000005232 52 1 0.000001525 0.000003477 0.000002214 53 1 -0.000006149 0.000000768 -0.000001273 54 1 -0.000005789 0.000005216 0.000012307 55 30 0.000009929 0.000049535 0.000034776 56 6 0.000006143 -0.000004646 -0.000002669 57 8 -0.000010795 -0.000001137 -0.000012572 58 6 0.000011484 -0.000003475 0.000004825 59 1 -0.000000213 0.000001281 -0.000003653 60 1 -0.000002693 -0.000006450 -0.000006643 61 1 0.000001076 -0.000003324 -0.000010682 62 7 -0.000007733 0.000007991 -0.000024769 63 1 0.000000998 -0.000000749 0.000006346 64 1 -0.000003273 -0.000001311 0.000003456 65 6 0.000015461 0.000018984 0.000050181 66 8 0.000001142 -0.000003796 0.000001980 67 6 0.000005474 0.000001546 0.000000469 68 1 0.000001081 -0.000003111 0.000003560 69 1 0.000000521 -0.000001028 0.000007328 70 1 0.000003270 -0.000000532 0.000001277 71 7 -0.000010262 -0.000015678 0.000005527 72 1 -0.000000030 0.000007044 0.000011424 73 1 0.000007431 0.000008030 0.000003265 74 6 -0.000000475 -0.000000633 -0.000008173 75 8 -0.000000638 0.000005990 -0.000000663 76 6 0.000005925 -0.000010797 -0.000004703 77 1 0.000000836 -0.000000470 -0.000009480 78 1 -0.000004916 -0.000001372 -0.000007245 79 1 -0.000000030 -0.000007589 -0.000006213 80 7 0.000000031 0.000000104 -0.000007171 81 1 -0.000007392 -0.000002574 -0.000006805 82 1 -0.000000144 0.000000913 -0.000006215 83 6 -0.000043150 -0.000015572 0.000026889 84 8 0.000009054 0.000022005 0.000002200 85 6 0.000010997 0.000015490 0.000005592 86 1 -0.000001193 -0.000002954 -0.000002613 87 1 -0.000008399 0.000004923 0.000005209 88 1 0.000001377 -0.000002046 0.000007219 89 7 0.000007576 -0.000006364 -0.000001600 90 1 -0.000001417 0.000000420 -0.000000354 91 1 -0.000011657 0.000008590 0.000004087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069474 RMS 0.000013528 Leave Link 716 at Sun Jan 5 02:02:34 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 0.000090079 RMS 0.000015448 Search for a local minimum. Step number 111 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15448D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 82 83 84 87 86 89 90 91 93 85 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 DE= -3.41D-07 DEPred=-2.78D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 9.90D-03 DXMaxT set to 1.69D-01 ITU= 0 0 0 0 1 1 -1 1 1 1 1 -1 1 -1 1 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 1 1 1 1 -1 -1 1 1 1 0 0 1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 -1 ITU= 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 1 Eigenvalues --- 0.00002 0.00053 0.00078 0.00182 0.00220 Eigenvalues --- 0.00267 0.00321 0.00371 0.00393 0.00443 Eigenvalues --- 0.00481 0.00522 0.00573 0.00603 0.00694 Eigenvalues --- 0.00728 0.00731 0.00826 0.00908 0.00944 Eigenvalues --- 0.01020 0.01129 0.01243 0.01346 0.01379 Eigenvalues --- 0.01413 0.01476 0.01497 0.01574 0.01653 Eigenvalues --- 0.01824 0.01924 0.02029 0.02074 0.02084 Eigenvalues --- 0.02154 0.02173 0.02191 0.02219 0.02262 Eigenvalues --- 0.02321 0.02365 0.02376 0.02440 0.02463 Eigenvalues --- 0.02501 0.02519 0.02555 0.02626 0.02725 Eigenvalues --- 0.02909 0.03180 0.03201 0.03241 0.03527 Eigenvalues --- 0.03567 0.03774 0.03869 0.04002 0.04043 Eigenvalues --- 0.04172 0.04251 0.04384 0.04605 0.04807 Eigenvalues --- 0.04936 0.05096 0.05123 0.05350 0.05409 Eigenvalues --- 0.05527 0.05550 0.05857 0.05969 0.06143 Eigenvalues --- 0.06183 0.06377 0.06440 0.06536 0.06685 Eigenvalues --- 0.06807 0.06938 0.06966 0.07023 0.07245 Eigenvalues --- 0.07557 0.07569 0.07611 0.07695 0.07861 Eigenvalues --- 0.08294 0.09461 0.09580 0.09672 0.10058 Eigenvalues --- 0.10620 0.11106 0.11345 0.11690 0.12449 Eigenvalues --- 0.13006 0.13343 0.13690 0.14067 0.14485 Eigenvalues --- 0.14839 0.15010 0.15315 0.15361 0.15607 Eigenvalues --- 0.15838 0.15867 0.15915 0.15925 0.15969 Eigenvalues --- 0.15974 0.15982 0.15985 0.15993 0.15995 Eigenvalues --- 0.16002 0.16004 0.16010 0.16013 0.16023 Eigenvalues --- 0.16035 0.16054 0.16068 0.16092 0.16135 Eigenvalues --- 0.16194 0.16210 0.16262 0.16376 0.16573 Eigenvalues --- 0.16782 0.17053 0.17638 0.18102 0.18235 Eigenvalues --- 0.18587 0.19702 0.19927 0.20111 0.21174 Eigenvalues --- 0.21507 0.21994 0.22162 0.22252 0.22632 Eigenvalues --- 0.22905 0.23097 0.23279 0.23538 0.23725 Eigenvalues --- 0.23837 0.23970 0.24411 0.24662 0.24880 Eigenvalues --- 0.24977 0.25078 0.25154 0.25251 0.25283 Eigenvalues --- 0.25397 0.25617 0.25731 0.25837 0.25955 Eigenvalues --- 0.26552 0.26742 0.27488 0.28474 0.28985 Eigenvalues --- 0.29209 0.29617 0.29978 0.30068 0.30507 Eigenvalues --- 0.30950 0.31539 0.31582 0.31597 0.31785 Eigenvalues --- 0.31927 0.32141 0.33356 0.33650 0.33831 Eigenvalues --- 0.34679 0.34752 0.34783 0.34807 0.34810 Eigenvalues --- 0.34812 0.34814 0.34815 0.34818 0.34828 Eigenvalues --- 0.34858 0.34931 0.35447 0.35775 0.35848 Eigenvalues --- 0.35930 0.35945 0.36028 0.36034 0.36049 Eigenvalues --- 0.36079 0.36096 0.36111 0.36130 0.36146 Eigenvalues --- 0.36197 0.36451 0.36510 0.36541 0.37654 Eigenvalues --- 0.39350 0.39805 0.42489 0.44207 0.44882 Eigenvalues --- 0.45491 0.45961 0.45974 0.45984 0.45996 Eigenvalues --- 0.46017 0.46106 0.46444 0.47524 0.47905 Eigenvalues --- 0.48314 0.51036 0.51174 0.51244 0.51435 Eigenvalues --- 0.51493 0.51598 0.52222 0.53134 0.54088 Eigenvalues --- 0.54381 0.55014 0.55243 0.56089 0.56384 Eigenvalues --- 0.56664 0.57737 0.57858 0.58587 0.61968 Eigenvalues --- 0.73389 0.91251 0.91487 0.91973 0.93740 Eigenvalues --- 0.96324 0.97521 0.98046 1.02053 1.42772 Eigenvalues --- 1.63640 3.35410 Eigenvalue 1 is 2.47D-05 Eigenvector: D198 D197 D196 D195 D194 1 -0.23338 -0.22562 -0.22553 -0.21466 -0.20690 D193 D207 D206 D205 D214 1 -0.20681 -0.19123 -0.18442 -0.17558 0.14259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.20024321D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.41D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3439996975D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.50D-07 Info= 0 Equed=N FErr= 2.92D-11 BErr= 8.57D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.92623 -0.21627 -0.53309 -0.11744 -0.18328 RFO-DIIS coefs: -0.22793 0.23351 0.19907 0.02540 -0.10619 Iteration 1 RMS(Cart)= 0.00351695 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 ITry= 1 IFail=0 DXMaxC= 1.81D-02 DCOld= 1.00D+10 DXMaxT= 1.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75638 -0.00000 0.00002 -0.00000 0.00002 2.75640 R2 1.91154 -0.00000 -0.00001 0.00000 -0.00000 1.91154 R3 2.57592 0.00001 -0.00000 -0.00002 -0.00002 2.57590 R4 2.89598 -0.00002 0.00003 -0.00005 -0.00003 2.89595 R5 2.91609 0.00002 -0.00004 0.00003 -0.00000 2.91609 R6 2.06352 0.00000 -0.00003 0.00003 -0.00000 2.06352 R7 2.35197 0.00000 -0.00001 0.00003 0.00002 2.35199 R8 2.53058 0.00002 0.00001 -0.00001 0.00000 2.53058 R9 3.49977 -0.00000 0.00012 0.00002 0.00013 3.49991 R10 2.06686 -0.00000 0.00001 -0.00001 0.00000 2.06686 R11 2.06564 -0.00001 -0.00002 0.00001 -0.00001 2.06563 R12 4.41997 -0.00000 0.00045 -0.00011 0.00034 4.42031 R13 2.76195 0.00004 0.00017 -0.00005 0.00011 2.76207 R14 1.92253 -0.00001 0.00005 -0.00002 0.00003 1.92255 R15 2.57099 0.00003 0.00000 0.00003 0.00003 2.57102 R16 2.91736 -0.00001 -0.00007 -0.00001 -0.00008 2.91728 R17 2.91410 -0.00000 -0.00006 -0.00001 -0.00007 2.91403 R18 2.06047 -0.00001 -0.00000 -0.00001 -0.00001 2.06046 R19 2.32699 0.00004 -0.00003 0.00004 0.00001 2.32700 R20 2.56412 -0.00002 0.00008 -0.00004 0.00004 2.56415 R21 3.49795 -0.00000 -0.00015 0.00003 -0.00011 3.49784 R22 2.06904 0.00000 0.00005 -0.00001 0.00004 2.06908 R23 2.06402 0.00001 -0.00002 0.00001 -0.00001 2.06401 R24 4.40952 -0.00002 -0.00020 -0.00006 -0.00026 4.40927 R25 2.74919 0.00001 0.00004 -0.00002 0.00002 2.74921 R26 1.91190 -0.00000 0.00000 -0.00001 -0.00000 1.91190 R27 2.58745 -0.00000 -0.00000 -0.00000 -0.00001 2.58744 R28 2.91153 -0.00000 -0.00003 0.00003 0.00000 2.91153 R29 2.93600 -0.00001 -0.00004 0.00003 -0.00001 2.93599 R30 2.06803 -0.00000 -0.00000 -0.00000 -0.00001 2.06802 R31 2.33773 -0.00003 0.00001 -0.00000 0.00001 2.33774 R32 2.54026 0.00001 0.00003 -0.00000 0.00002 2.54029 R33 2.82328 0.00001 0.00000 -0.00000 -0.00000 2.82328 R34 2.07347 0.00000 -0.00002 0.00001 -0.00001 2.07346 R35 2.06952 -0.00000 -0.00000 -0.00000 -0.00000 2.06951 R36 2.61709 0.00001 0.00005 -0.00003 0.00002 2.61711 R37 2.59209 0.00000 0.00002 -0.00000 0.00001 2.59210 R38 2.55230 0.00001 -0.00005 0.00001 -0.00004 2.55227 R39 1.91269 0.00000 -0.00003 0.00002 -0.00001 1.91268 R40 2.61219 -0.00000 0.00007 -0.00004 0.00003 2.61222 R41 2.04117 -0.00000 0.00001 -0.00000 0.00000 2.04117 R42 2.50543 0.00001 -0.00004 0.00004 -0.00000 2.50542 R43 2.04026 0.00000 -0.00000 0.00001 0.00000 2.04026 R44 4.00456 0.00001 0.00024 0.00000 0.00024 4.00480 R45 2.74385 -0.00001 0.00008 -0.00004 0.00004 2.74389 R46 1.92927 -0.00001 0.00003 -0.00003 0.00001 1.92927 R47 2.58777 0.00004 0.00002 0.00002 0.00004 2.58781 R48 2.91744 0.00002 0.00002 0.00002 0.00004 2.91748 R49 2.93021 0.00001 0.00001 -0.00002 -0.00001 2.93021 R50 2.06930 -0.00001 -0.00000 -0.00001 -0.00001 2.06929 R51 2.32818 0.00000 0.00001 -0.00000 0.00001 2.32819 R52 2.55063 0.00000 -0.00000 0.00001 0.00001 2.55064 R53 2.82276 -0.00000 -0.00000 -0.00001 -0.00001 2.82275 R54 2.07121 -0.00000 -0.00002 0.00001 -0.00001 2.07120 R55 2.06671 -0.00000 -0.00001 0.00000 -0.00001 2.06670 R56 2.61829 -0.00001 -0.00003 0.00000 -0.00003 2.61826 R57 2.59091 0.00001 -0.00002 0.00001 -0.00001 2.59090 R58 2.55509 -0.00002 0.00001 -0.00001 -0.00000 2.55509 R59 1.91255 -0.00000 0.00001 -0.00000 0.00000 1.91255 R60 2.61243 0.00002 0.00001 0.00000 0.00002 2.61244 R61 2.03901 -0.00000 -0.00002 0.00001 -0.00001 2.03900 R62 2.50663 0.00000 0.00002 0.00000 0.00003 2.50666 R63 2.04000 0.00000 0.00000 0.00000 0.00000 2.04001 R64 4.01273 -0.00001 -0.00001 -0.00016 -0.00016 4.01257 R65 2.32934 0.00001 0.00003 -0.00001 0.00002 2.32935 R66 2.86990 0.00001 -0.00002 0.00004 0.00002 2.86991 R67 2.06787 -0.00000 0.00004 -0.00000 0.00003 2.06790 R68 2.06579 -0.00000 -0.00001 -0.00000 -0.00001 2.06579 R69 2.06934 -0.00000 -0.00003 -0.00000 -0.00003 2.06931 R70 1.90892 -0.00000 0.00003 -0.00002 0.00001 1.90892 R71 1.91401 -0.00000 0.00001 -0.00000 0.00001 1.91402 R72 2.33246 -0.00000 -0.00004 0.00001 -0.00003 2.33243 R73 2.87370 0.00000 0.00007 -0.00004 0.00004 2.87373 R74 2.06871 -0.00000 -0.00004 -0.00000 -0.00004 2.06867 R75 2.06633 -0.00000 0.00001 -0.00001 0.00000 2.06633 R76 2.06928 0.00000 0.00004 0.00000 0.00004 2.06931 R77 1.92322 -0.00001 0.00000 -0.00001 -0.00001 1.92322 R78 1.91173 -0.00000 0.00002 -0.00001 0.00001 1.91174 R79 2.32514 0.00000 -0.00001 0.00001 -0.00000 2.32513 R80 2.86498 0.00001 -0.00000 0.00001 0.00001 2.86500 R81 2.06624 -0.00000 0.00003 0.00000 0.00004 2.06628 R82 2.06571 -0.00000 -0.00001 -0.00001 -0.00002 2.06570 R83 2.07041 0.00000 -0.00001 -0.00001 -0.00002 2.07039 R84 1.90995 -0.00000 0.00001 -0.00001 -0.00000 1.90995 R85 1.91151 0.00000 -0.00001 0.00000 -0.00000 1.91151 R86 2.32936 0.00000 -0.00001 -0.00000 -0.00001 2.32934 R87 2.86911 0.00000 0.00002 -0.00001 0.00001 2.86913 R88 2.07123 0.00000 -0.00002 0.00001 -0.00001 2.07122 R89 2.06371 -0.00001 -0.00001 -0.00000 -0.00002 2.06370 R90 2.06754 -0.00000 0.00002 -0.00000 0.00001 2.06755 R91 1.90794 -0.00000 0.00001 -0.00000 0.00000 1.90794 R92 1.91020 0.00000 0.00000 -0.00000 -0.00000 1.91020 A1 2.04606 -0.00000 0.00002 -0.00009 -0.00007 2.04599 A2 2.14108 0.00000 -0.00008 0.00008 0.00001 2.14109 A3 2.09405 0.00000 0.00010 -0.00001 0.00009 2.09413 A4 1.86839 0.00001 -0.00010 0.00003 -0.00007 1.86832 A5 1.94060 -0.00001 -0.00007 -0.00001 -0.00008 1.94052 A6 1.86272 0.00000 -0.00000 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-3.04720 D140 3.00025 -0.00001 -0.00041 0.00013 -0.00028 2.99997 D141 -0.16793 -0.00000 -0.00002 -0.00005 -0.00007 -0.16799 D142 -3.05898 -0.00002 0.00035 -0.00007 0.00028 -3.05870 D143 0.09369 -0.00003 0.00072 -0.00044 0.00028 0.09398 D144 -0.86023 0.00002 0.00024 0.00000 0.00024 -0.85999 D145 2.29244 0.00002 0.00061 -0.00036 0.00025 2.29269 D146 1.19038 0.00000 0.00039 -0.00003 0.00036 1.19074 D147 -1.94013 -0.00000 0.00077 -0.00040 0.00036 -1.93977 D148 -1.02017 -0.00000 -0.00033 0.00016 -0.00018 -1.02035 D149 1.08663 0.00001 -0.00040 0.00023 -0.00016 1.08647 D150 3.10035 0.00001 -0.00037 0.00023 -0.00014 3.10020 D151 3.03813 -0.00000 -0.00026 0.00015 -0.00011 3.03803 D152 -1.13825 0.00001 -0.00032 0.00023 -0.00009 -1.13834 D153 0.87547 0.00001 -0.00029 0.00022 -0.00007 0.87540 D154 1.03141 -0.00000 -0.00037 0.00013 -0.00023 1.03117 D155 3.13821 0.00001 -0.00043 0.00021 -0.00022 3.13799 D156 -1.13126 0.00001 -0.00040 0.00020 -0.00020 -1.13145 D157 -0.00822 -0.00000 -0.00017 0.00006 -0.00010 -0.00832 D158 3.11320 -0.00001 -0.00040 0.00010 -0.00030 3.11290 D159 -3.13831 -0.00000 0.00022 -0.00032 -0.00010 -3.13841 D160 -0.01689 -0.00001 -0.00001 -0.00029 -0.00030 -0.01719 D161 -1.42220 0.00004 -0.00130 -0.00025 -0.00155 -1.42375 D162 1.68404 0.00004 -0.00144 -0.00024 -0.00168 1.68236 D163 2.74645 0.00002 -0.00118 -0.00032 -0.00150 2.74495 D164 -0.43050 0.00002 -0.00132 -0.00031 -0.00163 -0.43213 D165 0.70467 0.00001 -0.00120 -0.00036 -0.00156 0.70311 D166 -2.47228 0.00001 -0.00134 -0.00035 -0.00168 -2.47396 D167 3.11621 -0.00001 0.00002 -0.00013 -0.00011 3.11610 D168 -0.03853 -0.00000 -0.00068 0.00021 -0.00047 -0.03900 D169 0.00234 -0.00001 0.00013 -0.00014 -0.00001 0.00232 D170 3.13078 -0.00000 -0.00058 0.00020 -0.00037 3.13041 D171 -3.11303 0.00000 0.00011 -0.00006 0.00005 -3.11298 D172 0.00275 0.00001 0.00018 0.00006 0.00025 0.00300 D173 -0.00154 0.00000 -0.00001 -0.00005 -0.00006 -0.00160 D174 3.11424 0.00000 0.00006 0.00007 0.00013 3.11437 D175 -0.00236 0.00002 -0.00020 0.00029 0.00009 -0.00228 D176 3.13637 0.00001 -0.00016 0.00019 0.00002 3.13639 D177 -3.13098 0.00001 0.00049 -0.00005 0.00044 -3.13054 D178 0.00775 -0.00000 0.00053 -0.00015 0.00038 0.00813 D179 0.00017 0.00001 -0.00011 0.00022 0.00011 0.00029 D180 -3.10953 0.00001 -0.00081 0.00047 -0.00034 -3.10987 D181 -3.11746 0.00001 -0.00018 0.00011 -0.00007 -3.11753 D182 0.05602 0.00001 -0.00088 0.00036 -0.00052 0.05550 D183 0.00135 -0.00002 0.00019 -0.00031 -0.00012 0.00123 D184 3.11037 -0.00002 0.00094 -0.00059 0.00035 3.11072 D185 -3.13731 -0.00001 0.00015 -0.00020 -0.00006 -3.13736 D186 -0.02828 -0.00000 0.00090 -0.00048 0.00041 -0.02787 D187 1.56888 0.00001 0.00322 0.00017 0.00339 1.57227 D188 -2.38302 0.00004 0.00351 0.00026 0.00377 -2.37925 D189 -0.41977 0.00004 0.00342 0.00007 0.00349 -0.41628 D190 -1.53404 0.00001 0.00235 0.00049 0.00284 -1.53120 D191 0.79725 0.00003 0.00264 0.00058 0.00322 0.80047 D192 2.76050 0.00004 0.00255 0.00039 0.00294 2.76344 D193 -2.19763 0.00000 0.00366 0.00004 0.00370 -2.19394 D194 -0.07383 0.00000 0.00363 0.00002 0.00366 -0.07018 D195 2.04622 0.00000 0.00370 0.00005 0.00375 2.04997 D196 0.94352 0.00000 0.00316 0.00025 0.00341 0.94694 D197 3.06732 0.00000 0.00314 0.00024 0.00337 3.07070 D198 -1.09581 0.00000 0.00321 0.00026 0.00347 -1.09234 D199 -2.15398 -0.00000 -0.00334 0.00007 -0.00327 -2.15725 D200 -0.03146 -0.00001 -0.00311 0.00000 -0.00311 -0.03457 D201 2.09010 -0.00001 -0.00340 0.00008 -0.00332 2.08678 D202 0.99243 0.00000 -0.00340 0.00046 -0.00294 0.98949 D203 3.11496 0.00000 -0.00317 0.00039 -0.00278 3.11218 D204 -1.04668 0.00000 -0.00346 0.00047 -0.00298 -1.04966 D205 -2.32368 0.00000 0.00436 0.00037 0.00473 -2.31895 D206 -0.19579 0.00000 0.00442 0.00029 0.00471 -0.19108 D207 1.91619 0.00000 0.00451 0.00038 0.00489 1.92108 D208 0.81972 0.00000 0.00421 0.00026 0.00447 0.82418 D209 2.94761 -0.00000 0.00427 0.00018 0.00445 2.95205 D210 -1.22360 0.00000 0.00436 0.00026 0.00463 -1.21897 D211 -1.90764 -0.00000 -0.00180 0.00025 -0.00155 -1.90919 D212 0.20972 -0.00001 -0.00169 0.00027 -0.00142 0.20831 D213 2.33917 -0.00000 -0.00177 0.00028 -0.00149 2.33769 D214 1.20755 0.00001 -0.00141 0.00007 -0.00134 1.20621 D215 -2.95827 0.00000 -0.00130 0.00009 -0.00121 -2.95948 D216 -0.82882 0.00001 -0.00138 0.00010 -0.00128 -0.83010 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.018129 0.001800 NO RMS Displacement 0.003517 0.001200 NO Predicted change in Energy=-3.473892D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 02:02:34 2025, MaxMem= 4026531840 cpu: 3.9 elap: 0.3 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.066449 4.826453 -0.711101 2 6 0 1.836003 4.979379 -1.479346 3 6 0 1.486484 6.471454 -1.475498 4 8 0 1.357763 7.079690 -0.397280 5 6 0 0.696252 4.127567 -0.882160 6 16 0 -0.824509 4.139945 -1.939185 7 1 0 3.146939 5.359563 0.144781 8 1 0 2.052325 4.631905 -2.491699 9 1 0 1.070958 3.104106 -0.790620 10 1 0 0.465142 4.492273 0.122036 11 7 0 -0.520373 8.976764 0.924141 12 6 0 -1.505183 8.032235 1.447932 13 6 0 -0.912147 7.163507 2.577894 14 8 0 -1.434325 7.122311 3.692331 15 6 0 -2.085723 7.216455 0.275176 16 16 0 -3.330462 5.939203 0.770512 17 1 0 0.202320 8.603611 0.312982 18 1 0 -2.289067 8.625740 1.919245 19 1 0 -2.557144 7.927280 -0.411349 20 1 0 -1.274360 6.727920 -0.268870 21 7 0 -2.730699 -3.387385 2.162791 22 6 0 -3.136055 -2.011885 1.917455 23 6 0 -3.959954 -1.851955 0.625393 24 8 0 -4.791155 -0.940147 0.535562 25 6 0 -1.868636 -1.113538 1.895597 26 6 0 -2.138149 0.343992 1.708394 27 7 0 -2.733455 1.148591 2.665589 28 6 0 -1.908337 1.177229 0.643306 29 6 0 -2.853460 2.397559 2.165788 30 7 0 -2.362518 2.449737 0.935328 31 1 0 -1.743499 -3.601473 2.219379 32 1 0 -3.804462 -1.689349 2.721693 33 1 0 -1.333551 -1.280504 2.838845 34 1 0 -1.207018 -1.444230 1.087987 35 1 0 -3.023543 0.862245 3.592030 36 1 0 -1.452751 0.945268 -0.308188 37 1 0 -3.284631 3.226217 2.707158 38 7 0 -7.356981 0.138300 -0.491097 39 6 0 -7.697343 0.279949 -1.895521 40 6 0 -8.468987 -0.917601 -2.490462 41 8 0 -8.734979 -0.949311 -3.693013 42 6 0 -6.445087 0.551924 -2.768582 43 6 0 -5.685685 1.777745 -2.378814 44 7 0 -6.023941 3.066054 -2.760276 45 6 0 -4.580606 1.928913 -1.581498 46 6 0 -5.142355 3.927286 -2.204174 47 7 0 -4.249596 3.267180 -1.478393 48 1 0 -6.486781 -0.336253 -0.246466 49 1 0 -8.381136 1.132726 -1.960881 50 1 0 -5.767300 -0.306012 -2.692179 51 1 0 -6.774614 0.603429 -3.810134 52 1 0 -6.792656 3.328284 -3.364107 53 1 0 -4.024430 1.162272 -1.064626 54 1 0 -5.177591 4.996762 -2.346835 55 30 0 -2.596103 4.067557 -0.413493 56 6 0 4.049753 3.950521 -1.063120 57 8 0 3.979149 3.246922 -2.072758 58 6 0 5.244869 3.897067 -0.127562 59 1 0 6.155936 4.068044 -0.709099 60 1 0 5.197876 4.626891 0.684942 61 1 0 5.313273 2.892454 0.302755 62 7 0 1.370189 7.077208 -2.664108 63 1 0 1.439832 6.567355 -3.533371 64 1 0 1.115327 8.056644 -2.704450 65 6 0 -0.550288 10.310038 1.193438 66 8 0 -1.398241 10.836482 1.919561 67 6 0 0.543176 11.129139 0.525618 68 1 0 1.102588 11.669368 1.296051 69 1 0 1.240341 10.527925 -0.064419 70 1 0 0.078930 11.876488 -0.126336 71 7 0 0.204555 6.460621 2.261533 72 1 0 0.692884 6.574571 1.375920 73 1 0 0.662063 5.939493 2.998110 74 6 0 -3.642090 -4.316111 2.588920 75 8 0 -4.842327 -4.051341 2.645759 76 6 0 -3.080283 -5.668594 2.980960 77 1 0 -3.683132 -6.452772 2.514887 78 1 0 -2.033138 -5.801735 2.696936 79 1 0 -3.166536 -5.785822 4.066852 80 7 0 -3.671245 -2.699210 -0.377526 81 1 0 -3.046346 -3.481051 -0.237012 82 1 0 -4.190039 -2.643983 -1.244123 83 6 0 -7.992501 0.870383 0.476089 84 8 0 -8.962983 1.590840 0.234226 85 6 0 -7.441468 0.707453 1.881429 86 1 0 -8.165991 0.148158 2.484394 87 1 0 -6.481362 0.187566 1.904038 88 1 0 -7.335832 1.698016 2.333849 89 7 0 -8.827386 -1.883757 -1.618745 90 1 0 -8.591351 -1.817382 -0.639328 91 1 0 -9.356486 -2.679713 -1.947818 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679289 0.0273386 0.0239756 Leave Link 202 at Sun Jan 5 02:02:34 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7586.9355144104 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6770 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.10D-10 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 426 GePol: Fraction of low-weight points (<1% of avg) = 6.29% GePol: Cavity surface area = 864.478 Ang**2 GePol: Cavity volume = 974.166 Ang**3 Leave Link 301 at Sun Jan 5 02:02:35 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27100 LenP2D= 83134. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 02:02:35 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 02:02:36 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000348 -0.000417 -0.000259 Rot= 1.000000 -0.000002 0.000006 -0.000008 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 02:02:36 2025, MaxMem= 4026531840 cpu: 13.7 elap: 0.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137498700. Iteration 1 A*A^-1 deviation from unit magnitude is 1.73D-14 for 847. Iteration 1 A*A^-1 deviation from orthogonality is 5.14D-15 for 6163 541. Iteration 1 A^-1*A deviation from unit magnitude is 1.44D-14 for 847. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-11 for 6755 6753. E= -3298.68963554687 DIIS: error= 1.40D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68963554687 IErMin= 1 ErrMin= 1.40D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 2.65D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=6.56D-04 OVMax= 1.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 E= -3298.68968621654 Delta-E= -0.000050669676 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68968621654 IErMin= 2 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-07 BMatP= 2.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-01 0.108D+01 Coeff: -0.766D-01 0.108D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=8.45D-05 DE=-5.07D-05 OVMax= 1.83D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.10D+00 E= -3298.68968676146 Delta-E= -0.000000544920 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68968676146 IErMin= 3 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 3.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-01 0.489D+00 0.549D+00 Coeff: -0.382D-01 0.489D+00 0.549D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.29D-07 MaxDP=6.08D-05 DE=-5.45D-07 OVMax= 9.15D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.31D-07 CP: 1.00D+00 1.10D+00 7.10D-01 E= -3298.68968682371 Delta-E= -0.000000062244 Rises=F Damp=F DIIS: error= 7.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68968682371 IErMin= 4 ErrMin= 7.29D-06 ErrMax= 7.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-08 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.124D+00 0.385D+00 0.502D+00 Coeff: -0.109D-01 0.124D+00 0.385D+00 0.502D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=2.55D-05 DE=-6.22D-08 OVMax= 4.14D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 1.11D+00 8.08D-01 6.26D-01 E= -3298.68968686452 Delta-E= -0.000000040816 Rises=F Damp=F DIIS: error= 7.69D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68968686452 IErMin= 5 ErrMin= 7.69D-07 ErrMax= 7.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 5.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.858D-02 0.108D+00 0.198D+00 0.687D+00 Coeff: -0.130D-02 0.858D-02 0.108D+00 0.198D+00 0.687D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.84D-08 MaxDP=4.43D-06 DE=-4.08D-08 OVMax= 5.61D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.30D-08 CP: 1.00D+00 1.11D+00 8.23D-01 6.63D-01 7.88D-01 E= -3298.68968686547 Delta-E= -0.000000000946 Rises=F Damp=F DIIS: error= 4.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68968686547 IErMin= 6 ErrMin= 4.25D-07 ErrMax= 4.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.647D-03-0.116D-01 0.108D-01 0.471D-01 0.394D+00 0.559D+00 Coeff: 0.647D-03-0.116D-01 0.108D-01 0.471D-01 0.394D+00 0.559D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=2.29D-06 DE=-9.46D-10 OVMax= 2.63D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.11D+00 8.28D-01 6.68D-01 8.42D-01 CP: 6.20D-01 E= -3298.68968686556 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68968686556 IErMin= 7 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 3.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-03-0.677D-02 0.352D-03 0.159D-01 0.183D+00 0.307D+00 Coeff-Com: 0.501D+00 Coeff: 0.418D-03-0.677D-02 0.352D-03 0.159D-01 0.183D+00 0.307D+00 Coeff: 0.501D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.70D-09 MaxDP=4.61D-07 DE=-8.73D-11 OVMax= 7.41D-07 Error on total polarization charges = 0.01321 SCF Done: E(RB3LYP) = -3298.68968687 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0283 KE= 3.207783508859D+03 PE=-2.294253316760D+04 EE= 8.849124457464D+03 Leave Link 502 at Sun Jan 5 02:03:34 2025, MaxMem= 4026531840 cpu: 1277.6 elap: 57.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 02:03:34 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= 42778 NPrTT= 267116 LenC2= 27100 LenP2D= 83134. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 307 Leave Link 701 at Sun Jan 5 02:03:37 2025, MaxMem= 4026531840 cpu: 70.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 02:03:37 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 02:03:50 2025, MaxMem= 4026531840 cpu: 305.5 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.91945251D+00-8.93003006D+00-7.03721595D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000020080 -0.000013328 -0.000010999 2 6 0.000035370 0.000046640 -0.000000457 3 6 -0.000013173 -0.000026708 0.000000199 4 8 0.000014559 -0.000005469 0.000004405 5 6 -0.000031203 -0.000019623 -0.000006074 6 16 -0.000014478 -0.000007506 0.000029705 7 1 0.000002424 -0.000001886 -0.000006123 8 1 -0.000003915 -0.000006934 -0.000003389 9 1 0.000000244 0.000000559 -0.000006690 10 1 0.000007328 0.000002952 -0.000001186 11 7 -0.000009742 -0.000002186 -0.000031768 12 6 -0.000004399 -0.000010978 0.000006335 13 6 0.000017595 -0.000003596 -0.000026323 14 8 0.000003722 -0.000007880 0.000025263 15 6 0.000006056 0.000040023 -0.000003854 16 16 -0.000022255 -0.000032034 -0.000004552 17 1 -0.000001931 0.000005133 0.000019907 18 1 0.000007399 -0.000005003 0.000005630 19 1 -0.000003302 -0.000008820 0.000009427 20 1 0.000006098 -0.000007647 0.000002111 21 7 -0.000005116 0.000000438 -0.000003945 22 6 -0.000008243 -0.000016837 -0.000004397 23 6 -0.000001139 0.000018365 -0.000009010 24 8 0.000016000 -0.000017749 -0.000001431 25 6 0.000011416 0.000003823 0.000000442 26 6 0.000000135 0.000004921 -0.000009290 27 7 0.000010413 -0.000019809 0.000002078 28 6 -0.000012097 0.000004179 0.000027527 29 6 -0.000000734 0.000030068 0.000001551 30 7 0.000024584 -0.000034927 -0.000062120 31 1 -0.000006055 0.000001549 -0.000004573 32 1 0.000000458 0.000005787 -0.000002538 33 1 0.000005749 -0.000009302 -0.000002789 34 1 -0.000003180 -0.000000662 -0.000005492 35 1 -0.000006419 -0.000004244 0.000005538 36 1 -0.000002961 0.000000697 -0.000002579 37 1 -0.000002215 -0.000003189 -0.000000242 38 7 0.000012821 -0.000009309 -0.000024579 39 6 0.000002620 0.000020508 0.000021818 40 6 -0.000018589 0.000006685 0.000001043 41 8 -0.000001240 0.000003500 0.000008289 42 6 0.000006319 -0.000012319 -0.000005696 43 6 -0.000008836 -0.000000787 0.000007945 44 7 0.000002263 0.000012355 -0.000005329 45 6 0.000008529 0.000002874 0.000011531 46 6 -0.000001895 -0.000015727 -0.000010600 47 7 -0.000018938 0.000041728 0.000004347 48 1 -0.000008714 0.000003228 0.000000969 49 1 0.000001169 0.000004186 -0.000007150 50 1 -0.000004772 0.000005057 -0.000004598 51 1 -0.000012621 0.000006116 0.000007815 52 1 -0.000003054 0.000005897 0.000011820 53 1 -0.000005919 0.000001530 0.000002784 54 1 -0.000004615 0.000004101 0.000009209 55 30 0.000039768 0.000021048 0.000019442 56 6 0.000013707 -0.000000089 -0.000010665 57 8 -0.000009467 -0.000001108 0.000000029 58 6 0.000004218 -0.000011551 0.000000502 59 1 0.000000443 0.000002596 -0.000003976 60 1 -0.000000637 -0.000004465 -0.000007405 61 1 0.000002638 -0.000001722 -0.000008612 62 7 -0.000010062 0.000007570 -0.000012929 63 1 0.000001812 0.000001704 0.000010458 64 1 -0.000000063 -0.000001346 -0.000005942 65 6 0.000042580 -0.000007081 0.000024784 66 8 -0.000010218 0.000005302 0.000009900 67 6 -0.000008737 0.000001871 -0.000000208 68 1 0.000002439 -0.000004094 0.000006064 69 1 0.000002685 0.000002476 0.000008098 70 1 0.000006725 0.000000759 0.000003255 71 7 -0.000004373 -0.000002301 0.000005017 72 1 -0.000000475 -0.000002022 0.000013380 73 1 0.000005498 0.000003109 -0.000000611 74 6 0.000015820 0.000001029 -0.000009379 75 8 -0.000003866 0.000005141 -0.000001100 76 6 -0.000001438 -0.000004485 0.000006329 77 1 0.000000379 -0.000002851 -0.000011757 78 1 -0.000004542 -0.000003785 -0.000010402 79 1 0.000001067 -0.000008505 -0.000010476 80 7 -0.000001976 0.000003609 0.000001995 81 1 -0.000004578 -0.000000899 -0.000006117 82 1 -0.000003999 -0.000000885 -0.000004594 83 6 -0.000015917 -0.000008591 0.000015945 84 8 0.000001537 0.000017736 0.000004353 85 6 -0.000002311 0.000012148 -0.000000571 86 1 0.000002526 -0.000005000 -0.000000193 87 1 -0.000001067 0.000001609 0.000006099 88 1 0.000002614 -0.000002639 0.000007396 89 7 0.000008501 0.000000736 -0.000000215 90 1 -0.000004969 0.000000510 -0.000000094 91 1 -0.000007701 0.000006025 0.000002283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062120 RMS 0.000012221 Leave Link 716 at Sun Jan 5 02:03:50 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173806 RMS 0.000016384 Search for a local minimum. Step number 112 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16384D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 82 83 84 87 86 89 90 91 93 85 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 DE= -3.72D-07 DEPred=-3.47D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.00D-02 DXMaxT set to 1.69D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 1 1 -1 1 -1 1 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 1 1 1 1 -1 -1 1 1 1 0 0 1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 -1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 ITU= -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 -1 Eigenvalues --- 0.00004 0.00033 0.00078 0.00185 0.00216 Eigenvalues --- 0.00265 0.00313 0.00366 0.00392 0.00445 Eigenvalues --- 0.00481 0.00518 0.00583 0.00604 0.00690 Eigenvalues --- 0.00701 0.00727 0.00822 0.00905 0.00958 Eigenvalues --- 0.01022 0.01090 0.01238 0.01347 0.01376 Eigenvalues --- 0.01426 0.01462 0.01493 0.01580 0.01655 Eigenvalues --- 0.01819 0.01914 0.02055 0.02077 0.02085 Eigenvalues --- 0.02147 0.02165 0.02188 0.02225 0.02264 Eigenvalues --- 0.02320 0.02365 0.02377 0.02444 0.02468 Eigenvalues --- 0.02501 0.02526 0.02557 0.02626 0.02696 Eigenvalues --- 0.02971 0.03157 0.03217 0.03273 0.03471 Eigenvalues --- 0.03599 0.03777 0.03862 0.04027 0.04071 Eigenvalues --- 0.04197 0.04258 0.04396 0.04590 0.04832 Eigenvalues --- 0.04926 0.05087 0.05101 0.05353 0.05416 Eigenvalues --- 0.05526 0.05590 0.05889 0.05977 0.06160 Eigenvalues --- 0.06197 0.06366 0.06460 0.06559 0.06680 Eigenvalues --- 0.06839 0.06946 0.06968 0.07017 0.07327 Eigenvalues --- 0.07560 0.07571 0.07612 0.07737 0.07879 Eigenvalues --- 0.08307 0.09467 0.09606 0.09676 0.10035 Eigenvalues --- 0.10714 0.11260 0.11308 0.11685 0.12423 Eigenvalues --- 0.13014 0.13362 0.13693 0.13975 0.14462 Eigenvalues --- 0.14828 0.15059 0.15347 0.15396 0.15614 Eigenvalues --- 0.15837 0.15873 0.15917 0.15930 0.15970 Eigenvalues --- 0.15978 0.15982 0.15985 0.15995 0.15998 Eigenvalues --- 0.16003 0.16006 0.16010 0.16012 0.16020 Eigenvalues --- 0.16034 0.16056 0.16068 0.16092 0.16144 Eigenvalues --- 0.16189 0.16203 0.16272 0.16369 0.16706 Eigenvalues --- 0.16801 0.17111 0.17656 0.18065 0.18243 Eigenvalues --- 0.18608 0.19691 0.20002 0.20123 0.21320 Eigenvalues --- 0.21572 0.22028 0.22158 0.22317 0.22658 Eigenvalues --- 0.22906 0.23126 0.23351 0.23553 0.23783 Eigenvalues --- 0.23873 0.24008 0.24476 0.24661 0.24937 Eigenvalues --- 0.24986 0.25067 0.25147 0.25238 0.25306 Eigenvalues --- 0.25405 0.25677 0.25759 0.25829 0.26045 Eigenvalues --- 0.26688 0.26844 0.27715 0.28623 0.29123 Eigenvalues --- 0.29231 0.29626 0.30034 0.30126 0.30552 Eigenvalues --- 0.30908 0.31550 0.31601 0.31638 0.31850 Eigenvalues --- 0.31932 0.32332 0.33361 0.33739 0.33841 Eigenvalues --- 0.34681 0.34749 0.34791 0.34807 0.34810 Eigenvalues --- 0.34812 0.34814 0.34816 0.34817 0.34829 Eigenvalues --- 0.34891 0.34959 0.35414 0.35788 0.35848 Eigenvalues --- 0.35929 0.35949 0.36029 0.36039 0.36070 Eigenvalues --- 0.36083 0.36095 0.36110 0.36134 0.36150 Eigenvalues --- 0.36188 0.36449 0.36499 0.36570 0.37568 Eigenvalues --- 0.39109 0.39881 0.42606 0.44154 0.44915 Eigenvalues --- 0.45705 0.45963 0.45973 0.45984 0.45995 Eigenvalues --- 0.46017 0.46183 0.46544 0.47421 0.48019 Eigenvalues --- 0.48440 0.50881 0.51206 0.51245 0.51430 Eigenvalues --- 0.51491 0.51908 0.52282 0.53175 0.54080 Eigenvalues --- 0.54456 0.55017 0.55223 0.56080 0.56388 Eigenvalues --- 0.56766 0.57840 0.57991 0.58637 0.62172 Eigenvalues --- 0.73590 0.91432 0.91554 0.91989 0.93724 Eigenvalues --- 0.96449 0.97533 0.98041 1.02124 1.46126 Eigenvalues --- 1.61947 3.14413 Eigenvalue 1 is 3.73D-05 Eigenvector: D189 D204 D202 D203 D187 1 -0.17691 0.16623 0.16608 0.16398 -0.16290 D3 D86 D201 D199 D200 1 -0.15134 -0.14925 0.14875 0.14860 0.14649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-5.78382028D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.72D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2172140306D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.09D-07 Info= 0 Equed=N FErr= 7.09D-12 BErr= 6.63D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.98146 -1.33836 0.05950 0.58617 -0.35558 RFO-DIIS coefs: 0.15484 -0.11590 0.03301 -0.03782 0.03268 Iteration 1 RMS(Cart)= 0.00271163 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ITry= 1 IFail=0 DXMaxC= 1.19D-02 DCOld= 1.00D+10 DXMaxT= 1.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75640 -0.00001 0.00004 -0.00010 -0.00006 2.75634 R2 1.91154 -0.00000 -0.00000 -0.00000 -0.00001 1.91153 R3 2.57590 0.00001 -0.00002 0.00000 -0.00002 2.57588 R4 2.89595 -0.00003 -0.00001 -0.00004 -0.00005 2.89590 R5 2.91609 0.00002 -0.00004 0.00013 0.00009 2.91618 R6 2.06352 0.00000 0.00000 -0.00001 -0.00000 2.06352 R7 2.35199 -0.00000 0.00003 -0.00002 0.00001 2.35200 R8 2.53058 0.00001 -0.00000 0.00004 0.00003 2.53061 R9 3.49991 -0.00001 0.00013 -0.00013 -0.00000 3.49990 R10 2.06686 -0.00000 0.00000 -0.00000 0.00000 2.06686 R11 2.06563 -0.00000 -0.00001 0.00001 -0.00001 2.06562 R12 4.42031 -0.00002 0.00036 -0.00037 -0.00001 4.42030 R13 2.76207 0.00001 0.00004 0.00009 0.00014 2.76220 R14 1.92255 -0.00002 0.00003 -0.00004 -0.00001 1.92255 R15 2.57102 0.00001 0.00001 0.00003 0.00004 2.57106 R16 2.91728 0.00001 -0.00009 0.00008 -0.00001 2.91727 R17 2.91403 0.00001 -0.00006 0.00000 -0.00006 2.91397 R18 2.06046 -0.00000 -0.00001 0.00000 -0.00001 2.06045 R19 2.32700 0.00002 -0.00001 0.00003 0.00003 2.32703 R20 2.56415 -0.00002 0.00004 -0.00004 0.00000 2.56415 R21 3.49784 0.00002 -0.00010 0.00008 -0.00001 3.49782 R22 2.06908 -0.00001 0.00002 -0.00001 0.00001 2.06909 R23 2.06401 0.00001 -0.00001 0.00002 0.00001 2.06402 R24 4.40927 0.00000 -0.00024 0.00013 -0.00011 4.40915 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0.00008 -0.00056 -0.09044 D69 2.21532 -0.00002 -0.00046 0.00009 -0.00037 2.21495 D70 -2.25175 0.00003 -0.00032 -0.00005 -0.00037 -2.25212 D71 2.09410 -0.00001 0.00003 -0.00031 -0.00028 2.09381 D72 -0.07231 0.00000 -0.00009 -0.00023 -0.00032 -0.07263 D73 -2.16026 0.00000 0.00002 -0.00027 -0.00025 -2.16051 D74 -1.28716 -0.00001 0.00020 -0.00014 0.00006 -1.28710 D75 2.82963 0.00000 0.00008 -0.00005 0.00003 2.82965 D76 0.74167 0.00000 0.00019 -0.00010 0.00009 0.74177 D77 0.12908 -0.00001 -0.00013 -0.00029 -0.00041 0.12867 D78 -3.01099 -0.00001 -0.00017 -0.00040 -0.00056 -3.01156 D79 3.02990 -0.00000 0.00005 -0.00011 -0.00006 3.02984 D80 -0.11018 -0.00001 0.00001 -0.00022 -0.00021 -0.11039 D81 2.64557 0.00000 -0.00009 -0.00003 -0.00013 2.64544 D82 -0.55074 0.00000 -0.00015 0.00013 -0.00002 -0.55076 D83 -1.49638 0.00000 -0.00004 -0.00006 -0.00010 -1.49648 D84 1.59050 0.00001 -0.00009 0.00010 0.00000 1.59051 D85 0.57616 -0.00000 -0.00010 -0.00007 -0.00017 0.57599 D86 -2.62014 0.00000 -0.00015 0.00009 -0.00007 -2.62021 D87 -3.09926 0.00000 -0.00009 0.00024 0.00014 -3.09911 D88 -0.95711 0.00000 -0.00017 0.00028 0.00011 -0.95700 D89 1.06251 0.00000 -0.00014 0.00027 0.00013 1.06264 D90 1.00215 0.00001 -0.00015 0.00028 0.00014 1.00229 D91 -3.13889 0.00001 -0.00023 0.00033 0.00010 -3.13879 D92 -1.11926 0.00001 -0.00020 0.00032 0.00012 -1.11915 D93 -1.02008 0.00001 -0.00014 0.00029 0.00015 -1.01993 D94 1.12206 0.00001 -0.00022 0.00034 0.00012 1.12218 D95 -3.14150 0.00000 -0.00019 0.00033 0.00013 -3.14136 D96 0.15326 0.00000 0.00015 -0.00018 -0.00003 0.15323 D97 3.12933 -0.00000 0.00011 -0.00022 -0.00011 3.12923 D98 -3.04541 0.00000 0.00009 -0.00001 0.00008 -3.04533 D99 -0.06933 -0.00000 0.00005 -0.00005 0.00000 -0.06933 D100 1.22150 0.00001 0.00004 -0.00008 -0.00004 1.22146 D101 -1.90307 0.00000 0.00046 -0.00027 0.00019 -1.90288 D102 -0.89403 0.00001 0.00013 -0.00013 -0.00000 -0.89403 D103 2.26458 0.00000 0.00055 -0.00032 0.00023 2.26481 D104 -2.93026 0.00000 0.00010 -0.00013 -0.00003 -2.93029 D105 0.22835 0.00000 0.00052 -0.00032 0.00020 0.22855 D106 -3.11912 -0.00001 0.00021 -0.00001 0.00020 -3.11892 D107 0.03480 -0.00001 0.00048 -0.00026 0.00022 0.03502 D108 0.00924 -0.00001 -0.00011 0.00013 0.00002 0.00926 D109 -3.12003 -0.00000 0.00016 -0.00011 0.00004 -3.11999 D110 3.11621 0.00001 -0.00030 0.00010 -0.00020 3.11601 D111 -0.02096 0.00000 -0.00024 0.00008 -0.00016 -0.02112 D112 -0.01076 0.00001 0.00006 -0.00006 -0.00000 -0.01077 D113 3.13525 0.00000 0.00012 -0.00008 0.00004 3.13529 D114 -0.00445 0.00001 0.00014 -0.00016 -0.00003 -0.00448 D115 -3.13962 0.00001 0.00007 -0.00013 -0.00006 -3.13968 D116 3.12500 -0.00000 -0.00013 0.00008 -0.00005 3.12494 D117 -0.01017 0.00000 -0.00020 0.00011 -0.00009 -0.01026 D118 0.00833 -0.00001 0.00002 -0.00003 -0.00001 0.00832 D119 -2.93947 -0.00001 -0.00011 0.00002 -0.00009 -2.93956 D120 -3.13731 0.00000 -0.00004 -0.00001 -0.00005 -3.13736 D121 0.19807 -0.00000 -0.00017 0.00004 -0.00013 0.19794 D122 -0.00230 0.00000 -0.00010 0.00012 0.00002 -0.00227 D123 2.94986 0.00002 0.00008 0.00013 0.00021 2.95008 D124 3.13274 -0.00000 -0.00003 0.00009 0.00006 3.13281 D125 -0.19828 0.00002 0.00015 0.00010 0.00025 -0.19803 D126 -0.69291 0.00005 -0.00037 0.00001 -0.00036 -0.69327 D127 -3.10569 -0.00003 -0.00071 -0.00016 -0.00087 -3.10655 D128 1.22522 0.00003 -0.00109 0.00016 -0.00093 1.22429 D129 2.67749 0.00004 -0.00055 0.00004 -0.00051 2.67698 D130 0.26472 -0.00004 -0.00089 -0.00013 -0.00102 0.26370 D131 -1.68755 0.00002 -0.00127 0.00019 -0.00108 -1.68864 D132 1.52110 -0.00000 0.00004 -0.00034 -0.00031 1.52079 D133 -0.64973 -0.00001 0.00007 -0.00040 -0.00033 -0.65007 D134 -2.73501 -0.00000 0.00004 -0.00039 -0.00035 -2.73535 D135 -1.88323 0.00000 -0.00034 -0.00027 -0.00061 -1.88384 D136 2.22913 -0.00000 -0.00031 -0.00033 -0.00064 2.22849 D137 0.14385 0.00000 -0.00034 -0.00031 -0.00065 0.14320 D138 0.12076 -0.00001 0.00016 -0.00018 -0.00003 0.12074 D139 -3.04720 -0.00001 0.00025 -0.00017 0.00008 -3.04712 D140 2.99997 -0.00001 -0.00023 -0.00010 -0.00033 2.99964 D141 -0.16799 -0.00000 -0.00014 -0.00008 -0.00023 -0.16822 D142 -3.05870 -0.00001 0.00016 -0.00000 0.00016 -3.05854 D143 0.09398 -0.00001 0.00011 0.00015 0.00027 0.09425 D144 -0.85999 0.00001 0.00011 0.00011 0.00022 -0.85977 D145 2.29269 0.00001 0.00006 0.00027 0.00033 2.29302 D146 1.19074 -0.00000 0.00022 -0.00000 0.00022 1.19095 D147 -1.93977 -0.00001 0.00017 0.00015 0.00033 -1.93944 D148 -1.02035 -0.00001 -0.00003 -0.00013 -0.00016 -1.02052 D149 1.08647 0.00000 -0.00003 -0.00009 -0.00012 1.08634 D150 3.10020 0.00000 -0.00001 -0.00011 -0.00011 3.10009 D151 3.03803 -0.00001 0.00005 -0.00019 -0.00015 3.03788 D152 -1.13834 0.00000 0.00005 -0.00015 -0.00010 -1.13845 D153 0.87540 0.00000 0.00007 -0.00017 -0.00010 0.87530 D154 1.03117 -0.00000 -0.00007 -0.00009 -0.00016 1.03102 D155 3.13799 0.00001 -0.00007 -0.00005 -0.00011 3.13788 D156 -1.13145 0.00001 -0.00004 -0.00006 -0.00010 -1.13156 D157 -0.00832 0.00000 -0.00005 -0.00005 -0.00010 -0.00842 D158 3.11290 -0.00000 -0.00022 -0.00002 -0.00023 3.11267 D159 -3.13841 -0.00000 -0.00010 0.00011 0.00001 -3.13840 D160 -0.01719 -0.00000 -0.00026 0.00014 -0.00012 -0.01731 D161 -1.42375 0.00003 -0.00101 0.00002 -0.00099 -1.42474 D162 1.68236 0.00003 -0.00107 -0.00010 -0.00117 1.68119 D163 2.74495 0.00001 -0.00096 -0.00005 -0.00101 2.74394 D164 -0.43213 0.00001 -0.00102 -0.00017 -0.00119 -0.43332 D165 0.70311 0.00000 -0.00102 -0.00002 -0.00104 0.70207 D166 -2.47396 0.00000 -0.00109 -0.00014 -0.00123 -2.47519 D167 3.11610 -0.00000 -0.00014 0.00021 0.00007 3.11617 D168 -0.03900 0.00000 -0.00038 0.00019 -0.00020 -0.03920 D169 0.00232 -0.00000 -0.00009 0.00031 0.00022 0.00254 D170 3.13041 0.00000 -0.00033 0.00028 -0.00005 3.13036 D171 -3.11298 0.00000 0.00000 0.00006 0.00006 -3.11291 D172 0.00300 0.00000 0.00022 -0.00011 0.00011 0.00311 D173 -0.00160 0.00000 -0.00005 -0.00004 -0.00009 -0.00170 D174 3.11437 0.00000 0.00016 -0.00021 -0.00004 3.11433 D175 -0.00228 0.00001 0.00021 -0.00048 -0.00027 -0.00255 D176 3.13639 0.00000 0.00005 -0.00010 -0.00005 3.13634 D177 -3.13054 0.00000 0.00045 -0.00046 -0.00001 -3.13055 D178 0.00813 -0.00000 0.00029 -0.00007 0.00022 0.00834 D179 0.00029 0.00000 0.00018 -0.00024 -0.00007 0.00022 D180 -3.10987 0.00001 -0.00006 0.00022 0.00015 -3.10972 D181 -3.11753 0.00000 -0.00002 -0.00009 -0.00011 -3.11764 D182 0.05550 0.00001 -0.00026 0.00037 0.00011 0.05561 D183 0.00123 -0.00001 -0.00024 0.00044 0.00021 0.00143 D184 3.11072 -0.00001 0.00002 -0.00004 -0.00002 3.11070 D185 -3.13736 -0.00000 -0.00007 0.00005 -0.00002 -3.13739 D186 -0.02787 -0.00000 0.00018 -0.00043 -0.00025 -0.02812 D187 1.57227 -0.00001 0.00217 -0.00018 0.00199 1.57426 D188 -2.37925 0.00003 0.00241 0.00001 0.00241 -2.37683 D189 -0.41628 0.00002 0.00226 -0.00009 0.00217 -0.41411 D190 -1.53120 -0.00001 0.00187 0.00039 0.00226 -1.52894 D191 0.80047 0.00004 0.00211 0.00057 0.00268 0.80315 D192 2.76344 0.00002 0.00196 0.00047 0.00244 2.76588 D193 -2.19394 0.00000 0.00252 0.00027 0.00279 -2.19115 D194 -0.07018 0.00000 0.00251 0.00021 0.00272 -0.06745 D195 2.04997 0.00000 0.00257 0.00022 0.00279 2.05276 D196 0.94694 0.00001 0.00235 0.00025 0.00260 0.94954 D197 3.07070 0.00000 0.00235 0.00019 0.00254 3.07324 D198 -1.09234 0.00000 0.00241 0.00020 0.00261 -1.08973 D199 -2.15725 -0.00000 -0.00207 0.00009 -0.00198 -2.15923 D200 -0.03457 -0.00001 -0.00195 0.00003 -0.00192 -0.03649 D201 2.08678 -0.00000 -0.00210 0.00010 -0.00200 2.08478 D202 0.98949 0.00000 -0.00194 0.00033 -0.00161 0.98788 D203 3.11218 -0.00000 -0.00182 0.00027 -0.00155 3.11063 D204 -1.04966 0.00000 -0.00197 0.00034 -0.00163 -1.05129 D205 -2.31895 0.00001 0.00304 0.00003 0.00307 -2.31589 D206 -0.19108 -0.00000 0.00304 -0.00008 0.00297 -0.18811 D207 1.92108 0.00000 0.00316 -0.00004 0.00312 1.92420 D208 0.82418 0.00000 0.00300 -0.00009 0.00291 0.82709 D209 2.95205 -0.00000 0.00301 -0.00019 0.00281 2.95487 D210 -1.21897 0.00000 0.00312 -0.00015 0.00297 -1.21601 D211 -1.90919 0.00000 -0.00081 -0.00006 -0.00086 -1.91005 D212 0.20831 -0.00000 -0.00073 -0.00009 -0.00081 0.20749 D213 2.33769 0.00000 -0.00076 -0.00007 -0.00084 2.33685 D214 1.20621 0.00001 -0.00072 -0.00004 -0.00076 1.20545 D215 -2.95948 0.00000 -0.00063 -0.00008 -0.00071 -2.96019 D216 -0.83010 0.00000 -0.00067 -0.00006 -0.00074 -0.83083 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.011889 0.001800 NO RMS Displacement 0.002712 0.001200 NO Predicted change in Energy=-1.721664D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 02:03:50 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.066694 4.827736 -0.713024 2 6 0 1.836016 4.980511 -1.480869 3 6 0 1.485449 6.472308 -1.475693 4 8 0 1.357494 7.079789 -0.396953 5 6 0 0.696991 4.127390 -0.884044 6 16 0 -0.824066 4.139216 -1.940645 7 1 0 3.147094 5.360397 0.143142 8 1 0 2.052303 4.633979 -2.493551 9 1 0 1.072535 3.104159 -0.793379 10 1 0 0.465835 4.491155 0.120479 11 7 0 -0.521202 8.975566 0.925838 12 6 0 -1.505935 8.030401 1.448824 13 6 0 -0.912872 7.160923 2.578187 14 8 0 -1.435335 7.118673 3.692466 15 6 0 -2.086283 7.215585 0.275344 16 16 0 -3.330956 5.937827 0.769516 17 1 0 0.201550 8.603067 0.314354 18 1 0 -2.289943 8.623383 1.920583 19 1 0 -2.557704 7.926964 -0.410618 20 1 0 -1.274834 6.727606 -0.269080 21 7 0 -2.731582 -3.387187 2.164532 22 6 0 -3.136377 -2.011643 1.918456 23 6 0 -3.960469 -1.852139 0.626450 24 8 0 -4.791394 -0.940115 0.536245 25 6 0 -1.868572 -1.113846 1.895858 26 6 0 -2.137583 0.343695 1.708036 27 7 0 -2.732385 1.148892 2.665046 28 6 0 -1.907942 1.176363 0.642464 29 6 0 -2.852292 2.397629 2.164659 30 7 0 -2.361738 2.449115 0.934010 31 1 0 -1.744473 -3.601763 2.220809 32 1 0 -3.804459 -1.688283 2.722636 33 1 0 -1.333341 -1.280577 2.839064 34 1 0 -1.207281 -1.445202 1.088254 35 1 0 -3.022196 0.863084 3.591736 36 1 0 -1.452755 0.943802 -0.309075 37 1 0 -3.283146 3.226645 2.705729 38 7 0 -7.356895 0.139228 -0.491191 39 6 0 -7.696648 0.279623 -1.895903 40 6 0 -8.468757 -0.918155 -2.489826 41 8 0 -8.734196 -0.951100 -3.692467 42 6 0 -6.443968 0.550024 -2.768862 43 6 0 -5.684212 1.775980 -2.380200 44 7 0 -6.021171 3.063876 -2.764178 45 6 0 -4.580096 1.927746 -1.581676 46 6 0 -5.139626 3.925435 -2.208524 47 7 0 -4.248317 3.265968 -1.480377 48 1 0 -6.487190 -0.335813 -0.245760 49 1 0 -8.379955 1.132696 -1.962372 50 1 0 -5.766607 -0.308128 -2.691271 51 1 0 -6.773131 0.600511 -3.810578 52 1 0 -6.788899 3.325609 -3.369474 53 1 0 -4.025120 1.161574 -1.062824 54 1 0 -5.173961 4.994693 -2.353041 55 30 0 -2.595559 4.066884 -0.414839 56 6 0 4.050448 3.952690 -1.065953 57 8 0 3.980021 3.249771 -2.076088 58 6 0 5.245974 3.899504 -0.130892 59 1 0 6.156478 4.074291 -0.712199 60 1 0 5.197486 4.626995 0.683612 61 1 0 5.316892 2.893866 0.296577 62 7 0 1.367273 7.078701 -2.663811 63 1 0 1.436304 6.569433 -3.533467 64 1 0 1.111384 8.057904 -2.703241 65 6 0 -0.550410 10.308360 1.197675 66 8 0 -1.397945 10.833784 1.925007 67 6 0 0.542971 11.128296 0.530729 68 1 0 1.101783 11.668426 1.301651 69 1 0 1.240638 10.527680 -0.059321 70 1 0 0.078661 11.875727 -0.121102 71 7 0 0.204041 6.458485 2.261577 72 1 0 0.692774 6.573546 1.376343 73 1 0 0.661752 5.937390 2.998057 74 6 0 -3.643279 -4.315291 2.591324 75 8 0 -4.843353 -4.049866 2.648600 76 6 0 -3.082063 -5.668034 2.983338 77 1 0 -3.683748 -6.451887 2.515182 78 1 0 -2.034300 -5.800769 2.701431 79 1 0 -3.170736 -5.786325 4.068906 80 7 0 -3.672269 -2.700146 -0.375994 81 1 0 -3.047642 -3.482138 -0.235109 82 1 0 -4.191233 -2.645334 -1.242512 83 6 0 -7.991903 0.873212 0.474922 84 8 0 -8.961446 1.594526 0.231881 85 6 0 -7.441495 0.711427 1.880640 86 1 0 -8.167232 0.154449 2.484283 87 1 0 -6.482364 0.189803 1.904328 88 1 0 -7.334102 1.702493 2.331550 89 7 0 -8.828291 -1.883023 -1.617148 90 1 0 -8.592692 -1.815664 -0.637695 91 1 0 -9.357907 -2.678925 -1.945525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679259 0.0273381 0.0239807 Leave Link 202 at Sun Jan 5 02:03:50 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7587.0657920925 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6770 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.34D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 424 GePol: Fraction of low-weight points (<1% of avg) = 6.26% GePol: Cavity surface area = 864.464 Ang**2 GePol: Cavity volume = 974.207 Ang**3 Leave Link 301 at Sun Jan 5 02:03:50 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27098 LenP2D= 83131. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 02:03:51 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 02:03:51 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000226 -0.000344 -0.000372 Rot= 1.000000 -0.000004 0.000002 -0.000003 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 02:03:52 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137498700. Iteration 1 A*A^-1 deviation from unit magnitude is 1.42D-14 for 1695. Iteration 1 A*A^-1 deviation from orthogonality is 5.91D-15 for 4601 1656. Iteration 1 A^-1*A deviation from unit magnitude is 1.47D-14 for 1695. Iteration 1 A^-1*A deviation from orthogonality is 5.06D-12 for 6755 6753. E= -3298.68965880688 DIIS: error= 8.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68965880688 IErMin= 1 ErrMin= 8.50D-05 ErrMax= 8.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 RMSDP=7.60D-06 MaxDP=5.01D-04 OVMax= 8.86D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.60D-06 CP: 1.00D+00 E= -3298.68968676090 Delta-E= -0.000027954011 Rises=F Damp=F DIIS: error= 9.34D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68968676090 IErMin= 2 ErrMin= 9.34D-06 ErrMax= 9.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-01 0.108D+01 Coeff: -0.755D-01 0.108D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=5.80D-05 DE=-2.80D-05 OVMax= 1.30D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.17D-07 CP: 1.00D+00 1.09D+00 E= -3298.68968707608 Delta-E= -0.000000315187 Rises=F Damp=F DIIS: error= 7.19D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68968707608 IErMin= 3 ErrMin= 7.19D-06 ErrMax= 7.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-08 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-01 0.413D+00 0.619D+00 Coeff: -0.320D-01 0.413D+00 0.619D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.11D-07 MaxDP=4.10D-05 DE=-3.15D-07 OVMax= 6.82D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.59D-07 CP: 1.00D+00 1.10D+00 7.67D-01 E= -3298.68968709527 Delta-E= -0.000000019189 Rises=F Damp=F DIIS: error= 5.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68968709527 IErMin= 4 ErrMin= 5.96D-06 ErrMax= 5.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 4.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.124D+00 0.425D+00 0.462D+00 Coeff: -0.105D-01 0.124D+00 0.425D+00 0.462D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=2.54D-05 DE=-1.92D-08 OVMax= 3.82D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 1.10D+00 8.51D-01 5.88D-01 E= -3298.68968711600 Delta-E= -0.000000020729 Rises=F Damp=F DIIS: error= 9.66D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68968711600 IErMin= 5 ErrMin= 9.66D-07 ErrMax= 9.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-10 BMatP= 2.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02 0.970D-02 0.123D+00 0.204D+00 0.665D+00 Coeff: -0.135D-02 0.970D-02 0.123D+00 0.204D+00 0.665D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.99D-08 MaxDP=4.12D-06 DE=-2.07D-08 OVMax= 6.55D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.58D-08 CP: 1.00D+00 1.10D+00 8.70D-01 6.33D-01 7.43D-01 E= -3298.68968711729 Delta-E= -0.000000001293 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68968711729 IErMin= 6 ErrMin= 3.03D-07 ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 8.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.677D-03-0.122D-01 0.105D-01 0.527D-01 0.389D+00 0.559D+00 Coeff: 0.677D-03-0.122D-01 0.105D-01 0.527D-01 0.389D+00 0.559D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=1.51D-06 DE=-1.29D-09 OVMax= 2.93D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.80D-09 CP: 1.00D+00 1.10D+00 8.74D-01 6.40D-01 8.18D-01 CP: 5.99D-01 E= -3298.68968711721 Delta-E= 0.000000000080 Rises=F Damp=F DIIS: error= 5.87D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3298.68968711729 IErMin= 7 ErrMin= 5.87D-08 ErrMax= 5.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-12 BMatP= 2.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-03-0.656D-02-0.107D-02 0.162D-01 0.162D+00 0.280D+00 Coeff-Com: 0.550D+00 Coeff: 0.400D-03-0.656D-02-0.107D-02 0.162D-01 0.162D+00 0.280D+00 Coeff: 0.550D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.35D-09 MaxDP=4.06D-07 DE= 8.00D-11 OVMax= 7.24D-07 Error on total polarization charges = 0.01321 SCF Done: E(RB3LYP) = -3298.68968712 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0283 KE= 3.207783212325D+03 PE=-2.294279617976D+04 EE= 8.849257488224D+03 Leave Link 502 at Sun Jan 5 02:04:50 2025, MaxMem= 4026531840 cpu: 1274.1 elap: 57.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 02:04:50 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 27098 LenP2D= 83131. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 307 Leave Link 701 at Sun Jan 5 02:04:53 2025, MaxMem= 4026531840 cpu: 70.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 02:04:53 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 02:05:06 2025, MaxMem= 4026531840 cpu: 305.3 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.91667945D+00-8.92569430D+00-7.03971336D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000011521 -0.000014414 -0.000012333 2 6 0.000020018 0.000032236 0.000005485 3 6 -0.000013376 -0.000009279 -0.000011875 4 8 0.000008981 -0.000008778 0.000004597 5 6 -0.000032322 -0.000018212 -0.000014611 6 16 -0.000010384 0.000002500 0.000031017 7 1 0.000003920 -0.000001028 -0.000004024 8 1 -0.000004804 -0.000005828 -0.000006037 9 1 0.000000578 0.000001703 -0.000004771 10 1 0.000011563 0.000004464 0.000000626 11 7 -0.000027553 -0.000012766 0.000002694 12 6 0.000027896 0.000024372 -0.000007631 13 6 -0.000008970 -0.000014683 -0.000001423 14 8 0.000013974 -0.000000403 0.000009838 15 6 0.000008953 0.000037474 -0.000013144 16 16 -0.000021962 -0.000031644 -0.000005204 17 1 -0.000002782 0.000002955 0.000015045 18 1 0.000008206 -0.000001257 0.000005035 19 1 -0.000003703 -0.000012798 0.000014138 20 1 0.000005926 -0.000010089 0.000006632 21 7 -0.000008092 0.000008747 -0.000006689 22 6 -0.000002170 -0.000014295 -0.000000148 23 6 -0.000008830 0.000008328 -0.000007279 24 8 0.000015041 -0.000016546 -0.000000476 25 6 0.000014339 0.000001517 -0.000003916 26 6 -0.000005718 0.000002773 -0.000006081 27 7 0.000010678 -0.000016673 -0.000007656 28 6 -0.000006265 0.000000680 0.000022881 29 6 -0.000000721 0.000034144 0.000007316 30 7 0.000015887 -0.000030417 -0.000045283 31 1 -0.000003193 0.000003877 -0.000006717 32 1 -0.000000818 -0.000001709 -0.000003298 33 1 0.000005728 -0.000009478 -0.000003194 34 1 -0.000000963 0.000000472 -0.000006716 35 1 -0.000008821 -0.000007047 0.000005744 36 1 -0.000002555 0.000002056 -0.000002535 37 1 0.000000462 -0.000000710 0.000000245 38 7 0.000007667 -0.000000209 -0.000020214 39 6 0.000003193 -0.000002023 0.000021363 40 6 -0.000025308 0.000016553 0.000000443 41 8 0.000002007 0.000002994 0.000008063 42 6 -0.000001813 -0.000003882 0.000000480 43 6 -0.000023040 -0.000001629 0.000015944 44 7 0.000019193 0.000011926 -0.000028639 45 6 0.000014403 0.000005667 0.000015078 46 6 -0.000017243 -0.000010638 0.000021332 47 7 -0.000020648 0.000024950 -0.000017388 48 1 -0.000006744 0.000001897 -0.000003386 49 1 0.000000363 0.000007561 -0.000007613 50 1 -0.000003285 0.000002081 -0.000001473 51 1 -0.000012499 0.000005625 0.000009667 52 1 -0.000004390 0.000005700 0.000009047 53 1 -0.000004111 0.000002639 0.000003058 54 1 -0.000004865 0.000003102 0.000007796 55 30 0.000050876 0.000009301 0.000010628 56 6 0.000019360 -0.000001969 -0.000013541 57 8 -0.000009499 0.000004531 0.000008997 58 6 -0.000002505 -0.000011736 -0.000001408 59 1 0.000001016 0.000001904 -0.000005315 60 1 0.000001936 -0.000004328 -0.000006535 61 1 0.000004396 -0.000001917 -0.000007012 62 7 -0.000007344 0.000000462 0.000000118 63 1 -0.000001132 0.000002875 0.000013568 64 1 0.000002044 0.000000954 -0.000007349 65 6 0.000037583 -0.000024190 -0.000002155 66 8 -0.000012515 0.000013350 0.000020732 67 6 -0.000009273 -0.000002235 0.000003633 68 1 0.000003045 -0.000003918 0.000006994 69 1 0.000003055 0.000002276 0.000007364 70 1 0.000006448 0.000000298 0.000004447 71 7 0.000009338 0.000005929 -0.000001785 72 1 -0.000000880 -0.000005338 0.000003490 73 1 0.000001814 -0.000002020 -0.000003012 74 6 0.000013316 0.000006127 0.000000880 75 8 -0.000004147 -0.000001773 -0.000006127 76 6 -0.000001513 -0.000000530 0.000002885 77 1 -0.000000961 -0.000004052 -0.000010528 78 1 -0.000004129 -0.000005473 -0.000009386 79 1 0.000000136 -0.000007683 -0.000011106 80 7 -0.000002917 0.000008881 0.000004061 81 1 -0.000003976 0.000000516 -0.000004438 82 1 -0.000005911 0.000001624 -0.000005207 83 6 0.000001003 -0.000003253 0.000005234 84 8 -0.000003997 0.000012911 0.000005339 85 6 -0.000008137 0.000005991 -0.000003154 86 1 0.000004257 -0.000005143 0.000001221 87 1 0.000007009 -0.000000095 0.000003554 88 1 0.000003093 -0.000002675 0.000007127 89 7 0.000010770 0.000001017 0.000001577 90 1 -0.000006347 0.000001369 0.000000832 91 1 -0.000004819 0.000005457 0.000001569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050876 RMS 0.000011552 Leave Link 716 at Sun Jan 5 02:05:06 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 0.000116321 RMS 0.000011513 Search for a local minimum. Step number 113 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11513D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 82 83 84 87 86 89 90 91 93 85 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 DE= -2.52D-07 DEPred=-1.72D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.39D-02 DXMaxT set to 1.69D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 1 1 1 -1 1 -1 1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 1 1 1 1 -1 -1 1 1 1 0 0 1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 ITU= -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 1 Eigenvalues --- 0.00004 0.00029 0.00080 0.00173 0.00213 Eigenvalues --- 0.00262 0.00312 0.00358 0.00390 0.00443 Eigenvalues --- 0.00485 0.00517 0.00571 0.00606 0.00652 Eigenvalues --- 0.00705 0.00725 0.00818 0.00901 0.00969 Eigenvalues --- 0.01016 0.01077 0.01232 0.01343 0.01373 Eigenvalues --- 0.01428 0.01458 0.01495 0.01584 0.01657 Eigenvalues --- 0.01815 0.01923 0.02036 0.02078 0.02089 Eigenvalues --- 0.02145 0.02169 0.02222 0.02230 0.02267 Eigenvalues --- 0.02348 0.02361 0.02372 0.02423 0.02474 Eigenvalues --- 0.02506 0.02509 0.02596 0.02610 0.02725 Eigenvalues --- 0.03020 0.03179 0.03241 0.03303 0.03460 Eigenvalues --- 0.03646 0.03810 0.03854 0.04009 0.04067 Eigenvalues --- 0.04233 0.04260 0.04398 0.04605 0.04853 Eigenvalues --- 0.04915 0.05069 0.05108 0.05359 0.05416 Eigenvalues --- 0.05536 0.05573 0.05894 0.05982 0.06175 Eigenvalues --- 0.06270 0.06337 0.06461 0.06585 0.06688 Eigenvalues --- 0.06862 0.06959 0.06971 0.07013 0.07386 Eigenvalues --- 0.07565 0.07575 0.07621 0.07779 0.07880 Eigenvalues --- 0.08341 0.09368 0.09585 0.09680 0.09775 Eigenvalues --- 0.10680 0.11204 0.11316 0.11652 0.12277 Eigenvalues --- 0.13008 0.13395 0.13698 0.13840 0.14422 Eigenvalues --- 0.14873 0.15031 0.15381 0.15400 0.15618 Eigenvalues --- 0.15843 0.15854 0.15915 0.15936 0.15968 Eigenvalues --- 0.15977 0.15981 0.15986 0.15995 0.16000 Eigenvalues --- 0.16004 0.16006 0.16011 0.16014 0.16025 Eigenvalues --- 0.16033 0.16058 0.16068 0.16096 0.16146 Eigenvalues --- 0.16188 0.16198 0.16279 0.16366 0.16509 Eigenvalues --- 0.16780 0.17153 0.17654 0.17995 0.18187 Eigenvalues --- 0.18570 0.19698 0.20003 0.20200 0.21393 Eigenvalues --- 0.21520 0.22128 0.22255 0.22292 0.22513 Eigenvalues --- 0.22904 0.23153 0.23317 0.23552 0.23816 Eigenvalues --- 0.23885 0.24056 0.24546 0.24659 0.24985 Eigenvalues --- 0.25009 0.25058 0.25163 0.25264 0.25330 Eigenvalues --- 0.25409 0.25675 0.25776 0.25816 0.26034 Eigenvalues --- 0.26605 0.26745 0.27788 0.28727 0.29080 Eigenvalues --- 0.29276 0.29632 0.29903 0.30241 0.30499 Eigenvalues --- 0.30908 0.31550 0.31596 0.31628 0.31918 Eigenvalues --- 0.32017 0.32470 0.33395 0.33746 0.33913 Eigenvalues --- 0.34688 0.34748 0.34801 0.34807 0.34811 Eigenvalues --- 0.34812 0.34815 0.34817 0.34819 0.34829 Eigenvalues --- 0.34899 0.34962 0.35425 0.35828 0.35856 Eigenvalues --- 0.35931 0.35983 0.36029 0.36042 0.36078 Eigenvalues --- 0.36082 0.36100 0.36113 0.36134 0.36153 Eigenvalues --- 0.36179 0.36425 0.36560 0.36655 0.37545 Eigenvalues --- 0.39379 0.40267 0.42957 0.44359 0.44922 Eigenvalues --- 0.45725 0.45963 0.45974 0.45983 0.45996 Eigenvalues --- 0.46015 0.46254 0.46582 0.47121 0.48189 Eigenvalues --- 0.48651 0.50616 0.51198 0.51250 0.51432 Eigenvalues --- 0.51489 0.51781 0.52242 0.53162 0.54113 Eigenvalues --- 0.54523 0.55034 0.55352 0.56084 0.56389 Eigenvalues --- 0.56796 0.57811 0.58005 0.58611 0.63072 Eigenvalues --- 0.76037 0.91470 0.91887 0.91947 0.93706 Eigenvalues --- 0.96461 0.97557 0.98290 1.02029 1.47937 Eigenvalues --- 1.61035 3.13942 Eigenvalue 1 is 3.77D-05 Eigenvector: D198 D197 D196 D189 D195 1 0.18537 0.18068 0.17848 -0.17384 0.15685 D187 D194 D193 D86 D188 1 -0.15359 0.15216 0.14996 -0.14551 -0.14099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.13855014D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.52D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2473284717D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.15D-07 Info= 0 Equed=N FErr= 1.62D-11 BErr= 8.19D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.56439 0.23659 -1.20747 -0.02385 0.61996 RFO-DIIS coefs: -0.13168 -0.06019 0.05864 -0.00901 -0.04738 Iteration 1 RMS(Cart)= 0.00340315 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 ITry= 1 IFail=0 DXMaxC= 1.49D-02 DCOld= 1.00D+10 DXMaxT= 1.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75634 0.00001 -0.00001 -0.00002 -0.00004 2.75631 R2 1.91153 -0.00000 -0.00000 0.00000 -0.00000 1.91153 R3 2.57588 0.00001 -0.00003 -0.00001 -0.00004 2.57585 R4 2.89590 -0.00001 -0.00005 -0.00001 -0.00005 2.89584 R5 2.91618 0.00001 0.00005 0.00006 0.00011 2.91629 R6 2.06352 0.00000 0.00000 0.00001 0.00002 2.06353 R7 2.35200 -0.00000 0.00002 -0.00001 0.00001 2.35201 R8 2.53061 -0.00000 0.00001 -0.00002 -0.00001 2.53061 R9 3.49990 -0.00001 0.00007 -0.00008 -0.00001 3.49989 R10 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R11 2.06562 0.00000 -0.00001 0.00001 -0.00000 2.06562 R12 4.42030 -0.00002 0.00015 -0.00028 -0.00013 4.42018 R13 2.76220 -0.00004 0.00009 -0.00001 0.00008 2.76228 R14 1.92255 -0.00001 0.00001 -0.00002 -0.00001 1.92254 R15 2.57106 -0.00000 0.00003 -0.00000 0.00003 2.57109 R16 2.91727 -0.00000 -0.00006 0.00006 -0.00001 2.91727 R17 2.91397 0.00001 -0.00006 0.00001 -0.00005 2.91392 R18 2.06045 -0.00000 -0.00001 0.00000 -0.00001 2.06045 R19 2.32703 0.00000 0.00002 0.00000 0.00002 2.32705 R20 2.56415 -0.00000 0.00000 -0.00001 -0.00001 2.56414 R21 3.49782 0.00002 -0.00005 0.00007 0.00001 3.49784 R22 2.06909 -0.00001 0.00002 -0.00002 -0.00001 2.06909 R23 2.06402 0.00001 0.00000 0.00000 0.00001 2.06403 R24 4.40915 0.00000 -0.00021 0.00001 -0.00020 4.40895 R25 2.74923 -0.00002 0.00001 -0.00002 -0.00000 2.74923 R26 1.91189 -0.00000 -0.00001 -0.00000 -0.00001 1.91188 R27 2.58742 -0.00000 -0.00002 -0.00002 -0.00004 2.58739 R28 2.91156 -0.00000 0.00002 0.00000 0.00002 2.91158 R29 2.93600 0.00000 0.00001 0.00002 0.00003 2.93603 R30 2.06802 0.00000 -0.00001 0.00001 -0.00000 2.06802 R31 2.33774 -0.00002 0.00000 -0.00001 -0.00001 2.33773 R32 2.54031 -0.00001 0.00002 -0.00001 0.00001 2.54032 R33 2.82327 0.00000 -0.00001 0.00001 0.00000 2.82328 R34 2.07346 0.00000 -0.00000 -0.00000 -0.00000 2.07346 R35 2.06951 0.00000 -0.00000 0.00000 -0.00000 2.06951 R36 2.61712 -0.00000 0.00001 0.00000 0.00002 2.61713 R37 2.59211 0.00000 -0.00000 -0.00000 -0.00000 2.59210 R38 2.55226 0.00001 -0.00001 0.00001 0.00000 2.55226 R39 1.91267 0.00001 -0.00000 0.00000 -0.00000 1.91267 R40 2.61222 -0.00001 -0.00000 -0.00001 -0.00002 2.61220 R41 2.04117 -0.00000 0.00000 0.00000 0.00000 2.04117 R42 2.50543 0.00001 0.00001 -0.00000 0.00001 2.50545 R43 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R44 4.00481 -0.00000 0.00007 -0.00010 -0.00003 4.00478 R45 2.74392 -0.00003 0.00001 -0.00004 -0.00002 2.74390 R46 1.92927 -0.00001 -0.00001 -0.00000 -0.00001 1.92925 R47 2.58785 0.00000 0.00004 -0.00003 0.00001 2.58786 R48 2.91751 -0.00000 0.00004 -0.00000 0.00003 2.91755 R49 2.93022 -0.00002 -0.00001 0.00001 0.00000 2.93022 R50 2.06928 0.00000 -0.00001 0.00000 -0.00001 2.06927 R51 2.32819 -0.00001 0.00000 -0.00000 -0.00000 2.32819 R52 2.55064 -0.00000 0.00001 -0.00000 0.00000 2.55065 R53 2.82276 0.00001 -0.00000 0.00002 0.00002 2.82277 R54 2.07118 0.00000 -0.00001 -0.00000 -0.00001 2.07117 R55 2.06670 -0.00000 -0.00001 -0.00001 -0.00002 2.06668 R56 2.61825 0.00000 -0.00002 0.00001 -0.00000 2.61824 R57 2.59089 0.00002 0.00000 0.00001 0.00001 2.59089 R58 2.55509 -0.00001 -0.00001 0.00000 -0.00001 2.55508 R59 1.91254 -0.00000 -0.00000 0.00000 -0.00000 1.91254 R60 2.61246 0.00001 0.00002 -0.00000 0.00001 2.61247 R61 2.03900 -0.00000 -0.00000 0.00000 -0.00000 2.03900 R62 2.50667 -0.00001 0.00001 -0.00001 0.00000 2.50667 R63 2.04001 -0.00000 0.00000 -0.00000 0.00000 2.04001 R64 4.01247 0.00002 -0.00015 0.00013 -0.00001 4.01246 R65 2.32937 -0.00001 0.00001 -0.00000 0.00001 2.32938 R66 2.86993 0.00001 0.00002 -0.00000 0.00001 2.86994 R67 2.06792 0.00000 0.00003 0.00001 0.00003 2.06796 R68 2.06578 -0.00000 -0.00001 -0.00000 -0.00001 2.06577 R69 2.06929 -0.00000 -0.00003 -0.00000 -0.00003 2.06925 R70 1.90892 -0.00001 -0.00001 -0.00000 -0.00001 1.90891 R71 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91401 R72 2.33241 0.00003 -0.00002 0.00002 0.00000 2.33242 R73 2.87375 -0.00001 0.00001 -0.00002 -0.00001 2.87374 R74 2.06865 0.00000 -0.00003 0.00000 -0.00002 2.06863 R75 2.06633 -0.00000 -0.00000 0.00000 -0.00000 2.06632 R76 2.06933 0.00000 0.00003 -0.00000 0.00002 2.06936 R77 1.92320 -0.00000 -0.00002 0.00001 -0.00001 1.92319 R78 1.91175 -0.00000 0.00000 -0.00000 0.00000 1.91175 R79 2.32514 0.00000 0.00000 0.00001 0.00001 2.32515 R80 2.86501 0.00001 0.00001 -0.00001 0.00001 2.86501 R81 2.06631 0.00000 0.00003 0.00001 0.00004 2.06635 R82 2.06569 -0.00000 -0.00001 0.00000 -0.00001 2.06567 R83 2.07036 -0.00000 -0.00003 -0.00001 -0.00004 2.07033 R84 1.90995 -0.00000 -0.00000 -0.00000 -0.00000 1.90995 R85 1.91151 0.00000 -0.00000 0.00000 -0.00000 1.91151 R86 2.32933 0.00001 -0.00001 0.00001 -0.00001 2.32932 R87 2.86913 -0.00000 0.00000 0.00000 0.00000 2.86913 R88 2.07121 -0.00000 -0.00001 0.00000 -0.00001 2.07121 R89 2.06369 0.00001 -0.00002 0.00001 -0.00001 2.06368 R90 2.06756 -0.00000 0.00001 -0.00000 0.00001 2.06756 R91 1.90794 -0.00000 -0.00000 -0.00000 -0.00000 1.90794 R92 1.91020 -0.00000 -0.00000 0.00000 0.00000 1.91020 A1 2.04595 -0.00001 -0.00008 0.00001 -0.00007 2.04588 A2 2.14108 0.00001 0.00003 -0.00001 0.00002 2.14110 A3 2.09419 -0.00001 0.00006 0.00000 0.00007 2.09426 A4 1.86837 0.00001 -0.00000 0.00006 0.00006 1.86843 A5 1.94042 0.00001 -0.00007 -0.00001 -0.00008 1.94034 A6 1.86277 -0.00000 0.00001 0.00005 0.00006 1.86284 A7 1.94767 -0.00001 0.00004 -0.00006 -0.00002 1.94765 A8 1.93625 0.00000 0.00001 0.00000 0.00001 1.93626 A9 1.90649 -0.00001 0.00001 -0.00004 -0.00003 1.90646 A10 2.09623 -0.00001 -0.00002 0.00003 0.00001 2.09624 A11 2.04654 -0.00001 0.00002 -0.00002 -0.00000 2.04654 A12 2.13991 0.00002 0.00001 -0.00001 -0.00000 2.13991 A13 1.96277 -0.00001 0.00017 -0.00006 0.00011 1.96289 A14 1.87111 -0.00001 -0.00011 0.00001 -0.00010 1.87102 A15 1.90448 0.00000 0.00008 -0.00009 -0.00001 1.90447 A16 1.91267 0.00000 -0.00013 0.00006 -0.00006 1.91261 A17 1.92674 0.00001 -0.00000 0.00005 0.00005 1.92679 A18 1.88364 0.00000 -0.00002 0.00002 -0.00000 1.88364 A19 1.82311 0.00007 0.00015 0.00015 0.00030 1.82341 A20 2.04530 0.00001 0.00003 -0.00000 0.00002 2.04532 A21 2.15015 -0.00001 -0.00007 0.00001 -0.00006 2.15009 A22 2.08749 0.00000 0.00008 -0.00001 0.00007 2.08756 A23 1.94672 -0.00001 -0.00003 -0.00006 -0.00009 1.94663 A24 1.89964 0.00002 -0.00000 0.00001 0.00000 1.89965 A25 1.86247 -0.00001 0.00002 -0.00001 0.00000 1.86247 A26 1.98636 -0.00001 0.00005 0.00005 0.00010 1.98646 A27 1.84005 0.00001 -0.00005 0.00000 -0.00005 1.84000 A28 1.92412 -0.00000 0.00002 0.00001 0.00003 1.92415 A29 2.11567 0.00001 -0.00003 0.00000 -0.00003 2.11564 A30 2.02316 -0.00001 0.00004 0.00000 0.00004 2.02320 A31 2.14435 -0.00000 -0.00001 -0.00001 -0.00001 2.14434 A32 1.99839 -0.00002 -0.00006 -0.00000 -0.00006 1.99833 A33 1.87077 0.00001 -0.00002 0.00005 0.00003 1.87081 A34 1.91325 0.00000 0.00004 -0.00001 0.00004 1.91329 A35 1.90313 -0.00001 0.00004 -0.00006 -0.00002 1.90311 A36 1.90100 0.00001 0.00005 -0.00004 0.00001 1.90101 A37 1.87325 0.00000 -0.00006 0.00006 -0.00000 1.87325 A38 1.77837 0.00012 -0.00002 0.00008 0.00006 1.77843 A39 2.07306 -0.00000 0.00003 -0.00001 0.00002 2.07308 A40 2.10407 -0.00000 0.00002 0.00001 0.00003 2.10410 A41 2.08123 0.00001 0.00002 0.00001 0.00003 2.08126 A42 1.96985 0.00000 -0.00000 0.00001 0.00000 1.96985 A43 1.89840 0.00000 0.00001 0.00000 0.00001 1.89841 A44 1.90175 -0.00000 0.00002 -0.00001 0.00002 1.90176 A45 1.94383 -0.00000 0.00008 -0.00005 0.00003 1.94386 A46 1.83289 0.00000 -0.00000 0.00000 0.00000 1.83289 A47 1.91570 0.00000 -0.00011 0.00005 -0.00007 1.91563 A48 2.09063 -0.00000 0.00004 -0.00001 0.00003 2.09066 A49 2.03237 0.00001 -0.00004 0.00001 -0.00003 2.03234 A50 2.15880 -0.00000 -0.00001 0.00000 -0.00000 2.15879 A51 2.00275 -0.00001 -0.00012 0.00003 -0.00009 2.00266 A52 1.87312 -0.00000 -0.00001 0.00001 -0.00000 1.87312 A53 1.90564 0.00001 0.00007 -0.00002 0.00005 1.90569 A54 1.92213 0.00001 0.00001 -0.00000 0.00001 1.92214 A55 1.88725 0.00000 0.00006 -0.00002 0.00004 1.88729 A56 1.86857 -0.00000 0.00000 0.00000 0.00000 1.86858 A57 2.16237 -0.00001 -0.00007 0.00001 -0.00006 2.16231 A58 2.29127 0.00000 0.00006 -0.00000 0.00006 2.29133 A59 1.82945 0.00000 0.00001 -0.00001 0.00000 1.82945 A60 1.89617 -0.00000 -0.00001 0.00000 -0.00001 1.89617 A61 2.20369 0.00000 -0.00001 0.00002 0.00001 2.20370 A62 2.18325 -0.00000 0.00002 -0.00002 -0.00000 2.18325 A63 1.91784 0.00000 0.00000 0.00001 0.00001 1.91785 A64 2.24490 -0.00000 -0.00003 0.00001 -0.00002 2.24488 A65 2.12044 -0.00000 0.00003 -0.00002 0.00001 2.12045 A66 1.92512 -0.00000 0.00001 -0.00001 0.00000 1.92512 A67 2.16482 0.00000 0.00003 0.00002 0.00004 2.16486 A68 2.19323 0.00000 -0.00004 -0.00001 -0.00004 2.19318 A69 1.85613 -0.00000 -0.00001 0.00001 0.00000 1.85613 A70 2.22036 0.00005 0.00042 0.00014 0.00056 2.22092 A71 2.18904 -0.00005 -0.00038 -0.00016 -0.00054 2.18850 A72 2.06791 -0.00001 -0.00004 0.00002 -0.00002 2.06789 A73 2.12020 0.00001 -0.00002 0.00003 0.00001 2.12021 A74 2.06555 -0.00000 -0.00000 -0.00001 -0.00001 2.06554 A75 1.99782 -0.00000 -0.00007 0.00003 -0.00004 1.99778 A76 1.95246 -0.00001 0.00004 -0.00002 0.00002 1.95249 A77 1.85465 0.00001 -0.00005 0.00008 0.00003 1.85469 A78 1.89942 0.00001 0.00002 -0.00000 0.00001 1.89943 A79 1.84313 -0.00000 0.00005 -0.00002 0.00003 1.84316 A80 1.91144 -0.00000 0.00001 -0.00007 -0.00006 1.91138 A81 2.09904 -0.00000 0.00001 -0.00001 -0.00001 2.09903 A82 2.02538 0.00000 0.00000 0.00002 0.00002 2.02541 A83 2.15871 -0.00000 -0.00001 -0.00001 -0.00001 2.15869 A84 1.99056 -0.00001 -0.00011 -0.00000 -0.00011 1.99044 A85 1.89957 0.00000 0.00000 0.00002 0.00003 1.89959 A86 1.87669 -0.00000 -0.00001 -0.00003 -0.00004 1.87665 A87 1.88583 0.00001 0.00009 0.00002 0.00011 1.88594 A88 1.94232 0.00000 0.00001 -0.00002 -0.00000 1.94231 A89 1.86459 0.00000 0.00002 0.00001 0.00003 1.86462 A90 2.17377 -0.00002 -0.00003 -0.00000 -0.00003 2.17374 A91 2.28101 0.00003 0.00002 0.00001 0.00003 2.28104 A92 1.82799 -0.00000 0.00001 -0.00001 0.00000 1.82799 A93 1.89637 0.00000 -0.00001 0.00000 -0.00000 1.89637 A94 2.20263 0.00000 -0.00000 0.00001 0.00001 2.20263 A95 2.18410 -0.00000 0.00000 -0.00001 -0.00000 2.18410 A96 1.92101 -0.00001 -0.00000 0.00000 0.00000 1.92101 A97 2.23404 0.00000 -0.00002 0.00000 -0.00002 2.23402 A98 2.12785 0.00000 0.00003 -0.00001 0.00002 2.12787 A99 1.92505 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-1.91005 0.00001 -0.00114 0.00033 -0.00081 -1.91086 D212 0.20749 0.00000 -0.00104 0.00029 -0.00075 0.20675 D213 2.33685 0.00000 -0.00109 0.00030 -0.00079 2.33606 D214 1.20545 0.00000 -0.00108 0.00033 -0.00075 1.20470 D215 -2.96019 0.00000 -0.00098 0.00029 -0.00069 -2.96088 D216 -0.83083 0.00000 -0.00103 0.00030 -0.00073 -0.83156 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.014907 0.001800 NO RMS Displacement 0.003403 0.001200 NO Predicted change in Energy=-1.680736D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 02:05:06 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.067229 4.829329 -0.715674 2 6 0 1.836230 4.981955 -1.482996 3 6 0 1.484321 6.473399 -1.476025 4 8 0 1.357170 7.079801 -0.396577 5 6 0 0.698118 4.127120 -0.886727 6 16 0 -0.823330 4.138502 -1.942759 7 1 0 3.147582 5.361518 0.140790 8 1 0 2.052450 4.636734 -2.496149 9 1 0 1.074705 3.104161 -0.797340 10 1 0 0.466997 4.489546 0.118287 11 7 0 -0.522315 8.974079 0.928320 12 6 0 -1.506958 8.028017 1.449968 13 6 0 -0.913878 7.157543 2.578550 14 8 0 -1.436524 7.114092 3.692708 15 6 0 -2.086753 7.214396 0.275422 16 16 0 -3.331424 5.935962 0.767875 17 1 0 0.200806 8.602476 0.316732 18 1 0 -2.291238 8.620236 1.922222 19 1 0 -2.558060 7.926413 -0.409952 20 1 0 -1.275061 6.727093 -0.269253 21 7 0 -2.732802 -3.386775 2.167243 22 6 0 -3.136841 -2.011225 1.919972 23 6 0 -3.961201 -1.852446 0.628035 24 8 0 -4.791720 -0.940118 0.537222 25 6 0 -1.868509 -1.114177 1.896240 26 6 0 -2.136879 0.343366 1.707507 27 7 0 -2.731113 1.149415 2.664166 28 6 0 -1.907345 1.175224 0.641282 29 6 0 -2.850786 2.397842 2.162952 30 7 0 -2.360614 2.448319 0.932101 31 1 0 -1.745816 -3.601920 2.223401 32 1 0 -3.804495 -1.686682 2.724028 33 1 0 -1.333025 -1.280531 2.839367 34 1 0 -1.207696 -1.446458 1.088627 35 1 0 -3.020748 0.864335 3.591135 36 1 0 -1.452575 0.941839 -0.310256 37 1 0 -3.281228 3.227391 2.703535 38 7 0 -7.356524 0.140366 -0.491554 39 6 0 -7.695885 0.279483 -1.896476 40 6 0 -8.468812 -0.918390 -2.489188 41 8 0 -8.733939 -0.952548 -3.691863 42 6 0 -6.442842 0.547960 -2.769507 43 6 0 -5.682525 1.773998 -2.382170 44 7 0 -6.017875 3.061435 -2.769077 45 6 0 -4.579398 1.926373 -1.582391 46 6 0 -5.136524 3.923338 -2.213657 47 7 0 -4.246706 3.264526 -1.483097 48 1 0 -6.487346 -0.335271 -0.245439 49 1 0 -8.378484 1.133027 -1.964056 50 1 0 -5.766052 -0.310526 -2.690715 51 1 0 -6.771794 0.597379 -3.811328 52 1 0 -6.784518 3.322651 -3.375967 53 1 0 -4.025773 1.160712 -1.061348 54 1 0 -5.169906 4.992365 -2.360105 55 30 0 -2.594646 4.065939 -0.416864 56 6 0 4.051482 3.955307 -1.069676 57 8 0 3.981157 3.253146 -2.080351 58 6 0 5.247560 3.902479 -0.135289 59 1 0 6.157320 4.081946 -0.716369 60 1 0 5.197314 4.627103 0.681654 61 1 0 5.321627 2.895610 0.288689 62 7 0 1.363874 7.080703 -2.663445 63 1 0 1.432246 6.572225 -3.533609 64 1 0 1.106751 8.059628 -2.701699 65 6 0 -0.551089 10.306304 1.203049 66 8 0 -1.398501 10.830412 1.931475 67 6 0 0.542410 11.127355 0.537683 68 1 0 1.100064 11.667417 1.309472 69 1 0 1.241039 10.527535 -0.052037 70 1 0 0.078272 11.874840 -0.114229 71 7 0 0.203256 6.455678 2.261469 72 1 0 0.692289 6.571931 1.376561 73 1 0 0.661153 5.934365 2.997681 74 6 0 -3.644980 -4.314046 2.594758 75 8 0 -4.844889 -4.047849 2.652104 76 6 0 -3.084617 -5.667056 2.987078 77 1 0 -3.684679 -6.450557 2.516209 78 1 0 -2.035989 -5.799331 2.708208 79 1 0 -3.176703 -5.786558 4.072211 80 7 0 -3.673636 -2.701472 -0.373737 81 1 0 -3.049365 -3.483652 -0.232329 82 1 0 -4.192751 -2.647172 -1.240198 83 6 0 -7.990903 0.876159 0.473606 84 8 0 -8.959581 1.598287 0.229554 85 6 0 -7.440918 0.715406 1.879608 86 1 0 -8.167742 0.160638 2.483970 87 1 0 -6.482717 0.192121 1.904194 88 1 0 -7.331765 1.706925 2.329105 89 7 0 -8.829375 -1.881945 -1.615482 90 1 0 -8.594044 -1.813634 -0.636030 91 1 0 -9.359688 -2.677713 -1.943058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679190 0.0273372 0.0239870 Leave Link 202 at Sun Jan 5 02:05:06 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7587.2077934042 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6769 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.32D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 428 GePol: Fraction of low-weight points (<1% of avg) = 6.32% GePol: Cavity surface area = 864.451 Ang**2 GePol: Cavity volume = 974.242 Ang**3 Leave Link 301 at Sun Jan 5 02:05:06 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27099 LenP2D= 83140. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 02:05:07 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 02:05:07 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000257 -0.000435 -0.000544 Rot= 1.000000 -0.000003 0.000002 -0.000003 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 02:05:08 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137458083. Iteration 1 A*A^-1 deviation from unit magnitude is 1.53D-14 for 282. Iteration 1 A*A^-1 deviation from orthogonality is 5.16D-15 for 6756 6664. Iteration 1 A^-1*A deviation from unit magnitude is 1.51D-14 for 282. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-12 for 6754 6752. E= -3298.68965063429 DIIS: error= 1.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68965063429 IErMin= 1 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 1.94D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 RMSDP=8.62D-06 MaxDP=5.20D-04 OVMax= 9.49D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.62D-06 CP: 1.00D+00 E= -3298.68968686001 Delta-E= -0.000036225720 Rises=F Damp=F DIIS: error= 9.77D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68968686001 IErMin= 2 ErrMin= 9.77D-06 ErrMax= 9.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 1.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-01 0.107D+01 Coeff: -0.749D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=7.14D-05 DE=-3.62D-05 OVMax= 1.38D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.43D-07 CP: 1.00D+00 1.09D+00 E= -3298.68968724715 Delta-E= -0.000000387141 Rises=F Damp=F DIIS: error= 7.99D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68968724715 IErMin= 3 ErrMin= 7.99D-06 ErrMax= 7.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-08 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-01 0.453D+00 0.582D+00 Coeff: -0.347D-01 0.453D+00 0.582D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.02D-07 MaxDP=4.36D-05 DE=-3.87D-07 OVMax= 7.76D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.29D-07 CP: 1.00D+00 1.10D+00 7.33D-01 E= -3298.68968728425 Delta-E= -0.000000037100 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68968728425 IErMin= 4 ErrMin= 6.38D-06 ErrMax= 6.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 7.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.124D+00 0.400D+00 0.487D+00 Coeff: -0.105D-01 0.124D+00 0.400D+00 0.487D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=2.57D-05 DE=-3.71D-08 OVMax= 4.02D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.10D+00 8.24D-01 6.16D-01 E= -3298.68968731179 Delta-E= -0.000000027538 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68968731179 IErMin= 5 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 3.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-02 0.138D-01 0.131D+00 0.224D+00 0.633D+00 Coeff: -0.168D-02 0.138D-01 0.131D+00 0.224D+00 0.633D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.81D-08 MaxDP=4.52D-06 DE=-2.75D-08 OVMax= 6.70D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.19D-08 CP: 1.00D+00 1.10D+00 8.42D-01 6.57D-01 7.34D-01 E= -3298.68968731273 Delta-E= -0.000000000942 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68968731273 IErMin= 6 ErrMin= 3.64D-07 ErrMax= 3.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.646D-03-0.118D-01 0.117D-01 0.517D-01 0.365D+00 0.583D+00 Coeff: 0.646D-03-0.118D-01 0.117D-01 0.517D-01 0.365D+00 0.583D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=1.88D-06 DE=-9.42D-10 OVMax= 3.65D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.10D+00 8.47D-01 6.64D-01 8.06D-01 CP: 6.23D-01 E= -3298.68968731346 Delta-E= -0.000000000731 Rises=F Damp=F DIIS: error= 7.97D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68968731346 IErMin= 7 ErrMin= 7.97D-08 ErrMax= 7.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 2.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-03-0.670D-02-0.647D-03 0.154D-01 0.156D+00 0.301D+00 Coeff-Com: 0.535D+00 Coeff: 0.409D-03-0.670D-02-0.647D-03 0.154D-01 0.156D+00 0.301D+00 Coeff: 0.535D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.52D-09 MaxDP=5.04D-07 DE=-7.31D-10 OVMax= 8.99D-07 Error on total polarization charges = 0.01321 SCF Done: E(RB3LYP) = -3298.68968731 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0283 KE= 3.207783112419D+03 PE=-2.294308272992D+04 EE= 8.849402136785D+03 Leave Link 502 at Sun Jan 5 02:06:06 2025, MaxMem= 4026531840 cpu: 1282.3 elap: 58.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 02:06:06 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 27099 LenP2D= 83140. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 306 Leave Link 701 at Sun Jan 5 02:06:09 2025, MaxMem= 4026531840 cpu: 70.7 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 02:06:09 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 02:06:22 2025, MaxMem= 4026531840 cpu: 305.4 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.91490511D+00-8.92030652D+00-7.03846473D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000013774 -0.000003460 -0.000006577 2 6 0.000009506 0.000015111 0.000004200 3 6 -0.000021619 0.000005948 -0.000002732 4 8 0.000006063 -0.000010460 0.000012921 5 6 -0.000024181 -0.000012686 -0.000020364 6 16 -0.000000364 0.000008479 0.000029098 7 1 0.000003704 -0.000001341 -0.000002602 8 1 -0.000004270 -0.000006312 -0.000002789 9 1 -0.000000876 0.000001062 -0.000003144 10 1 0.000012107 0.000005156 0.000000128 11 7 -0.000037177 -0.000017569 0.000027235 12 6 0.000051119 0.000040638 -0.000019281 13 6 -0.000031966 -0.000009635 0.000014891 14 8 0.000022870 -0.000001683 -0.000005532 15 6 0.000006621 0.000028970 -0.000012535 16 16 -0.000022549 -0.000021394 0.000001483 17 1 -0.000008813 0.000003758 0.000004411 18 1 0.000005101 0.000000696 0.000002259 19 1 -0.000003412 -0.000011594 0.000015168 20 1 0.000005582 -0.000006996 0.000010051 21 7 -0.000007172 0.000013575 -0.000011582 22 6 0.000000468 -0.000011570 0.000005111 23 6 -0.000001755 0.000002455 -0.000010513 24 8 0.000008758 -0.000010737 0.000000876 25 6 0.000009872 0.000002261 -0.000007670 26 6 -0.000015766 -0.000000027 -0.000000190 27 7 0.000011643 -0.000011854 -0.000014173 28 6 0.000003846 -0.000000953 0.000014764 29 6 0.000001637 0.000026018 0.000008896 30 7 0.000003692 -0.000015951 -0.000025534 31 1 -0.000000854 0.000002966 -0.000007369 32 1 -0.000002784 -0.000003560 -0.000001408 33 1 0.000005160 -0.000008241 -0.000002728 34 1 -0.000001080 0.000000537 -0.000007703 35 1 -0.000008001 -0.000008413 0.000003622 36 1 -0.000002225 0.000001831 -0.000002162 37 1 0.000002722 0.000000351 0.000000997 38 7 0.000003861 0.000002259 -0.000010491 39 6 0.000002289 -0.000019468 0.000012758 40 6 -0.000021215 0.000021590 -0.000001432 41 8 0.000000512 0.000004175 0.000008074 42 6 -0.000006923 0.000006303 0.000003773 43 6 -0.000011023 -0.000004239 0.000001532 44 7 0.000005217 0.000010701 -0.000011543 45 6 0.000010812 0.000007736 0.000015642 46 6 -0.000001297 -0.000006291 0.000009433 47 7 -0.000038519 0.000005816 -0.000010211 48 1 -0.000003218 0.000000145 -0.000002768 49 1 -0.000003561 0.000007765 -0.000004316 50 1 -0.000002456 0.000001657 0.000000988 51 1 -0.000009462 0.000004500 0.000004509 52 1 -0.000007461 0.000005902 0.000012692 53 1 -0.000001300 0.000002815 0.000002117 54 1 -0.000001485 0.000002259 0.000002249 55 30 0.000056800 -0.000004328 0.000000396 56 6 0.000019312 -0.000003569 -0.000014565 57 8 -0.000003644 0.000001950 0.000009919 58 6 -0.000006228 -0.000012509 -0.000005686 59 1 0.000001569 0.000000871 -0.000006349 60 1 0.000002706 -0.000002890 -0.000005461 61 1 0.000004754 -0.000001734 -0.000006203 62 7 -0.000001053 -0.000002201 -0.000002920 63 1 -0.000003758 0.000005324 0.000009269 64 1 0.000003059 0.000001898 -0.000005764 65 6 0.000038624 -0.000031624 -0.000004771 66 8 -0.000009589 0.000011590 0.000014599 67 6 -0.000010165 -0.000001013 0.000000879 68 1 0.000003591 -0.000003534 0.000007836 69 1 0.000003151 0.000002382 0.000005701 70 1 0.000006710 0.000000413 0.000005815 71 7 0.000022651 0.000003436 -0.000003404 72 1 -0.000001597 -0.000010120 -0.000001070 73 1 0.000002136 -0.000007159 -0.000005609 74 6 0.000007114 0.000003162 -0.000002888 75 8 -0.000000022 -0.000004129 -0.000004725 76 6 -0.000003396 0.000000585 0.000002811 77 1 -0.000001752 -0.000004206 -0.000009514 78 1 -0.000003113 -0.000004976 -0.000008559 79 1 0.000000101 -0.000006790 -0.000010218 80 7 -0.000002574 0.000008724 0.000004309 81 1 -0.000002625 0.000001265 -0.000003158 82 1 -0.000007982 0.000002424 -0.000004484 83 6 0.000010512 -0.000001184 0.000001122 84 8 -0.000006860 0.000011692 0.000007820 85 6 -0.000010966 0.000005553 -0.000001331 86 1 0.000005205 -0.000005377 0.000002123 87 1 0.000009502 -0.000001440 0.000000648 88 1 0.000001242 -0.000001658 0.000006583 89 7 0.000009444 0.000001902 0.000002394 90 1 -0.000006772 0.000003678 0.000000912 91 1 -0.000002691 0.000004591 0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056800 RMS 0.000011245 Leave Link 716 at Sun Jan 5 02:06:22 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 0.000051318 RMS 0.000008669 Search for a local minimum. Step number 114 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .86693D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 82 83 84 87 86 89 90 91 93 85 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 DE= -1.96D-07 DEPred=-1.68D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.65D-02 DXMaxT set to 1.69D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 1 1 -1 1 -1 1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 1 1 1 1 -1 -1 1 1 1 0 0 ITU= 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 1 Eigenvalues --- 0.00003 0.00029 0.00088 0.00165 0.00217 Eigenvalues --- 0.00269 0.00311 0.00364 0.00381 0.00441 Eigenvalues --- 0.00487 0.00520 0.00561 0.00604 0.00648 Eigenvalues --- 0.00709 0.00730 0.00823 0.00908 0.00973 Eigenvalues --- 0.01012 0.01087 0.01233 0.01341 0.01368 Eigenvalues --- 0.01444 0.01453 0.01493 0.01586 0.01652 Eigenvalues --- 0.01846 0.01941 0.02040 0.02078 0.02098 Eigenvalues --- 0.02139 0.02173 0.02207 0.02229 0.02269 Eigenvalues --- 0.02346 0.02358 0.02373 0.02436 0.02469 Eigenvalues --- 0.02512 0.02527 0.02570 0.02611 0.02745 Eigenvalues --- 0.02982 0.03230 0.03257 0.03317 0.03454 Eigenvalues --- 0.03635 0.03823 0.03841 0.04039 0.04064 Eigenvalues --- 0.04228 0.04270 0.04392 0.04644 0.04871 Eigenvalues --- 0.04915 0.05075 0.05107 0.05359 0.05419 Eigenvalues --- 0.05533 0.05551 0.05889 0.05993 0.06183 Eigenvalues --- 0.06275 0.06374 0.06464 0.06603 0.06696 Eigenvalues --- 0.06852 0.06961 0.06969 0.06990 0.07372 Eigenvalues --- 0.07566 0.07578 0.07624 0.07749 0.07833 Eigenvalues --- 0.08325 0.09191 0.09602 0.09680 0.09947 Eigenvalues --- 0.10707 0.11046 0.11366 0.11655 0.12331 Eigenvalues --- 0.13002 0.13422 0.13711 0.13831 0.14386 Eigenvalues --- 0.14857 0.14929 0.15336 0.15408 0.15626 Eigenvalues --- 0.15848 0.15854 0.15918 0.15934 0.15966 Eigenvalues --- 0.15976 0.15981 0.15988 0.15995 0.15997 Eigenvalues --- 0.16004 0.16005 0.16011 0.16014 0.16029 Eigenvalues --- 0.16037 0.16057 0.16067 0.16097 0.16158 Eigenvalues --- 0.16178 0.16199 0.16280 0.16324 0.16386 Eigenvalues --- 0.16779 0.17136 0.17655 0.17944 0.18163 Eigenvalues --- 0.18583 0.19786 0.19994 0.20315 0.21375 Eigenvalues --- 0.21593 0.22084 0.22175 0.22288 0.22464 Eigenvalues --- 0.22906 0.23136 0.23293 0.23559 0.23854 Eigenvalues --- 0.23969 0.24057 0.24523 0.24686 0.24970 Eigenvalues --- 0.25015 0.25082 0.25181 0.25313 0.25340 Eigenvalues --- 0.25427 0.25621 0.25754 0.25820 0.25944 Eigenvalues --- 0.26391 0.26762 0.27644 0.28446 0.29013 Eigenvalues --- 0.29267 0.29646 0.29711 0.30220 0.30392 Eigenvalues --- 0.30973 0.31554 0.31585 0.31619 0.31894 Eigenvalues --- 0.31996 0.32236 0.33415 0.33663 0.33883 Eigenvalues --- 0.34687 0.34748 0.34795 0.34808 0.34811 Eigenvalues --- 0.34812 0.34815 0.34816 0.34822 0.34830 Eigenvalues --- 0.34849 0.34933 0.35514 0.35835 0.35857 Eigenvalues --- 0.35931 0.35967 0.36028 0.36044 0.36069 Eigenvalues --- 0.36084 0.36098 0.36112 0.36133 0.36154 Eigenvalues --- 0.36180 0.36424 0.36590 0.36626 0.37584 Eigenvalues --- 0.39482 0.40436 0.42678 0.44410 0.44926 Eigenvalues --- 0.45641 0.45957 0.45974 0.45985 0.45993 Eigenvalues --- 0.46012 0.46161 0.46486 0.47067 0.48111 Eigenvalues --- 0.48498 0.50518 0.51174 0.51254 0.51425 Eigenvalues --- 0.51494 0.51647 0.52221 0.53162 0.54123 Eigenvalues --- 0.54461 0.55048 0.55419 0.56087 0.56385 Eigenvalues --- 0.56851 0.57942 0.58023 0.58612 0.62625 Eigenvalues --- 0.75360 0.91414 0.91550 0.91954 0.93716 Eigenvalues --- 0.96293 0.97545 0.98478 1.02120 1.44343 Eigenvalues --- 1.62908 3.32257 Eigenvalue 1 is 2.91D-05 Eigenvector: D189 D188 D187 D204 D202 1 -0.24395 -0.23335 -0.22443 0.19886 0.19832 D203 D201 D199 D200 D192 1 0.19409 0.19267 0.19213 0.18789 -0.13639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.51895148D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.96D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1349793272D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.14D-07 Info= 0 Equed=N FErr= 2.75D-11 BErr= 9.66D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.29927 0.11285 -0.39505 -0.07013 -0.11015 RFO-DIIS coefs: 0.17005 -0.03521 0.08902 -0.04721 -0.01341 Iteration 1 RMS(Cart)= 0.00216975 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 ITry= 1 IFail=0 DXMaxC= 1.02D-02 DCOld= 1.00D+10 DXMaxT= 1.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75631 0.00001 -0.00004 0.00002 -0.00002 2.75629 R2 1.91153 0.00000 -0.00000 0.00000 0.00000 1.91154 R3 2.57585 0.00002 -0.00002 0.00001 -0.00001 2.57584 R4 2.89584 0.00000 -0.00005 0.00002 -0.00003 2.89581 R5 2.91629 -0.00001 0.00009 -0.00002 0.00007 2.91636 R6 2.06353 0.00000 0.00001 0.00000 0.00001 2.06354 R7 2.35201 0.00001 0.00001 0.00001 0.00001 2.35202 R8 2.53061 0.00000 0.00001 -0.00001 -0.00001 2.53060 R9 3.49989 -0.00001 -0.00002 -0.00003 -0.00005 3.49984 R10 2.06686 -0.00000 -0.00000 -0.00000 -0.00000 2.06685 R11 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R12 4.42018 -0.00002 -0.00007 -0.00006 -0.00014 4.42004 R13 2.76228 -0.00005 0.00006 -0.00010 -0.00004 2.76224 R14 1.92254 -0.00001 -0.00001 -0.00000 -0.00001 1.92253 R15 2.57109 -0.00001 0.00003 -0.00003 -0.00000 2.57109 R16 2.91727 -0.00000 0.00000 0.00001 0.00001 2.91728 R17 2.91392 -0.00000 -0.00003 0.00004 0.00001 2.91393 R18 2.06045 -0.00000 -0.00001 -0.00000 -0.00001 2.06044 R19 2.32705 -0.00002 0.00002 -0.00002 0.00000 2.32705 R20 2.56414 0.00002 -0.00001 0.00001 0.00000 2.56415 R21 3.49784 0.00002 0.00001 0.00004 0.00005 3.49789 R22 2.06909 -0.00001 -0.00000 -0.00002 -0.00002 2.06906 R23 2.06403 0.00000 0.00001 0.00000 0.00001 2.06403 R24 4.40895 -0.00000 -0.00010 0.00001 -0.00009 4.40886 R25 2.74923 -0.00002 0.00000 -0.00003 -0.00002 2.74921 R26 1.91188 -0.00000 -0.00001 0.00000 -0.00001 1.91187 R27 2.58739 0.00000 -0.00002 -0.00000 -0.00002 2.58737 R28 2.91158 -0.00000 0.00002 -0.00001 0.00002 2.91159 R29 2.93603 0.00000 0.00002 -0.00001 0.00001 2.93604 R30 2.06802 0.00000 -0.00000 0.00000 0.00000 2.06802 R31 2.33773 -0.00001 -0.00000 -0.00001 -0.00001 2.33772 R32 2.54032 -0.00001 0.00001 -0.00001 -0.00000 2.54031 R33 2.82328 -0.00000 -0.00000 -0.00000 -0.00000 2.82327 R34 2.07346 0.00000 -0.00000 0.00000 0.00000 2.07346 R35 2.06951 0.00000 -0.00000 0.00000 0.00000 2.06951 R36 2.61713 -0.00001 0.00000 -0.00000 0.00000 2.61714 R37 2.59210 -0.00000 -0.00000 -0.00000 -0.00001 2.59209 R38 2.55226 0.00001 0.00000 0.00001 0.00002 2.55227 R39 1.91267 0.00001 0.00000 0.00001 0.00001 1.91268 R40 2.61220 -0.00001 -0.00002 -0.00001 -0.00003 2.61217 R41 2.04117 -0.00000 0.00000 -0.00000 0.00000 2.04117 R42 2.50545 0.00001 0.00001 0.00001 0.00002 2.50546 R43 2.04026 0.00000 -0.00000 0.00000 0.00000 2.04026 R44 4.00478 -0.00001 -0.00001 -0.00007 -0.00008 4.00470 R45 2.74390 -0.00002 -0.00000 -0.00003 -0.00004 2.74386 R46 1.92925 -0.00000 -0.00001 -0.00000 -0.00001 1.92924 R47 2.58786 -0.00000 0.00002 -0.00001 0.00001 2.58787 R48 2.91755 -0.00001 0.00003 -0.00002 0.00001 2.91755 R49 2.93022 -0.00002 0.00000 -0.00002 -0.00002 2.93020 R50 2.06927 0.00000 -0.00001 0.00001 0.00000 2.06927 R51 2.32819 -0.00001 0.00000 -0.00000 -0.00000 2.32819 R52 2.55065 -0.00000 -0.00000 0.00000 0.00000 2.55065 R53 2.82277 0.00000 0.00001 -0.00000 0.00001 2.82278 R54 2.07117 0.00000 -0.00001 0.00001 0.00000 2.07117 R55 2.06668 -0.00000 -0.00001 -0.00000 -0.00001 2.06666 R56 2.61824 0.00000 -0.00000 0.00000 0.00000 2.61825 R57 2.59089 0.00002 0.00000 0.00002 0.00002 2.59092 R58 2.55508 -0.00001 -0.00001 -0.00000 -0.00001 2.55507 R59 1.91254 -0.00000 -0.00000 0.00000 -0.00000 1.91254 R60 2.61247 0.00000 0.00001 -0.00001 0.00000 2.61248 R61 2.03900 0.00000 0.00000 0.00000 0.00000 2.03900 R62 2.50667 -0.00001 0.00000 -0.00001 -0.00001 2.50666 R63 2.04001 -0.00000 0.00000 -0.00000 0.00000 2.04001 R64 4.01246 0.00003 -0.00008 0.00025 0.00017 4.01263 R65 2.32938 -0.00001 0.00001 -0.00001 -0.00000 2.32938 R66 2.86994 0.00000 0.00001 -0.00001 0.00000 2.86994 R67 2.06796 0.00000 0.00001 0.00000 0.00002 2.06797 R68 2.06577 -0.00000 -0.00000 0.00000 -0.00000 2.06577 R69 2.06925 -0.00000 -0.00002 -0.00000 -0.00002 2.06924 R70 1.90891 -0.00001 -0.00001 -0.00001 -0.00002 1.90890 R71 1.91401 -0.00000 -0.00000 0.00000 -0.00000 1.91401 R72 2.33242 0.00002 -0.00000 0.00002 0.00001 2.33243 R73 2.87374 -0.00001 -0.00001 -0.00002 -0.00002 2.87371 R74 2.06863 0.00000 -0.00001 0.00000 -0.00001 2.06862 R75 2.06632 -0.00000 -0.00000 -0.00000 -0.00000 2.06632 R76 2.06936 -0.00000 0.00001 -0.00000 0.00001 2.06936 R77 1.92319 -0.00000 -0.00001 0.00000 -0.00001 1.92318 R78 1.91175 -0.00000 0.00000 -0.00000 -0.00000 1.91175 R79 2.32515 -0.00000 0.00001 0.00000 0.00001 2.32516 R80 2.86501 0.00000 0.00001 -0.00001 0.00000 2.86501 R81 2.06635 0.00000 0.00002 0.00000 0.00002 2.06637 R82 2.06567 -0.00000 -0.00001 -0.00000 -0.00001 2.06567 R83 2.07033 -0.00000 -0.00002 -0.00000 -0.00002 2.07031 R84 1.90995 -0.00000 -0.00000 -0.00000 -0.00000 1.90995 R85 1.91151 0.00000 -0.00000 0.00000 0.00000 1.91151 R86 2.32932 0.00001 -0.00001 0.00001 -0.00000 2.32932 R87 2.86913 -0.00000 -0.00000 -0.00001 -0.00001 2.86912 R88 2.07121 -0.00000 -0.00000 0.00000 0.00000 2.07121 R89 2.06368 0.00001 -0.00000 0.00001 0.00000 2.06368 R90 2.06756 -0.00000 -0.00000 -0.00000 -0.00000 2.06756 R91 1.90794 -0.00000 -0.00000 -0.00000 -0.00000 1.90794 R92 1.91020 -0.00000 0.00000 -0.00000 -0.00000 1.91020 A1 2.04588 -0.00001 -0.00005 -0.00001 -0.00005 2.04583 A2 2.14110 0.00002 0.00002 0.00004 0.00005 2.14115 A3 2.09426 -0.00001 0.00004 -0.00002 0.00002 2.09428 A4 1.86843 0.00000 0.00005 -0.00003 0.00003 1.86846 A5 1.94034 0.00001 -0.00005 0.00004 -0.00001 1.94033 A6 1.86284 -0.00000 0.00004 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-0.00012 -3.04726 D140 2.99950 0.00000 -0.00020 0.00010 -0.00010 2.99941 D141 -0.16830 -0.00000 -0.00021 0.00004 -0.00016 -0.16847 D142 -3.05841 0.00001 0.00013 -0.00015 -0.00002 -3.05844 D143 0.09436 0.00001 0.00018 -0.00030 -0.00012 0.09424 D144 -0.85963 -0.00001 0.00017 -0.00018 -0.00001 -0.85964 D145 2.29314 -0.00001 0.00022 -0.00032 -0.00011 2.29303 D146 1.19104 -0.00000 0.00014 -0.00020 -0.00006 1.19098 D147 -1.93937 -0.00001 0.00019 -0.00035 -0.00016 -1.93953 D148 -1.02079 -0.00001 -0.00019 -0.00002 -0.00022 -1.02101 D149 1.08615 -0.00000 -0.00013 -0.00001 -0.00014 1.08601 D150 3.09993 -0.00000 -0.00012 -0.00001 -0.00013 3.09979 D151 3.03763 -0.00001 -0.00018 -0.00005 -0.00024 3.03739 D152 -1.13861 -0.00000 -0.00012 -0.00004 -0.00016 -1.13877 D153 0.87516 -0.00000 -0.00011 -0.00004 -0.00015 0.87501 D154 1.03076 -0.00000 -0.00019 -0.00004 -0.00024 1.03052 D155 3.13770 -0.00000 -0.00013 -0.00004 -0.00017 3.13754 D156 -1.13171 -0.00000 -0.00012 -0.00004 -0.00016 -1.13187 D157 -0.00838 0.00001 -0.00001 0.00021 0.00020 -0.00818 D158 3.11248 0.00000 -0.00015 0.00006 -0.00009 3.11239 D159 -3.13836 0.00000 0.00003 0.00006 0.00009 -3.13827 D160 -0.01751 -0.00000 -0.00011 -0.00009 -0.00019 -0.01770 D161 -1.42601 -0.00001 -0.00084 -0.00004 -0.00087 -1.42689 D162 1.67982 -0.00001 -0.00092 -0.00007 -0.00098 1.67884 D163 2.74263 -0.00001 -0.00087 -0.00004 -0.00091 2.74172 D164 -0.43473 -0.00000 -0.00095 -0.00006 -0.00101 -0.43574 D165 0.70065 -0.00001 -0.00093 -0.00006 -0.00098 0.69967 D166 -2.47670 -0.00001 -0.00100 -0.00009 -0.00109 -2.47779 D167 3.11592 0.00001 -0.00005 -0.00002 -0.00007 3.11586 D168 -0.03930 0.00001 -0.00003 0.00012 0.00009 -0.03921 D169 0.00236 0.00000 0.00001 0.00000 0.00001 0.00238 D170 3.13032 0.00000 0.00003 0.00014 0.00017 3.13050 D171 -3.11275 -0.00000 0.00006 -0.00002 0.00004 -3.11271 D172 0.00325 -0.00000 0.00008 0.00002 0.00010 0.00335 D173 -0.00161 -0.00000 -0.00001 -0.00004 -0.00005 -0.00167 D174 3.11439 -0.00000 0.00001 -0.00000 0.00001 3.11440 D175 -0.00233 -0.00000 -0.00001 0.00004 0.00003 -0.00230 D176 3.13652 -0.00000 0.00006 -0.00001 0.00005 3.13657 D177 -3.13047 -0.00000 -0.00003 -0.00010 -0.00013 -3.13060 D178 0.00838 -0.00000 0.00004 -0.00015 -0.00011 0.00827 D179 0.00026 0.00000 0.00000 0.00007 0.00007 0.00033 D180 -3.10960 0.00000 0.00028 -0.00004 0.00024 -3.10936 D181 -3.11757 -0.00000 -0.00002 0.00003 0.00001 -3.11756 D182 0.05575 0.00000 0.00026 -0.00008 0.00018 0.05593 D183 0.00127 0.00000 0.00000 -0.00007 -0.00006 0.00121 D184 3.11046 0.00000 -0.00028 0.00005 -0.00024 3.11023 D185 -3.13751 0.00000 -0.00006 -0.00001 -0.00008 -3.13759 D186 -0.02832 -0.00000 -0.00035 0.00010 -0.00025 -0.02857 D187 1.57661 -0.00000 0.00131 0.00015 0.00146 1.57806 D188 -2.37410 -0.00000 0.00167 0.00011 0.00178 -2.37232 D189 -0.41177 -0.00002 0.00142 -0.00003 0.00139 -0.41038 D190 -1.52650 -0.00000 0.00165 0.00001 0.00166 -1.52484 D191 0.80598 -0.00000 0.00201 -0.00003 0.00198 0.80796 D192 2.76831 -0.00002 0.00176 -0.00017 0.00159 2.76990 D193 -2.18763 0.00000 0.00143 0.00013 0.00156 -2.18606 D194 -0.06403 -0.00000 0.00139 0.00010 0.00149 -0.06254 D195 2.05630 0.00000 0.00143 0.00013 0.00155 2.05785 D196 0.95284 0.00000 0.00132 0.00020 0.00152 0.95436 D197 3.07644 0.00000 0.00128 0.00017 0.00145 3.07789 D198 -1.08642 0.00000 0.00131 0.00020 0.00151 -1.08491 D199 -2.16145 -0.00000 -0.00106 -0.00001 -0.00107 -2.16252 D200 -0.03865 -0.00000 -0.00104 -0.00004 -0.00108 -0.03973 D201 2.08254 0.00000 -0.00107 -0.00001 -0.00108 2.08146 D202 0.98590 0.00000 -0.00094 0.00017 -0.00077 0.98514 D203 3.10871 -0.00000 -0.00092 0.00014 -0.00078 3.10793 D204 -1.05329 0.00000 -0.00095 0.00018 -0.00077 -1.05406 D205 -2.31198 0.00000 0.00162 0.00008 0.00170 -2.31028 D206 -0.18431 -0.00000 0.00154 0.00007 0.00161 -0.18270 D207 1.92820 0.00000 0.00165 0.00009 0.00173 1.92994 D208 0.83068 0.00000 0.00160 -0.00006 0.00153 0.83221 D209 2.95834 -0.00000 0.00152 -0.00007 0.00145 2.95979 D210 -1.21232 0.00000 0.00162 -0.00005 0.00157 -1.21075 D211 -1.91086 0.00001 -0.00013 0.00045 0.00032 -1.91054 D212 0.20675 0.00000 -0.00013 0.00044 0.00031 0.20706 D213 2.33606 0.00000 -0.00013 0.00043 0.00030 2.33637 D214 1.20470 0.00000 -0.00014 0.00040 0.00025 1.20495 D215 -2.96088 0.00000 -0.00014 0.00038 0.00024 -2.96064 D216 -0.83156 0.00000 -0.00014 0.00038 0.00024 -0.83133 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.010233 0.001800 NO RMS Displacement 0.002170 0.001200 NO Predicted change in Energy=-9.399843D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 02:06:22 2025, MaxMem= 4026531840 cpu: 3.2 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.067680 4.830579 -0.717448 2 6 0 1.836462 4.982838 -1.484472 3 6 0 1.483475 6.474004 -1.476495 4 8 0 1.356846 7.079788 -0.396632 5 6 0 0.699014 4.126831 -0.888522 6 16 0 -0.822684 4.137908 -1.944151 7 1 0 3.148010 5.362780 0.139013 8 1 0 2.052697 4.638360 -2.497881 9 1 0 1.076321 3.104067 -0.799974 10 1 0 0.467961 4.488392 0.116818 11 7 0 -0.523069 8.973119 0.929822 12 6 0 -1.507577 8.026475 1.450606 13 6 0 -0.914380 7.155180 2.578502 14 8 0 -1.436917 7.110868 3.692679 15 6 0 -2.087206 7.213708 0.275381 16 16 0 -3.331617 5.934602 0.766843 17 1 0 0.200111 8.602171 0.317916 18 1 0 -2.291962 8.618161 1.923349 19 1 0 -2.558696 7.926121 -0.409435 20 1 0 -1.275409 6.726963 -0.269644 21 7 0 -2.733554 -3.386468 2.169154 22 6 0 -3.137072 -2.010929 1.921045 23 6 0 -3.961492 -1.852649 0.629074 24 8 0 -4.791707 -0.940101 0.537760 25 6 0 -1.868410 -1.114356 1.896657 26 6 0 -2.136408 0.343169 1.707272 27 7 0 -2.730450 1.149788 2.663570 28 6 0 -1.906757 1.174467 0.640640 29 6 0 -2.849940 2.397997 2.161744 30 7 0 -2.359801 2.447768 0.930841 31 1 0 -1.746652 -3.601975 2.225354 32 1 0 -3.804528 -1.685604 2.724951 33 1 0 -1.332823 -1.280453 2.839774 34 1 0 -1.207846 -1.447230 1.089082 35 1 0 -3.020197 0.865176 3.590652 36 1 0 -1.452099 0.940524 -0.310815 37 1 0 -3.280272 3.227892 2.701883 38 7 0 -7.356348 0.141021 -0.491913 39 6 0 -7.695573 0.279544 -1.896905 40 6 0 -8.469174 -0.918210 -2.488988 41 8 0 -8.734290 -0.952866 -3.691649 42 6 0 -6.442349 0.546840 -2.770022 43 6 0 -5.681608 1.772853 -2.383427 44 7 0 -6.015900 3.060033 -2.772107 45 6 0 -4.579121 1.925539 -1.582804 46 6 0 -5.134579 3.922078 -2.216876 47 7 0 -4.245757 3.263621 -1.484790 48 1 0 -6.487493 -0.335036 -0.245502 49 1 0 -8.377640 1.133472 -1.965016 50 1 0 -5.765960 -0.311906 -2.690617 51 1 0 -6.771246 0.595718 -3.811879 52 1 0 -6.781928 3.320993 -3.379883 53 1 0 -4.026382 1.160170 -1.060387 54 1 0 -5.167277 4.990958 -2.364551 55 30 0 -2.593883 4.065232 -0.418236 56 6 0 4.052290 3.957116 -1.071814 57 8 0 3.982029 3.255009 -2.082530 58 6 0 5.248696 3.904894 -0.137811 59 1 0 6.158038 4.086481 -0.718902 60 1 0 5.197602 4.628444 0.680029 61 1 0 5.324405 2.897610 0.284869 62 7 0 1.361482 7.081746 -2.663530 63 1 0 1.429407 6.573654 -3.533943 64 1 0 1.103535 8.060477 -2.701173 65 6 0 -0.551280 10.304884 1.206825 66 8 0 -1.398433 10.828076 1.936224 67 6 0 0.542217 11.126717 0.542452 68 1 0 1.099612 11.666113 1.314887 69 1 0 1.241060 10.527567 -0.047694 70 1 0 0.078127 11.874761 -0.108859 71 7 0 0.202804 6.453659 2.260829 72 1 0 0.691797 6.570609 1.375998 73 1 0 0.660832 5.931908 2.996646 74 6 0 -3.646101 -4.313163 2.597103 75 8 0 -4.845897 -4.046430 2.654381 76 6 0 -3.086358 -5.666324 2.989790 77 1 0 -3.685849 -6.449625 2.517838 78 1 0 -2.037383 -5.798641 2.712260 79 1 0 -3.179958 -5.786194 4.074740 80 7 0 -3.674273 -2.702352 -0.372220 81 1 0 -3.050257 -3.484661 -0.230403 82 1 0 -4.193443 -2.648397 -1.238670 83 6 0 -7.990224 0.877821 0.472817 84 8 0 -8.958359 1.600528 0.228331 85 6 0 -7.440458 0.717364 1.878934 86 1 0 -8.167623 0.163194 2.483437 87 1 0 -6.482520 0.193611 1.903834 88 1 0 -7.330838 1.708999 2.328061 89 7 0 -8.830216 -1.881148 -1.614799 90 1 0 -8.594958 -1.812428 -0.635359 91 1 0 -9.361040 -2.676743 -1.941964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679137 0.0273366 0.0239909 Leave Link 202 at Sun Jan 5 02:06:22 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7587.2989513543 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6771 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.11D-09 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 425 GePol: Fraction of low-weight points (<1% of avg) = 6.28% GePol: Cavity surface area = 864.444 Ang**2 GePol: Cavity volume = 974.253 Ang**3 Leave Link 301 at Sun Jan 5 02:06:22 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27100 LenP2D= 83139. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 02:06:23 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 02:06:23 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000168 -0.000356 -0.000394 Rot= 1.000000 -0.000004 -0.000001 0.000003 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 02:06:24 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137539323. Iteration 1 A*A^-1 deviation from unit magnitude is 1.73D-14 for 1670. Iteration 1 A*A^-1 deviation from orthogonality is 5.43D-15 for 5249 823. Iteration 1 A^-1*A deviation from unit magnitude is 1.69D-14 for 1670. Iteration 1 A^-1*A deviation from orthogonality is 4.77D-12 for 6756 6754. E= -3298.68967393690 DIIS: error= 4.78D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68967393690 IErMin= 1 ErrMin= 4.78D-05 ErrMax= 4.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-06 BMatP= 7.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=3.54D-04 OVMax= 6.09D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.35D-06 CP: 1.00D+00 E= -3298.68968726269 Delta-E= -0.000013325793 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68968726269 IErMin= 2 ErrMin= 6.11D-06 ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-08 BMatP= 7.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-01 0.107D+01 Coeff: -0.725D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.76D-07 MaxDP=3.79D-05 DE=-1.33D-05 OVMax= 8.87D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 6.01D-07 CP: 1.00D+00 1.09D+00 E= -3298.68968740124 Delta-E= -0.000000138549 Rises=F Damp=F DIIS: error= 5.17D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68968740124 IErMin= 3 ErrMin= 5.17D-06 ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-08 BMatP= 8.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-01 0.484D+00 0.552D+00 Coeff: -0.362D-01 0.484D+00 0.552D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=2.67D-05 DE=-1.39D-07 OVMax= 4.95D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.77D-07 CP: 1.00D+00 1.10D+00 6.97D-01 E= -3298.68968742196 Delta-E= -0.000000020722 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68968742196 IErMin= 4 ErrMin= 3.41D-06 ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 3.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.125D+00 0.376D+00 0.509D+00 Coeff: -0.104D-01 0.125D+00 0.376D+00 0.509D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=1.50D-05 DE=-2.07D-08 OVMax= 2.34D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.65D-08 CP: 1.00D+00 1.10D+00 7.96D-01 6.42D-01 E= -3298.68968743305 Delta-E= -0.000000011087 Rises=F Damp=F DIIS: error= 6.22D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68968743305 IErMin= 5 ErrMin= 6.22D-07 ErrMax= 6.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-10 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-02 0.153D-01 0.126D+00 0.231D+00 0.629D+00 Coeff: -0.178D-02 0.153D-01 0.126D+00 0.231D+00 0.629D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.74D-08 MaxDP=3.02D-06 DE=-1.11D-08 OVMax= 4.22D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.10D+00 8.14D-01 6.82D-01 7.34D-01 E= -3298.68968743349 Delta-E= -0.000000000442 Rises=F Damp=F DIIS: error= 2.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68968743349 IErMin= 6 ErrMin= 2.85D-07 ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 5.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.650D-03-0.124D-01 0.104D-01 0.496D-01 0.368D+00 0.584D+00 Coeff: 0.650D-03-0.124D-01 0.104D-01 0.496D-01 0.368D+00 0.584D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=1.31D-06 DE=-4.42D-10 OVMax= 2.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.89D-09 CP: 1.00D+00 1.10D+00 8.19D-01 6.89D-01 8.13D-01 CP: 6.34D-01 E= -3298.68968743335 Delta-E= 0.000000000136 Rises=F Damp=F DIIS: error= 6.33D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3298.68968743349 IErMin= 7 ErrMin= 6.33D-08 ErrMax= 6.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-12 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-03-0.734D-02-0.133D-02 0.141D-01 0.163D+00 0.313D+00 Coeff-Com: 0.518D+00 Coeff: 0.434D-03-0.734D-02-0.133D-02 0.141D-01 0.163D+00 0.313D+00 Coeff: 0.518D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.81D-09 MaxDP=2.98D-07 DE= 1.36D-10 OVMax= 4.67D-07 Error on total polarization charges = 0.01321 SCF Done: E(RB3LYP) = -3298.68968743 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0283 KE= 3.207783196619D+03 PE=-2.294326688483D+04 EE= 8.849495049419D+03 Leave Link 502 at Sun Jan 5 02:07:21 2025, MaxMem= 4026531840 cpu: 1279.4 elap: 57.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 02:07:22 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= 42778 NPrTT= 267116 LenC2= 27100 LenP2D= 83139. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 307 Leave Link 701 at Sun Jan 5 02:07:25 2025, MaxMem= 4026531840 cpu: 71.0 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 02:07:25 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 02:07:37 2025, MaxMem= 4026531840 cpu: 304.7 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.91280617D+00-8.91657640D+00-7.05176955D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000010810 0.000004059 -0.000000105 2 6 0.000002749 -0.000001337 0.000000027 3 6 -0.000014094 0.000013383 0.000000857 4 8 0.000000622 -0.000006841 0.000007845 5 6 -0.000011926 -0.000007598 -0.000017409 6 16 -0.000001708 0.000010438 0.000021752 7 1 0.000002217 -0.000000993 -0.000002759 8 1 -0.000003864 -0.000003540 -0.000002802 9 1 -0.000001593 -0.000000223 -0.000002138 10 1 0.000008963 0.000003560 -0.000000430 11 7 -0.000025194 -0.000016212 0.000031479 12 6 0.000041507 0.000030427 -0.000016888 13 6 -0.000028462 -0.000010941 0.000018650 14 8 0.000020484 0.000000038 -0.000010303 15 6 0.000009490 0.000014317 -0.000001633 16 16 -0.000021145 -0.000008057 0.000004030 17 1 -0.000007115 0.000002316 0.000000869 18 1 0.000001370 0.000001029 0.000001772 19 1 -0.000000964 -0.000005302 0.000012646 20 1 0.000003625 -0.000002327 0.000008721 21 7 -0.000005013 0.000010847 -0.000013488 22 6 -0.000000748 -0.000007037 0.000006274 23 6 0.000003975 0.000005408 -0.000010357 24 8 -0.000003069 -0.000004169 0.000000560 25 6 0.000004690 0.000000007 -0.000008169 26 6 -0.000012602 -0.000000262 0.000002904 27 7 0.000006238 -0.000006535 -0.000014525 28 6 0.000004532 -0.000003715 0.000004199 29 6 0.000003892 0.000011020 0.000006893 30 7 -0.000004304 -0.000000018 -0.000005516 31 1 0.000000744 0.000000455 -0.000007644 32 1 -0.000003505 -0.000004544 -0.000000626 33 1 0.000003985 -0.000004937 -0.000003668 34 1 -0.000001888 0.000000632 -0.000006768 35 1 -0.000004780 -0.000006445 -0.000000509 36 1 -0.000001592 0.000001111 -0.000002133 37 1 0.000005721 0.000000482 0.000001241 38 7 0.000003049 -0.000000821 0.000000749 39 6 -0.000003676 -0.000018596 0.000004504 40 6 -0.000011321 0.000017409 -0.000000715 41 8 -0.000002609 0.000007275 0.000006931 42 6 -0.000008077 0.000008063 0.000004214 43 6 -0.000006688 -0.000001878 0.000005083 44 7 0.000003645 0.000005109 -0.000007404 45 6 0.000008153 0.000006539 0.000002714 46 6 0.000002880 0.000001849 0.000009642 47 7 -0.000036879 -0.000004302 -0.000003326 48 1 0.000000887 -0.000000847 -0.000000644 49 1 -0.000006171 0.000005104 -0.000001709 50 1 -0.000002352 0.000003057 0.000002424 51 1 -0.000005045 0.000005103 0.000000864 52 1 -0.000006415 0.000005238 0.000010543 53 1 0.000000321 0.000002719 0.000000115 54 1 0.000000320 0.000002048 0.000000315 55 30 0.000052648 -0.000011995 -0.000005840 56 6 0.000008384 -0.000006543 -0.000007802 57 8 -0.000000393 0.000001219 0.000003423 58 6 -0.000004259 -0.000007563 -0.000008171 59 1 0.000001784 -0.000000619 -0.000006741 60 1 0.000003278 -0.000003455 -0.000004490 61 1 0.000003399 -0.000002345 -0.000006804 62 7 0.000002772 -0.000001600 0.000000597 63 1 -0.000004181 0.000005290 0.000002620 64 1 0.000001033 0.000002614 -0.000001616 65 6 0.000012021 -0.000019587 -0.000020998 66 8 0.000002972 0.000003946 0.000015693 67 6 -0.000000381 -0.000000391 0.000007317 68 1 0.000005606 -0.000001299 0.000006295 69 1 0.000002931 0.000000973 0.000004200 70 1 0.000004596 -0.000001009 0.000006908 71 7 0.000021910 0.000000500 0.000001081 72 1 0.000001319 -0.000007554 -0.000005346 73 1 0.000001447 -0.000008560 -0.000003717 74 6 0.000003117 0.000000775 -0.000003324 75 8 0.000001399 -0.000005045 -0.000004260 76 6 -0.000003352 -0.000000928 -0.000002170 77 1 -0.000001735 -0.000003979 -0.000007826 78 1 -0.000001739 -0.000003684 -0.000007394 79 1 -0.000000577 -0.000004896 -0.000008141 80 7 -0.000000995 0.000003088 0.000001712 81 1 -0.000002536 0.000000729 -0.000003421 82 1 -0.000007571 0.000002538 -0.000003786 83 6 0.000007327 -0.000002001 0.000002593 84 8 -0.000003980 0.000010053 0.000007029 85 6 -0.000006614 0.000007878 0.000001431 86 1 0.000005640 -0.000005554 0.000002558 87 1 0.000008271 -0.000003056 0.000000225 88 1 -0.000001042 -0.000001287 0.000005430 89 7 0.000006014 0.000002825 0.000002339 90 1 -0.000006641 0.000005235 0.000002134 91 1 -0.000002322 0.000003718 0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052648 RMS 0.000008836 Leave Link 716 at Sun Jan 5 02:07:37 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. Internal Forces: Max 0.000051920 RMS 0.000009517 Search for a local minimum. Step number 115 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .95165D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 82 83 84 87 86 89 90 91 93 85 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 DE= -1.20D-07 DEPred=-9.40D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 8.79D-03 DXMaxT set to 1.69D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 1 1 -1 1 -1 1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 1 1 1 1 -1 -1 1 1 1 0 ITU= 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 1 Eigenvalues --- 0.00004 0.00024 0.00091 0.00145 0.00208 Eigenvalues --- 0.00263 0.00310 0.00359 0.00378 0.00439 Eigenvalues --- 0.00483 0.00508 0.00547 0.00601 0.00653 Eigenvalues --- 0.00707 0.00733 0.00835 0.00916 0.00957 Eigenvalues --- 0.01012 0.01098 0.01240 0.01340 0.01356 Eigenvalues --- 0.01432 0.01446 0.01497 0.01562 0.01634 Eigenvalues --- 0.01847 0.01944 0.02001 0.02079 0.02097 Eigenvalues --- 0.02130 0.02162 0.02206 0.02235 0.02267 Eigenvalues --- 0.02337 0.02364 0.02378 0.02463 0.02467 Eigenvalues --- 0.02501 0.02537 0.02564 0.02614 0.02809 Eigenvalues --- 0.03017 0.03203 0.03238 0.03324 0.03454 Eigenvalues --- 0.03618 0.03833 0.03855 0.04045 0.04055 Eigenvalues --- 0.04256 0.04302 0.04393 0.04652 0.04826 Eigenvalues --- 0.04946 0.05061 0.05120 0.05359 0.05420 Eigenvalues --- 0.05507 0.05544 0.05893 0.06000 0.06184 Eigenvalues --- 0.06203 0.06392 0.06459 0.06603 0.06713 Eigenvalues --- 0.06754 0.06935 0.06965 0.06974 0.07195 Eigenvalues --- 0.07565 0.07578 0.07604 0.07638 0.07851 Eigenvalues --- 0.08285 0.09140 0.09612 0.09681 0.10004 Eigenvalues --- 0.10725 0.10895 0.11390 0.11763 0.12344 Eigenvalues --- 0.12972 0.13442 0.13737 0.13866 0.14301 Eigenvalues --- 0.14871 0.14900 0.15365 0.15434 0.15615 Eigenvalues --- 0.15836 0.15860 0.15909 0.15925 0.15969 Eigenvalues --- 0.15979 0.15981 0.15989 0.15991 0.15996 Eigenvalues --- 0.16004 0.16006 0.16013 0.16016 0.16029 Eigenvalues --- 0.16038 0.16062 0.16068 0.16100 0.16155 Eigenvalues --- 0.16176 0.16227 0.16277 0.16329 0.16432 Eigenvalues --- 0.16800 0.17095 0.17663 0.17920 0.18141 Eigenvalues --- 0.18584 0.19859 0.20000 0.20190 0.21204 Eigenvalues --- 0.21687 0.22035 0.22158 0.22324 0.22599 Eigenvalues --- 0.22927 0.23102 0.23323 0.23574 0.23775 Eigenvalues --- 0.23874 0.24063 0.24534 0.24649 0.24887 Eigenvalues --- 0.25000 0.25111 0.25175 0.25272 0.25321 Eigenvalues --- 0.25427 0.25594 0.25787 0.25881 0.25970 Eigenvalues --- 0.26308 0.26782 0.27609 0.28391 0.28995 Eigenvalues --- 0.29233 0.29649 0.29907 0.30249 0.30621 Eigenvalues --- 0.31092 0.31554 0.31619 0.31625 0.31888 Eigenvalues --- 0.31990 0.32172 0.33429 0.33578 0.33900 Eigenvalues --- 0.34692 0.34757 0.34781 0.34808 0.34812 Eigenvalues --- 0.34813 0.34814 0.34816 0.34821 0.34829 Eigenvalues --- 0.34840 0.34924 0.35507 0.35809 0.35850 Eigenvalues --- 0.35931 0.35955 0.36029 0.36044 0.36068 Eigenvalues --- 0.36082 0.36097 0.36111 0.36133 0.36155 Eigenvalues --- 0.36187 0.36437 0.36579 0.36612 0.37673 Eigenvalues --- 0.39554 0.40103 0.42660 0.44319 0.44926 Eigenvalues --- 0.45748 0.45957 0.45974 0.45988 0.45993 Eigenvalues --- 0.46019 0.46122 0.46594 0.47214 0.47967 Eigenvalues --- 0.48393 0.50711 0.51189 0.51250 0.51424 Eigenvalues --- 0.51520 0.51636 0.52323 0.53172 0.54111 Eigenvalues --- 0.54405 0.55046 0.55347 0.56094 0.56384 Eigenvalues --- 0.56965 0.57985 0.58041 0.58642 0.62289 Eigenvalues --- 0.74346 0.91316 0.91496 0.92003 0.93793 Eigenvalues --- 0.96231 0.97529 0.98344 1.02585 1.42097 Eigenvalues --- 1.71350 3.32726 Eigenvalue 1 is 3.63D-05 Eigenvector: D198 D197 D196 D195 D194 1 0.20442 0.19823 0.19712 0.18561 0.17942 D193 D189 D207 D188 D214 1 0.17831 -0.17054 0.14931 -0.14598 -0.14568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.20120000D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.20D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1033291110D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.33D-08 Info= 0 Equed=N FErr= 1.33D-11 BErr= 5.84D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 4.31D-08 Info= 0 Equed=N FErr= 1.09D-11 BErr= 8.02D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 5.71D-08 Info= 0 Equed=N FErr= 1.11D-11 BErr= 6.76D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 7.67D-08 Info= 0 Equed=N FErr= 7.88D-12 BErr= 5.89D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.13D-07 Info= 0 Equed=N FErr= 4.69D-12 BErr= 5.54D-17 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60072 -0.71192 0.65012 -0.55284 0.04959 RFO-DIIS coefs: -0.03567 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00234418 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ITry= 1 IFail=0 DXMaxC= 1.16D-02 DCOld= 1.00D+10 DXMaxT= 1.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75629 0.00001 -0.00004 0.00001 -0.00003 2.75626 R2 1.91154 0.00000 -0.00000 0.00000 0.00000 1.91154 R3 2.57584 0.00001 -0.00001 0.00001 0.00000 2.57584 R4 2.89581 0.00001 -0.00004 0.00003 -0.00002 2.89579 R5 2.91636 -0.00001 0.00008 -0.00002 0.00006 2.91642 R6 2.06354 0.00000 0.00000 0.00001 0.00001 2.06356 R7 2.35202 0.00000 0.00001 0.00000 0.00001 2.35203 R8 2.53060 0.00000 0.00001 -0.00002 -0.00000 2.53059 R9 3.49984 -0.00001 -0.00003 -0.00006 -0.00009 3.49976 R10 2.06685 -0.00000 -0.00000 -0.00000 -0.00001 2.06685 R11 2.06562 0.00000 -0.00000 0.00000 0.00000 2.06562 R12 4.42004 -0.00002 -0.00007 -0.00020 -0.00026 4.41978 R13 2.76224 -0.00004 0.00004 -0.00009 -0.00005 2.76219 R14 1.92253 -0.00001 -0.00001 -0.00001 -0.00002 1.92251 R15 2.57109 -0.00001 0.00002 -0.00001 0.00000 2.57109 R16 2.91728 0.00000 0.00000 0.00003 0.00003 2.91731 R17 2.91393 -0.00001 -0.00002 0.00002 0.00000 2.91393 R18 2.06044 0.00000 -0.00001 0.00000 -0.00000 2.06044 R19 2.32705 -0.00002 0.00001 -0.00001 0.00001 2.32705 R20 2.56415 0.00002 0.00000 0.00001 0.00001 2.56416 R21 3.49789 0.00002 0.00002 0.00007 0.00010 3.49798 R22 2.06906 -0.00001 -0.00001 -0.00002 -0.00003 2.06904 R23 2.06403 -0.00000 0.00001 0.00000 0.00001 2.06404 R24 4.40886 0.00000 -0.00009 0.00007 -0.00003 4.40883 R25 2.74921 -0.00001 -0.00000 -0.00003 -0.00003 2.74918 R26 1.91187 0.00000 -0.00001 0.00000 -0.00001 1.91187 R27 2.58737 0.00001 -0.00002 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0.00008 3.13302 D125 -0.19757 -0.00001 0.00022 -0.00023 -0.00001 -0.19758 D126 -0.69404 -0.00003 -0.00027 -0.00021 -0.00048 -0.69452 D127 -3.10833 -0.00001 -0.00073 -0.00032 -0.00104 -3.10937 D128 1.22289 -0.00001 -0.00062 -0.00001 -0.00063 1.22226 D129 2.67599 -0.00002 -0.00039 0.00008 -0.00030 2.67568 D130 0.26170 -0.00000 -0.00085 -0.00002 -0.00087 0.26083 D131 -1.69027 0.00000 -0.00074 0.00029 -0.00046 -1.69073 D132 1.52047 -0.00000 -0.00018 0.00011 -0.00008 1.52040 D133 -0.65042 -0.00000 -0.00021 0.00014 -0.00007 -0.65048 D134 -2.73559 0.00000 -0.00018 0.00014 -0.00004 -2.73563 D135 -1.88427 -0.00000 -0.00038 0.00039 0.00001 -1.88426 D136 2.22803 0.00000 -0.00041 0.00043 0.00002 2.22804 D137 0.14285 0.00000 -0.00038 0.00042 0.00005 0.14290 D138 0.12062 0.00000 -0.00003 -0.00009 -0.00012 0.12050 D139 -3.04726 0.00000 -0.00003 -0.00009 -0.00012 -3.04737 D140 2.99941 0.00000 -0.00023 0.00020 -0.00003 2.99937 D141 -0.16847 0.00000 -0.00023 0.00020 -0.00003 -0.16850 D142 -3.05844 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-3.13815 D160 -0.01770 -0.00000 -0.00016 0.00000 -0.00016 -0.01786 D161 -1.42689 -0.00002 -0.00094 -0.00001 -0.00095 -1.42784 D162 1.67884 -0.00002 -0.00109 0.00014 -0.00095 1.67789 D163 2.74172 -0.00001 -0.00096 -0.00002 -0.00098 2.74074 D164 -0.43574 -0.00001 -0.00111 0.00014 -0.00098 -0.43672 D165 0.69967 -0.00001 -0.00102 -0.00001 -0.00102 0.69865 D166 -2.47779 -0.00001 -0.00117 0.00015 -0.00102 -2.47881 D167 3.11586 0.00001 0.00003 -0.00018 -0.00015 3.11570 D168 -0.03921 0.00000 -0.00004 0.00020 0.00015 -0.03906 D169 0.00238 0.00000 0.00015 -0.00031 -0.00016 0.00222 D170 3.13050 0.00000 0.00008 0.00008 0.00015 3.13065 D171 -3.11271 -0.00000 0.00004 0.00009 0.00013 -3.11258 D172 0.00335 -0.00000 0.00011 -0.00006 0.00005 0.00340 D173 -0.00167 0.00000 -0.00009 0.00022 0.00013 -0.00153 D174 3.11440 -0.00000 -0.00002 0.00007 0.00005 3.11445 D175 -0.00230 -0.00001 -0.00016 0.00029 0.00013 -0.00217 D176 3.13657 -0.00000 -0.00002 0.00015 0.00012 3.13669 D177 -3.13060 -0.00001 -0.00009 -0.00009 -0.00018 -3.13077 D178 0.00827 -0.00000 0.00005 -0.00023 -0.00018 0.00809 D179 0.00033 -0.00000 -0.00000 -0.00006 -0.00006 0.00028 D180 -3.10936 -0.00000 0.00021 -0.00033 -0.00011 -3.10947 D181 -3.11756 -0.00000 -0.00006 0.00008 0.00002 -3.11754 D182 0.05593 -0.00000 0.00015 -0.00019 -0.00003 0.05590 D183 0.00121 0.00001 0.00010 -0.00014 -0.00005 0.00117 D184 3.11023 0.00001 -0.00013 0.00013 0.00000 3.11023 D185 -3.13759 0.00000 -0.00004 0.00000 -0.00004 -3.13763 D186 -0.02857 0.00000 -0.00027 0.00028 0.00001 -0.02856 D187 1.57806 0.00000 0.00172 0.00013 0.00184 1.57991 D188 -2.37232 -0.00001 0.00210 -0.00019 0.00191 -2.37041 D189 -0.41038 -0.00003 0.00177 -0.00020 0.00158 -0.40881 D190 -1.52484 0.00000 0.00198 -0.00020 0.00178 -1.52305 D191 0.80796 -0.00001 0.00237 -0.00052 0.00185 0.80981 D192 2.76990 -0.00003 0.00204 -0.00052 0.00152 2.77142 D193 -2.18606 0.00000 0.00203 0.00030 0.00233 -2.18373 D194 -0.06254 -0.00000 0.00196 0.00027 0.00223 -0.06031 D195 2.05785 0.00000 0.00202 0.00031 0.00234 2.06019 D196 0.95436 0.00000 0.00192 0.00024 0.00217 0.95653 D197 3.07789 -0.00000 0.00185 0.00021 0.00207 3.07995 D198 -1.08491 0.00000 0.00192 0.00026 0.00217 -1.08273 D199 -2.16252 0.00000 -0.00147 0.00025 -0.00122 -2.16375 D200 -0.03973 0.00000 -0.00145 0.00022 -0.00122 -0.04095 D201 2.08146 0.00000 -0.00148 0.00025 -0.00122 2.08024 D202 0.98514 -0.00000 -0.00113 -0.00012 -0.00125 0.98389 D203 3.10793 -0.00000 -0.00111 -0.00014 -0.00125 3.10668 D204 -1.05406 -0.00000 -0.00114 -0.00011 -0.00125 -1.05531 D205 -2.31028 0.00000 0.00223 0.00018 0.00241 -2.30787 D206 -0.18270 0.00000 0.00213 0.00016 0.00230 -0.18041 D207 1.92994 0.00000 0.00227 0.00019 0.00246 1.93240 D208 0.83221 -0.00000 0.00209 0.00024 0.00233 0.83454 D209 2.95979 -0.00000 0.00200 0.00021 0.00221 2.96200 D210 -1.21075 0.00000 0.00213 0.00024 0.00238 -1.20838 D211 -1.91054 0.00001 -0.00016 0.00039 0.00023 -1.91031 D212 0.20706 0.00000 -0.00015 0.00037 0.00022 0.20728 D213 2.33637 0.00000 -0.00016 0.00038 0.00022 2.33658 D214 1.20495 0.00001 -0.00016 0.00039 0.00023 1.20518 D215 -2.96064 0.00000 -0.00015 0.00037 0.00022 -2.96041 D216 -0.83133 0.00000 -0.00016 0.00038 0.00022 -0.83111 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.011607 0.001800 NO RMS Displacement 0.002344 0.001200 NO Predicted change in Energy=-8.589108D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 02:07:38 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.068355 4.832015 -0.719100 2 6 0 1.836962 4.983929 -1.485886 3 6 0 1.482765 6.474792 -1.476668 4 8 0 1.356412 7.079736 -0.396296 5 6 0 0.700233 4.126560 -0.890441 6 16 0 -0.821751 4.137650 -1.945577 7 1 0 3.148490 5.363983 0.137524 8 1 0 2.053286 4.640377 -2.499598 9 1 0 1.078266 3.103972 -0.803009 10 1 0 0.469304 4.487017 0.115324 11 7 0 -0.524041 8.972179 0.931171 12 6 0 -1.508514 8.025019 1.451010 13 6 0 -0.915366 7.152956 2.578360 14 8 0 -1.437840 7.108025 3.692544 15 6 0 -2.087836 7.213038 0.275091 16 16 0 -3.331950 5.933156 0.765475 17 1 0 0.199340 8.601803 0.319171 18 1 0 -2.293068 8.616215 1.924081 19 1 0 -2.559523 7.925785 -0.409221 20 1 0 -1.275843 6.726893 -0.270188 21 7 0 -2.734746 -3.386315 2.170967 22 6 0 -3.137681 -2.010780 1.921979 23 6 0 -3.962127 -1.853040 0.629956 24 8 0 -4.791931 -0.940183 0.538040 25 6 0 -1.868640 -1.114738 1.896870 26 6 0 -2.136126 0.342801 1.706825 27 7 0 -2.729900 1.150042 2.662756 28 6 0 -1.906131 1.173558 0.639847 29 6 0 -2.848987 2.398068 2.160368 30 7 0 -2.358743 2.447134 0.929468 31 1 0 -1.747940 -3.602236 2.227205 32 1 0 -3.804950 -1.684634 2.725715 33 1 0 -1.332883 -1.280614 2.839933 34 1 0 -1.208407 -1.448244 1.089285 35 1 0 -3.019895 0.865892 3.589905 36 1 0 -1.451538 0.939031 -0.311494 37 1 0 -3.279119 3.228350 2.700071 38 7 0 -7.355914 0.141661 -0.491912 39 6 0 -7.695168 0.279693 -1.896929 40 6 0 -8.469685 -0.917802 -2.488316 41 8 0 -8.735021 -0.952828 -3.690916 42 6 0 -6.441821 0.545618 -2.770286 43 6 0 -5.680484 1.771588 -2.384699 44 7 0 -6.013571 3.058486 -2.775350 45 6 0 -4.578504 1.924583 -1.583418 46 6 0 -5.132202 3.920675 -2.220425 47 7 0 -4.244392 3.262580 -1.486798 48 1 0 -6.487415 -0.334951 -0.245343 49 1 0 -8.376601 1.134091 -1.965505 50 1 0 -5.765890 -0.313425 -2.690219 51 1 0 -6.770749 0.593838 -3.812162 52 1 0 -6.779015 3.319187 -3.383968 53 1 0 -4.026675 1.159526 -1.059583 54 1 0 -5.164147 4.989393 -2.369436 55 30 0 -2.592765 4.064429 -0.419685 56 6 0 4.053516 3.959405 -1.074036 57 8 0 3.983509 3.257656 -2.085017 58 6 0 5.250295 3.907813 -0.140466 59 1 0 6.159088 4.092624 -0.721427 60 1 0 5.197910 4.629573 0.678870 61 1 0 5.328341 2.899819 0.280054 62 7 0 1.359463 7.083211 -2.663218 63 1 0 1.427232 6.575708 -3.533980 64 1 0 1.100700 8.061754 -2.700115 65 6 0 -0.551770 10.303533 1.210200 66 8 0 -1.398735 10.825896 1.940425 67 6 0 0.541987 11.126045 0.547122 68 1 0 1.098718 11.665019 1.320324 69 1 0 1.241365 10.527464 -0.042963 70 1 0 0.078202 11.874443 -0.104007 71 7 0 0.201797 6.451583 2.260265 72 1 0 0.690856 6.569044 1.375538 73 1 0 0.659838 5.929464 2.995810 74 6 0 -3.647721 -4.312384 2.599332 75 8 0 -4.847380 -4.045009 2.656606 76 6 0 -3.088732 -5.665752 2.992392 77 1 0 -3.687277 -6.448778 2.518748 78 1 0 -2.039228 -5.797960 2.716837 79 1 0 -3.184561 -5.786299 4.077058 80 7 0 -3.675418 -2.703625 -0.370728 81 1 0 -3.051774 -3.486135 -0.228398 82 1 0 -4.194671 -2.650082 -1.237156 83 6 0 -7.989139 0.879388 0.472541 84 8 0 -8.956715 1.602767 0.227824 85 6 0 -7.439402 0.719094 1.878689 86 1 0 -8.166869 0.165559 2.483409 87 1 0 -6.481767 0.194781 1.903750 88 1 0 -7.329156 1.710809 2.327488 89 7 0 -8.831111 -1.880172 -1.613658 90 1 0 -8.595750 -1.811133 -0.634267 91 1 0 -9.362545 -2.675542 -1.940384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679125 0.0273351 0.0239943 Leave Link 202 at Sun Jan 5 02:07:38 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7587.4039111847 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6781 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.92D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 437 GePol: Fraction of low-weight points (<1% of avg) = 6.44% GePol: Cavity surface area = 864.436 Ang**2 GePol: Cavity volume = 974.275 Ang**3 Leave Link 301 at Sun Jan 5 02:07:38 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 27100 LenP2D= 83141. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 02:07:39 2025, MaxMem= 4026531840 cpu: 21.7 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 02:07:39 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000208 -0.000296 -0.000378 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 02:07:39 2025, MaxMem= 4026531840 cpu: 13.7 elap: 0.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137945883. Iteration 1 A*A^-1 deviation from unit magnitude is 1.43D-14 for 265. Iteration 1 A*A^-1 deviation from orthogonality is 5.10D-15 for 4804 1401. Iteration 1 A^-1*A deviation from unit magnitude is 1.48D-14 for 265. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-13 for 6766 6764. E= -3298.68967149819 DIIS: error= 7.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68967149819 IErMin= 1 ErrMin= 7.16D-05 ErrMax= 7.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-06 BMatP= 8.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 RMSDP=5.75D-06 MaxDP=3.57D-04 OVMax= 6.31D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.75D-06 CP: 1.00D+00 E= -3298.68968725829 Delta-E= -0.000015760097 Rises=F Damp=F DIIS: error= 6.26D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68968725829 IErMin= 2 ErrMin= 6.26D-06 ErrMax= 6.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-08 BMatP= 8.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-01 0.107D+01 Coeff: -0.732D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.65D-07 MaxDP=4.99D-05 DE=-1.58D-05 OVMax= 9.27D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 6.74D-07 CP: 1.00D+00 1.09D+00 E= -3298.68968740892 Delta-E= -0.000000150627 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68968740892 IErMin= 3 ErrMin= 5.47D-06 ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-08 BMatP= 9.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-01 0.537D+00 0.503D+00 Coeff: -0.403D-01 0.537D+00 0.503D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=2.86D-05 DE=-1.51D-07 OVMax= 5.66D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 1.00D+00 1.10D+00 6.47D-01 E= -3298.68968744726 Delta-E= -0.000000038344 Rises=F Damp=F DIIS: error= 2.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68968744726 IErMin= 4 ErrMin= 2.87D-06 ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 5.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.123D+00 0.335D+00 0.552D+00 Coeff: -0.104D-01 0.123D+00 0.335D+00 0.552D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=1.21D-05 DE=-3.83D-08 OVMax= 2.26D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.44D-08 CP: 1.00D+00 1.10D+00 7.49D-01 6.90D-01 E= -3298.68968745920 Delta-E= -0.000000011940 Rises=F Damp=F DIIS: error= 5.57D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68968745920 IErMin= 5 ErrMin= 5.57D-07 ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-10 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.156D-01 0.118D+00 0.254D+00 0.614D+00 Coeff: -0.184D-02 0.156D-01 0.118D+00 0.254D+00 0.614D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=3.09D-06 DE=-1.19D-08 OVMax= 4.70D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.92D-08 CP: 1.00D+00 1.11D+00 7.65D-01 7.26D-01 7.17D-01 E= -3298.68968745950 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68968745950 IErMin= 6 ErrMin= 2.71D-07 ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 6.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-03-0.114D-01 0.133D-01 0.565D-01 0.353D+00 0.588D+00 Coeff: 0.583D-03-0.114D-01 0.133D-01 0.565D-01 0.353D+00 0.588D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=1.30D-06 DE=-2.98D-10 OVMax= 2.29D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.03D-09 CP: 1.00D+00 1.11D+00 7.70D-01 7.32D-01 7.91D-01 CP: 6.54D-01 E= -3298.68968745963 Delta-E= -0.000000000133 Rises=F Damp=F DIIS: error= 7.87D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3298.68968745963 IErMin= 7 ErrMin= 7.87D-08 ErrMax= 7.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-03-0.744D-02 0.946D-04 0.165D-01 0.165D+00 0.337D+00 Coeff-Com: 0.488D+00 Coeff: 0.441D-03-0.744D-02 0.946D-04 0.165D-01 0.165D+00 0.337D+00 Coeff: 0.488D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.73D-09 MaxDP=4.07D-07 DE=-1.33D-10 OVMax= 5.65D-07 Error on total polarization charges = 0.01321 SCF Done: E(RB3LYP) = -3298.68968746 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0283 KE= 3.207783267363D+03 PE=-2.294347834392D+04 EE= 8.849601477914D+03 Leave Link 502 at Sun Jan 5 02:08:37 2025, MaxMem= 4026531840 cpu: 1275.9 elap: 57.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 02:08:37 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= 42778 NPrTT= 267116 LenC2= 27100 LenP2D= 83141. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 308 Leave Link 701 at Sun Jan 5 02:08:40 2025, MaxMem= 4026531840 cpu: 70.9 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 02:08:40 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 02:08:53 2025, MaxMem= 4026531840 cpu: 306.2 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.91211328D+00-8.91504984D+00-7.06006187D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001259 0.000007738 0.000004933 2 6 -0.000009219 -0.000018986 -0.000000750 3 6 0.000000191 0.000020802 -0.000000408 4 8 -0.000005241 -0.000005343 0.000000915 5 6 0.000001389 0.000005743 -0.000011334 6 16 -0.000001434 0.000004952 0.000007899 7 1 0.000002371 -0.000000447 -0.000002425 8 1 -0.000001355 0.000000966 -0.000000803 9 1 -0.000001267 -0.000001378 -0.000000789 10 1 0.000004920 -0.000001145 -0.000000515 11 7 -0.000015910 -0.000002442 0.000027487 12 6 0.000025993 0.000014626 -0.000012042 13 6 -0.000023287 -0.000006302 0.000025524 14 8 0.000017797 -0.000000212 -0.000018010 15 6 0.000010820 -0.000006370 0.000011268 16 16 -0.000013243 0.000007641 0.000006450 17 1 -0.000004321 -0.000002037 -0.000006846 18 1 0.000001842 0.000001041 0.000003639 19 1 0.000003093 0.000001493 0.000008635 20 1 -0.000001143 0.000001872 0.000004564 21 7 -0.000001605 0.000002804 -0.000015796 22 6 0.000001328 0.000001817 0.000004128 23 6 0.000006195 -0.000003316 -0.000007161 24 8 -0.000003275 0.000002812 0.000001174 25 6 -0.000000830 -0.000002788 -0.000012182 26 6 -0.000005990 -0.000004853 0.000007316 27 7 -0.000005609 0.000000709 -0.000014628 28 6 0.000008550 -0.000007057 -0.000005323 29 6 0.000011782 0.000000268 0.000009711 30 7 -0.000018518 0.000009875 0.000012609 31 1 0.000002292 -0.000002866 -0.000008481 32 1 0.000000034 -0.000004121 -0.000001383 33 1 0.000000970 -0.000000794 -0.000004049 34 1 -0.000001568 -0.000001897 -0.000005645 35 1 -0.000002150 -0.000004554 -0.000003377 36 1 -0.000000436 0.000000521 -0.000002292 37 1 0.000007760 0.000001189 0.000001770 38 7 -0.000006097 0.000000852 0.000010129 39 6 -0.000006294 -0.000012761 -0.000001812 40 6 0.000000452 0.000007968 -0.000000017 41 8 -0.000008072 0.000008554 0.000003130 42 6 -0.000007179 0.000011102 0.000000251 43 6 0.000005097 -0.000000395 -0.000004516 44 7 -0.000010328 0.000001825 0.000006218 45 6 -0.000005319 0.000007750 0.000006899 46 6 0.000008502 0.000003493 0.000005784 47 7 -0.000022417 -0.000014949 0.000002611 48 1 0.000003691 0.000000555 -0.000000073 49 1 -0.000006513 0.000005092 0.000004783 50 1 -0.000002975 0.000002167 0.000003962 51 1 -0.000002399 0.000005793 0.000000206 52 1 -0.000007396 0.000004800 0.000008145 53 1 0.000001392 0.000001631 -0.000001090 54 1 0.000001995 0.000001741 -0.000001469 55 30 0.000035096 -0.000011886 -0.000016319 56 6 0.000001597 -0.000003655 -0.000005634 57 8 0.000001879 -0.000002063 -0.000002390 58 6 -0.000004803 -0.000002479 -0.000009239 59 1 0.000000314 -0.000002202 -0.000007689 60 1 0.000001943 -0.000003323 -0.000003315 61 1 0.000001480 -0.000003421 -0.000007015 62 7 0.000006318 -0.000002577 0.000002624 63 1 -0.000005653 0.000005029 -0.000001680 64 1 -0.000001086 0.000003285 0.000003564 65 6 0.000009085 -0.000016142 0.000007632 66 8 0.000003560 -0.000000964 0.000000961 67 6 0.000001876 -0.000000849 0.000001810 68 1 0.000004525 -0.000001726 0.000005437 69 1 0.000002181 -0.000001383 0.000001028 70 1 0.000004017 -0.000000204 0.000006312 71 7 0.000020490 -0.000001970 0.000001994 72 1 0.000001376 -0.000002463 -0.000006352 73 1 0.000000990 -0.000010291 -0.000001361 74 6 -0.000002877 0.000004221 0.000017480 75 8 0.000002512 -0.000007672 -0.000011433 76 6 -0.000000844 -0.000001979 -0.000015651 77 1 -0.000001298 -0.000003859 -0.000005423 78 1 0.000000177 -0.000003176 -0.000006038 79 1 -0.000001844 -0.000000918 -0.000006579 80 7 -0.000001551 0.000002563 -0.000003640 81 1 -0.000001096 0.000001056 -0.000003168 82 1 -0.000006523 0.000003191 -0.000002993 83 6 0.000009591 0.000002302 0.000000216 84 8 -0.000003005 0.000006531 0.000004495 85 6 -0.000000667 0.000007298 0.000005422 86 1 0.000004451 -0.000005966 0.000003808 87 1 0.000003129 -0.000002214 -0.000002447 88 1 -0.000004179 -0.000000957 0.000003204 89 7 0.000001749 0.000003176 0.000001188 90 1 -0.000006089 0.000006558 0.000002661 91 1 -0.000002631 0.000003948 0.000001610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035096 RMS 0.000007453 Leave Link 716 at Sun Jan 5 02:08:53 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 0.000073201 RMS 0.000007827 Search for a local minimum. Step number 116 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .78272D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 82 83 84 87 86 89 90 91 93 85 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 DE= -2.63D-08 DEPred=-8.59D-08 R= 3.06D-01 Trust test= 3.06D-01 RLast= 1.09D-02 DXMaxT set to 1.69D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 1 1 -1 1 -1 1 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 1 1 1 1 -1 -1 1 1 1 ITU= 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 1 Eigenvalues --- 0.00002 0.00036 0.00084 0.00167 0.00191 Eigenvalues --- 0.00259 0.00306 0.00347 0.00371 0.00443 Eigenvalues --- 0.00488 0.00502 0.00533 0.00603 0.00671 Eigenvalues --- 0.00708 0.00737 0.00848 0.00913 0.00957 Eigenvalues --- 0.01014 0.01069 0.01250 0.01334 0.01368 Eigenvalues --- 0.01419 0.01462 0.01489 0.01544 0.01618 Eigenvalues --- 0.01846 0.01924 0.02012 0.02078 0.02094 Eigenvalues --- 0.02129 0.02180 0.02191 0.02250 0.02266 Eigenvalues --- 0.02337 0.02367 0.02377 0.02464 0.02478 Eigenvalues --- 0.02496 0.02535 0.02578 0.02656 0.02860 Eigenvalues --- 0.02964 0.03169 0.03308 0.03377 0.03535 Eigenvalues --- 0.03617 0.03832 0.03858 0.04052 0.04084 Eigenvalues --- 0.04238 0.04301 0.04396 0.04623 0.04819 Eigenvalues --- 0.04947 0.05057 0.05136 0.05364 0.05415 Eigenvalues --- 0.05508 0.05548 0.05909 0.06009 0.06092 Eigenvalues --- 0.06198 0.06391 0.06472 0.06546 0.06685 Eigenvalues --- 0.06752 0.06920 0.06968 0.06979 0.07114 Eigenvalues --- 0.07565 0.07577 0.07582 0.07631 0.07862 Eigenvalues --- 0.08287 0.09279 0.09624 0.09684 0.10094 Eigenvalues --- 0.10694 0.10847 0.11361 0.11756 0.12407 Eigenvalues --- 0.12948 0.13421 0.13631 0.13882 0.14306 Eigenvalues --- 0.14888 0.14921 0.15325 0.15371 0.15611 Eigenvalues --- 0.15833 0.15869 0.15887 0.15923 0.15969 Eigenvalues --- 0.15978 0.15982 0.15987 0.15993 0.15998 Eigenvalues --- 0.16004 0.16006 0.16013 0.16021 0.16027 Eigenvalues --- 0.16034 0.16062 0.16066 0.16101 0.16156 Eigenvalues --- 0.16188 0.16227 0.16277 0.16377 0.16549 Eigenvalues --- 0.16840 0.17081 0.17666 0.17950 0.18144 Eigenvalues --- 0.18634 0.19749 0.20027 0.20122 0.21247 Eigenvalues --- 0.21633 0.22065 0.22165 0.22368 0.22688 Eigenvalues --- 0.22928 0.23069 0.23346 0.23560 0.23603 Eigenvalues --- 0.23881 0.24077 0.24528 0.24620 0.24868 Eigenvalues --- 0.25005 0.25097 0.25172 0.25231 0.25328 Eigenvalues --- 0.25436 0.25663 0.25795 0.25968 0.26128 Eigenvalues --- 0.26537 0.26789 0.27584 0.28284 0.28990 Eigenvalues --- 0.29211 0.29660 0.29944 0.30195 0.30634 Eigenvalues --- 0.31096 0.31555 0.31616 0.31694 0.31899 Eigenvalues --- 0.32024 0.32208 0.33439 0.33570 0.33895 Eigenvalues --- 0.34699 0.34760 0.34777 0.34807 0.34811 Eigenvalues --- 0.34813 0.34814 0.34816 0.34819 0.34829 Eigenvalues --- 0.34848 0.34922 0.35512 0.35784 0.35852 Eigenvalues --- 0.35930 0.35959 0.36028 0.36044 0.36082 Eigenvalues --- 0.36089 0.36097 0.36111 0.36133 0.36166 Eigenvalues --- 0.36210 0.36438 0.36527 0.36688 0.37743 Eigenvalues --- 0.39367 0.39817 0.42814 0.44190 0.44933 Eigenvalues --- 0.45881 0.45959 0.45974 0.45987 0.45998 Eigenvalues --- 0.46024 0.46185 0.46908 0.47188 0.47983 Eigenvalues --- 0.48437 0.50750 0.51190 0.51253 0.51423 Eigenvalues --- 0.51520 0.51753 0.52531 0.53212 0.54096 Eigenvalues --- 0.54500 0.55076 0.55265 0.56100 0.56383 Eigenvalues --- 0.57126 0.57956 0.58131 0.58703 0.62796 Eigenvalues --- 0.73761 0.91389 0.91501 0.92003 0.93717 Eigenvalues --- 0.96213 0.97527 0.98193 1.02446 1.42592 Eigenvalues --- 1.65064 3.23247 Eigenvalue 1 is 2.42D-05 Eigenvector: D198 D195 D196 D197 D193 1 0.27074 0.26593 0.26480 0.26071 0.25999 D194 D207 D206 D205 D210 1 0.25590 0.25216 0.24012 0.23852 0.18669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.05096379D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.63D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1879376920D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.64D-08 Info= 0 Equed=N FErr= 9.64D-11 BErr= 5.12D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 5.45D-08 Info= 0 Equed=N FErr= 7.90D-11 BErr= 8.85D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 5.58D-08 Info= 0 Equed=N FErr= 7.88D-11 BErr= 6.68D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 7.16D-08 Info= 0 Equed=N FErr= 7.30D-11 BErr= 6.79D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.67D-07 Info= 0 Equed=N FErr= 1.98D-11 BErr= 1.05D-16 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81574 0.91500 -0.48000 -0.54682 0.17903 RFO-DIIS coefs: 0.11706 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086786 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 4.53D-03 DCOld= 1.00D+10 DXMaxT= 1.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75626 0.00001 -0.00000 -0.00000 -0.00000 2.75625 R2 1.91154 0.00000 0.00000 -0.00000 0.00000 1.91154 R3 2.57584 0.00001 -0.00001 0.00001 0.00000 2.57584 R4 2.89579 0.00002 -0.00002 0.00003 0.00001 2.89581 R5 2.91642 -0.00001 0.00004 -0.00003 0.00001 2.91644 R6 2.06356 -0.00000 0.00001 -0.00001 0.00000 2.06356 R7 2.35203 -0.00000 0.00000 0.00000 0.00000 2.35203 R8 2.53059 -0.00000 -0.00002 -0.00000 -0.00002 2.53058 R9 3.49976 0.00000 -0.00004 -0.00001 -0.00005 3.49971 R10 2.06685 0.00000 -0.00000 0.00000 -0.00000 2.06684 R11 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R12 4.41978 -0.00001 -0.00012 0.00003 -0.00010 4.41968 R13 2.76219 -0.00003 -0.00005 -0.00002 -0.00007 2.76212 R14 1.92251 0.00000 -0.00001 0.00001 0.00000 1.92251 R15 2.57109 -0.00001 -0.00001 -0.00001 -0.00002 2.57107 R16 2.91731 -0.00000 0.00001 0.00001 0.00003 2.91734 R17 2.91393 -0.00001 0.00002 0.00000 0.00002 2.91395 R18 2.06044 0.00000 -0.00000 0.00001 0.00001 2.06045 R19 2.32705 -0.00002 -0.00000 -0.00001 -0.00002 2.32704 R20 2.56416 0.00002 -0.00001 0.00002 0.00001 2.56417 R21 3.49798 0.00000 0.00004 0.00001 0.00005 3.49803 R22 2.06904 -0.00000 -0.00002 0.00000 -0.00002 2.06902 R23 2.06404 -0.00000 0.00001 -0.00001 -0.00000 2.06404 R24 4.40883 0.00000 -0.00005 0.00006 0.00001 4.40885 R25 2.74918 -0.00000 -0.00002 0.00001 -0.00001 2.74916 R26 1.91187 0.00000 -0.00000 0.00000 -0.00000 1.91187 R27 2.58735 0.00001 -0.00001 0.00001 -0.00001 2.58735 R28 2.91160 -0.00000 0.00001 -0.00001 0.00000 2.91160 R29 2.93607 -0.00001 0.00001 -0.00001 -0.00000 2.93607 R30 2.06803 0.00000 -0.00000 0.00001 0.00000 2.06803 R31 2.33772 0.00000 -0.00001 0.00001 0.00000 2.33772 R32 2.54031 -0.00000 -0.00001 -0.00001 -0.00001 2.54029 R33 2.82328 -0.00001 -0.00000 -0.00000 -0.00000 2.82328 R34 2.07347 -0.00000 0.00000 0.00000 0.00000 2.07347 R35 2.06951 0.00000 0.00000 -0.00000 0.00000 2.06951 R36 2.61712 -0.00000 0.00000 -0.00001 -0.00001 2.61712 R37 2.59209 -0.00000 -0.00001 0.00000 -0.00000 2.59209 R38 2.55228 -0.00000 0.00002 -0.00001 0.00001 2.55229 R39 1.91268 -0.00000 0.00001 -0.00000 0.00000 1.91269 R40 2.61215 0.00000 -0.00002 0.00001 -0.00001 2.61215 R41 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R42 2.50548 -0.00000 0.00001 -0.00001 0.00000 2.50549 R43 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 R44 4.00454 -0.00001 -0.00007 -0.00004 -0.00011 4.00442 R45 2.74383 0.00000 -0.00004 0.00003 -0.00001 2.74382 R46 1.92923 0.00000 -0.00001 0.00001 -0.00000 1.92923 R47 2.58788 -0.00000 -0.00001 -0.00000 -0.00001 2.58787 R48 2.91754 -0.00001 0.00000 -0.00002 -0.00002 2.91752 R49 2.93020 -0.00000 -0.00002 0.00002 0.00000 2.93020 R50 2.06927 0.00000 0.00000 0.00000 0.00001 2.06928 R51 2.32818 -0.00000 -0.00000 0.00000 -0.00000 2.32818 R52 2.55065 -0.00000 -0.00000 -0.00000 -0.00000 2.55064 R53 2.82279 -0.00000 0.00000 -0.00000 0.00000 2.82280 R54 2.07117 0.00000 0.00000 -0.00000 0.00000 2.07117 R55 2.06666 0.00000 -0.00001 0.00001 -0.00000 2.06666 R56 2.61825 -0.00000 0.00001 -0.00000 0.00000 2.61826 R57 2.59094 0.00000 0.00002 -0.00001 0.00002 2.59095 R58 2.55506 0.00001 -0.00001 0.00001 0.00000 2.55506 R59 1.91253 0.00000 0.00000 -0.00000 -0.00000 1.91253 R60 2.61247 -0.00000 -0.00000 -0.00001 -0.00001 2.61246 R61 2.03900 0.00000 0.00000 -0.00000 0.00000 2.03901 R62 2.50665 -0.00000 -0.00001 -0.00000 -0.00001 2.50664 R63 2.04001 -0.00000 -0.00000 -0.00000 -0.00000 2.04001 R64 4.01297 0.00002 0.00011 0.00019 0.00029 4.01327 R65 2.32938 -0.00000 -0.00001 0.00000 -0.00000 2.32937 R66 2.86996 -0.00000 -0.00000 -0.00000 -0.00000 2.86995 R67 2.06800 0.00000 0.00000 0.00000 0.00001 2.06801 R68 2.06577 0.00000 -0.00000 0.00000 0.00000 2.06577 R69 2.06921 0.00000 -0.00000 -0.00000 -0.00001 2.06921 R70 1.90888 -0.00000 -0.00001 0.00001 -0.00001 1.90888 R71 1.91401 0.00000 -0.00000 0.00000 0.00000 1.91401 R72 2.33245 -0.00000 0.00002 -0.00001 0.00001 2.33246 R73 2.87369 0.00000 -0.00002 0.00001 -0.00001 2.87368 R74 2.06861 0.00000 -0.00000 0.00000 0.00000 2.06861 R75 2.06632 0.00000 -0.00000 0.00000 0.00000 2.06632 R76 2.06937 -0.00000 -0.00000 -0.00000 -0.00000 2.06937 R77 1.92318 0.00001 -0.00000 0.00000 -0.00000 1.92318 R78 1.91174 0.00000 -0.00000 0.00000 -0.00000 1.91174 R79 2.32517 -0.00000 0.00001 -0.00000 0.00000 2.32517 R80 2.86502 -0.00000 -0.00000 -0.00000 -0.00001 2.86501 R81 2.06640 0.00000 0.00001 0.00000 0.00001 2.06641 R82 2.06566 0.00000 -0.00000 0.00000 -0.00000 2.06566 R83 2.07028 0.00000 -0.00001 0.00000 -0.00001 2.07027 R84 1.90994 0.00000 -0.00000 0.00000 0.00000 1.90995 R85 1.91151 0.00000 0.00000 0.00000 0.00000 1.91151 R86 2.32932 0.00000 0.00000 0.00000 0.00001 2.32933 R87 2.86912 -0.00000 -0.00001 0.00000 -0.00000 2.86912 R88 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 R89 2.06370 0.00000 0.00000 0.00000 0.00001 2.06370 R90 2.06756 -0.00000 -0.00000 -0.00000 -0.00000 2.06756 R91 1.90794 0.00000 -0.00000 0.00000 -0.00000 1.90794 R92 1.91020 -0.00000 -0.00000 0.00000 0.00000 1.91020 A1 2.04577 0.00000 -0.00003 0.00003 -0.00000 2.04577 A2 2.14120 -0.00000 0.00004 -0.00002 0.00001 2.14121 A3 2.09431 0.00000 -0.00000 0.00001 0.00000 2.09431 A4 1.86849 -0.00000 0.00002 -0.00003 -0.00001 1.86848 A5 1.94029 0.00000 0.00001 -0.00000 0.00001 1.94030 A6 1.86295 -0.00000 0.00003 -0.00001 0.00002 1.86297 A7 1.94757 -0.00000 -0.00003 0.00000 -0.00003 1.94754 A8 1.93634 0.00000 0.00001 0.00001 0.00002 1.93637 A9 1.90636 0.00000 -0.00004 0.00002 -0.00001 1.90635 A10 2.09619 -0.00001 -0.00001 -0.00002 -0.00004 2.09615 A11 2.04652 0.00001 -0.00001 0.00003 0.00002 2.04654 A12 2.13998 -0.00000 0.00003 -0.00001 0.00002 2.13999 A13 1.96293 0.00001 -0.00001 -0.00001 -0.00002 1.96291 A14 1.87095 0.00001 -0.00002 0.00003 0.00001 1.87096 A15 1.90436 -0.00002 -0.00004 -0.00000 -0.00004 1.90433 A16 1.91260 -0.00001 0.00001 0.00000 0.00002 1.91262 A17 1.92690 -0.00000 0.00005 -0.00001 0.00004 1.92695 A18 1.88366 0.00000 -0.00000 -0.00001 -0.00001 1.88365 A19 1.82389 -0.00003 0.00010 0.00009 0.00019 1.82408 A20 2.04534 -0.00001 0.00001 -0.00003 -0.00002 2.04532 A21 2.15007 0.00002 -0.00001 0.00005 0.00004 2.15011 A22 2.08760 -0.00001 0.00001 -0.00003 -0.00002 2.08758 A23 1.94655 0.00001 -0.00004 0.00005 0.00001 1.94656 A24 1.89974 -0.00001 0.00004 -0.00004 0.00000 1.89974 A25 1.86250 -0.00000 -0.00000 0.00003 0.00003 1.86253 A26 1.98645 -0.00001 -0.00002 -0.00003 -0.00004 1.98640 A27 1.83995 0.00000 -0.00001 0.00002 0.00001 1.83997 A28 1.92416 0.00001 0.00003 -0.00003 -0.00000 1.92416 A29 2.11569 0.00001 0.00003 0.00000 0.00004 2.11572 A30 2.02321 -0.00001 -0.00004 0.00001 -0.00003 2.02318 A31 2.14429 0.00001 0.00000 -0.00001 -0.00001 2.14429 A32 1.99828 0.00004 -0.00003 0.00007 0.00004 1.99832 A33 1.87098 -0.00000 0.00006 -0.00004 0.00002 1.87100 A34 1.91324 -0.00002 -0.00000 -0.00003 -0.00003 1.91321 A35 1.90301 -0.00001 -0.00003 -0.00000 -0.00004 1.90297 A36 1.90093 -0.00001 -0.00004 -0.00000 -0.00004 1.90089 A37 1.87338 0.00000 0.00005 0.00000 0.00005 1.87343 A38 1.77859 -0.00007 0.00010 -0.00005 0.00005 1.77864 A39 2.07311 -0.00000 -0.00001 -0.00000 -0.00001 2.07310 A40 2.10410 -0.00000 -0.00000 -0.00001 -0.00001 2.10409 A41 2.08134 0.00000 0.00002 -0.00001 0.00001 2.08135 A42 1.96983 0.00000 0.00001 -0.00002 -0.00001 1.96982 A43 1.89846 -0.00000 0.00001 -0.00001 0.00000 1.89847 A44 1.90177 -0.00000 -0.00000 0.00001 0.00001 1.90178 A45 1.94385 -0.00000 -0.00001 -0.00002 -0.00002 1.94383 A46 1.83288 -0.00000 -0.00001 0.00001 0.00001 1.83289 A47 1.91561 0.00000 -0.00001 0.00003 0.00001 1.91562 A48 2.09069 -0.00001 0.00001 -0.00001 0.00000 2.09069 A49 2.03234 0.00001 0.00001 0.00000 0.00001 2.03235 A50 2.15877 -0.00000 -0.00002 0.00001 -0.00001 2.15876 A51 2.00254 -0.00001 -0.00006 0.00006 0.00000 2.00254 A52 1.87312 0.00000 -0.00000 -0.00000 -0.00000 1.87312 A53 1.90573 0.00000 0.00002 -0.00003 -0.00000 1.90573 A54 1.92222 0.00000 0.00003 -0.00002 0.00001 1.92224 A55 1.88729 0.00000 0.00001 -0.00002 -0.00001 1.88727 A56 1.86858 -0.00000 0.00000 -0.00000 0.00000 1.86858 A57 2.16230 0.00001 0.00001 0.00002 0.00003 2.16233 A58 2.29134 -0.00001 -0.00001 -0.00002 -0.00003 2.29130 A59 1.82945 0.00000 0.00000 -0.00000 0.00000 1.82945 A60 1.89617 0.00000 0.00000 0.00000 0.00001 1.89617 A61 2.20369 -0.00000 -0.00000 -0.00001 -0.00001 2.20368 A62 2.18326 -0.00000 0.00000 0.00000 0.00001 2.18327 A63 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A64 2.24487 0.00000 0.00001 0.00000 0.00001 2.24488 A65 2.12045 0.00000 -0.00001 -0.00000 -0.00001 2.12044 A66 1.92509 -0.00000 -0.00002 0.00001 -0.00001 1.92508 A67 2.16494 0.00000 0.00003 -0.00000 0.00002 2.16496 A68 2.19314 0.00000 -0.00001 -0.00000 -0.00001 2.19313 A69 1.85615 0.00000 0.00001 -0.00000 0.00001 1.85616 A70 2.22174 -0.00001 0.00022 -0.00020 0.00002 2.22176 A71 2.18766 0.00000 -0.00022 0.00017 -0.00005 2.18760 A72 2.06788 -0.00001 0.00001 -0.00001 -0.00000 2.06788 A73 2.12027 0.00001 0.00002 0.00000 0.00002 2.12029 A74 2.06550 -0.00000 -0.00001 0.00000 -0.00001 2.06548 A75 1.99779 0.00001 0.00002 0.00001 0.00003 1.99782 A76 1.95247 -0.00001 -0.00002 0.00001 -0.00001 1.95246 A77 1.85478 0.00000 0.00002 -0.00000 0.00002 1.85480 A78 1.89945 0.00000 0.00001 -0.00001 0.00000 1.89945 A79 1.84317 -0.00000 0.00002 -0.00003 -0.00002 1.84315 A80 1.91126 0.00001 -0.00006 0.00003 -0.00003 1.91123 A81 2.09901 0.00000 -0.00000 0.00000 -0.00000 2.09901 A82 2.02543 -0.00001 0.00001 -0.00001 -0.00000 2.02543 A83 2.15868 0.00000 -0.00000 0.00001 0.00000 2.15869 A84 1.99033 0.00001 -0.00005 0.00006 0.00000 1.99034 A85 1.89962 -0.00001 0.00002 -0.00003 -0.00001 1.89961 A86 1.87658 0.00000 -0.00004 0.00003 -0.00001 1.87656 A87 1.88609 -0.00000 0.00005 -0.00003 0.00003 1.88611 A88 1.94231 -0.00000 0.00001 -0.00002 -0.00002 1.94229 A89 1.86465 0.00000 0.00002 -0.00001 0.00000 1.86465 A90 2.17365 0.00000 -0.00003 -0.00001 -0.00004 2.17361 A91 2.28114 0.00000 0.00003 0.00001 0.00004 2.28118 A92 1.82798 -0.00000 -0.00000 -0.00000 -0.00000 1.82798 A93 1.89637 -0.00000 -0.00000 0.00000 -0.00000 1.89637 A94 2.20264 0.00000 0.00000 -0.00001 -0.00000 2.20264 A95 2.18409 0.00000 0.00000 0.00000 0.00000 2.18409 A96 1.92100 0.00000 -0.00001 0.00000 -0.00000 1.92100 A97 2.23402 0.00000 0.00001 0.00000 0.00001 2.23403 A98 2.12787 -0.00000 -0.00000 -0.00001 -0.00001 2.12787 A99 1.92508 -0.00000 0.00001 -0.00001 -0.00000 1.92508 A100 2.15958 -0.00000 -0.00001 0.00000 -0.00001 2.15957 A101 2.19852 0.00000 0.00000 0.00001 0.00001 2.19853 A102 1.85434 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00034 0.00016 0.00050 1.20568 D215 -2.96041 0.00000 0.00032 0.00014 0.00046 -2.95995 D216 -0.83111 0.00000 0.00032 0.00016 0.00047 -0.83064 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004531 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-5.387218D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 02:08:53 2025, MaxMem= 4026531840 cpu: 3.0 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.068909 4.832960 -0.719735 2 6 0 1.837381 4.984404 -1.486391 3 6 0 1.482572 6.475128 -1.477050 4 8 0 1.356116 7.079925 -0.396606 5 6 0 0.701036 4.126569 -0.890864 6 16 0 -0.821096 4.137320 -1.945746 7 1 0 3.149094 5.365261 0.136679 8 1 0 2.053720 4.640971 -2.500142 9 1 0 1.079426 3.104096 -0.803625 10 1 0 0.470202 4.486830 0.114995 11 7 0 -0.524328 8.971826 0.931634 12 6 0 -1.508628 8.024422 1.451249 13 6 0 -0.915265 7.151986 2.578217 14 8 0 -1.437568 7.106568 3.692452 15 6 0 -2.087995 7.212764 0.275116 16 16 0 -3.331925 5.932530 0.765143 17 1 0 0.198809 8.601764 0.319156 18 1 0 -2.293205 8.615361 1.924614 19 1 0 -2.559855 7.925663 -0.408903 20 1 0 -1.275990 6.726878 -0.270375 21 7 0 -2.735366 -3.386443 2.171524 22 6 0 -3.138159 -2.010906 1.922357 23 6 0 -3.962503 -1.853246 0.630258 24 8 0 -4.792298 -0.940393 0.538218 25 6 0 -1.869036 -1.114985 1.897186 26 6 0 -2.136379 0.342555 1.706959 27 7 0 -2.730360 1.149937 2.662638 28 6 0 -1.905939 1.173203 0.639995 29 6 0 -2.849075 2.397963 2.160149 30 7 0 -2.358466 2.446856 0.929385 31 1 0 -1.748584 -3.602430 2.227906 32 1 0 -3.805448 -1.684598 2.726013 33 1 0 -1.333321 -1.280812 2.840284 34 1 0 -1.208814 -1.448640 1.089653 35 1 0 -3.020764 0.865859 3.589683 36 1 0 -1.451087 0.938556 -0.311194 37 1 0 -3.279253 3.228355 2.699647 38 7 0 -7.355903 0.141824 -0.491902 39 6 0 -7.695128 0.279862 -1.896920 40 6 0 -8.470105 -0.917364 -2.488225 41 8 0 -8.735660 -0.952252 -3.690779 42 6 0 -6.441691 0.545263 -2.770308 43 6 0 -5.680034 1.771117 -2.384977 44 7 0 -6.012653 3.057972 -2.776178 45 6 0 -4.578218 1.924095 -1.583452 46 6 0 -5.131108 3.920098 -2.221433 47 7 0 -4.243730 3.262023 -1.487273 48 1 0 -6.487550 -0.335042 -0.245310 49 1 0 -8.376237 1.134516 -1.965583 50 1 0 -5.766008 -0.313961 -2.690060 51 1 0 -6.770599 0.593366 -3.812193 52 1 0 -6.777951 3.318682 -3.384974 53 1 0 -4.026742 1.159083 -1.059176 54 1 0 -5.162662 4.988761 -2.370916 55 30 0 -2.592107 4.063990 -0.419934 56 6 0 4.054256 3.960534 -1.074609 57 8 0 3.984229 3.258436 -2.085343 58 6 0 5.251291 3.909635 -0.141332 59 1 0 6.159828 4.095022 -0.722519 60 1 0 5.198698 4.631350 0.678031 61 1 0 5.330067 2.901679 0.279135 62 7 0 1.358921 7.083590 -2.663532 63 1 0 1.426677 6.576144 -3.534325 64 1 0 1.099789 8.062039 -2.700354 65 6 0 -0.551918 10.303028 1.211347 66 8 0 -1.398653 10.825062 1.942084 67 6 0 0.541605 11.125868 0.548302 68 1 0 1.098524 11.664524 1.321590 69 1 0 1.240852 10.527585 -0.042240 70 1 0 0.077617 11.874540 -0.102368 71 7 0 0.201944 6.450865 2.259701 72 1 0 0.690840 6.568659 1.374929 73 1 0 0.660050 5.928346 2.994921 74 6 0 -3.648469 -4.312376 2.599905 75 8 0 -4.848111 -4.044880 2.657004 76 6 0 -3.089691 -5.665773 2.993151 77 1 0 -3.688123 -6.448761 2.519291 78 1 0 -2.040104 -5.798065 2.717954 79 1 0 -3.185917 -5.786331 4.077777 80 7 0 -3.675723 -2.703885 -0.370351 81 1 0 -3.052100 -3.486395 -0.227923 82 1 0 -4.194971 -2.650422 -1.236790 83 6 0 -7.988879 0.879797 0.472520 84 8 0 -8.956253 1.603448 0.227793 85 6 0 -7.439215 0.719326 1.878675 86 1 0 -8.166617 0.165536 2.483243 87 1 0 -6.481501 0.195149 1.903685 88 1 0 -7.329162 1.710968 2.327678 89 7 0 -8.831638 -1.879678 -1.613553 90 1 0 -8.596227 -1.810674 -0.634172 91 1 0 -9.363380 -2.674866 -1.940219 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679133 0.0273335 0.0239946 Leave Link 202 at Sun Jan 5 02:08:53 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7587.4021444926 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6781 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.56D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 435 GePol: Fraction of low-weight points (<1% of avg) = 6.41% GePol: Cavity surface area = 864.432 Ang**2 GePol: Cavity volume = 974.270 Ang**3 Leave Link 301 at Sun Jan 5 02:08:54 2025, MaxMem= 4026531840 cpu: 0.6 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= 42778 NPrTT= 267116 LenC2= 27100 LenP2D= 83140. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 02:08:55 2025, MaxMem= 4026531840 cpu: 21.7 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 02:08:55 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000067 -0.000236 -0.000085 Rot= 1.000000 -0.000004 0.000000 0.000007 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 02:08:55 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137945883. Iteration 1 A*A^-1 deviation from unit magnitude is 2.42D-14 for 1396. Iteration 1 A*A^-1 deviation from orthogonality is 9.84D-15 for 6764 4790. Iteration 1 A^-1*A deviation from unit magnitude is 2.42D-14 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 1.02D-12 for 6766 6764. E= -3298.68968534879 DIIS: error= 1.78D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68968534879 IErMin= 1 ErrMin= 1.78D-05 ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=1.38D-04 OVMax= 2.30D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 E= -3298.68968749581 Delta-E= -0.000002147024 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68968749581 IErMin= 2 ErrMin= 2.67D-06 ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-01 0.107D+01 Coeff: -0.681D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=2.00D-05 DE=-2.15D-06 OVMax= 3.45D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 1.00D+00 1.09D+00 E= -3298.68968751447 Delta-E= -0.000000018659 Rises=F Damp=F DIIS: error= 3.17D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68968751447 IErMin= 2 ErrMin= 2.67D-06 ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-01 0.566D+00 0.475D+00 Coeff: -0.412D-01 0.566D+00 0.475D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=1.47D-05 DE=-1.87D-08 OVMax= 2.10D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.10D+00 6.18D-01 E= -3298.68968752304 Delta-E= -0.000000008571 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68968752304 IErMin= 4 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.128D+00 0.298D+00 0.585D+00 Coeff: -0.106D-01 0.128D+00 0.298D+00 0.585D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.42D-08 MaxDP=4.67D-06 DE=-8.57D-09 OVMax= 6.92D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.46D-08 CP: 1.00D+00 1.10D+00 7.04D-01 7.21D-01 E= -3298.68968752448 Delta-E= -0.000000001432 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68968752448 IErMin= 5 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-11 BMatP= 2.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02 0.179D-01 0.106D+00 0.271D+00 0.608D+00 Coeff: -0.205D-02 0.179D-01 0.106D+00 0.271D+00 0.608D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=1.19D-06 DE=-1.43D-09 OVMax= 1.64D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.10D+00 7.18D-01 7.64D-01 7.39D-01 E= -3298.68968752466 Delta-E= -0.000000000184 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68968752466 IErMin= 6 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 9.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.543D-03-0.116D-01 0.126D-01 0.626D-01 0.360D+00 0.576D+00 Coeff: 0.543D-03-0.116D-01 0.126D-01 0.626D-01 0.360D+00 0.576D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.07D-09 MaxDP=5.38D-07 DE=-1.84D-10 OVMax= 7.98D-07 Error on total polarization charges = 0.01321 SCF Done: E(RB3LYP) = -3298.68968752 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0283 KE= 3.207783427994D+03 PE=-2.294347557205D+04 EE= 8.849600312036D+03 Leave Link 502 at Sun Jan 5 02:09:48 2025, MaxMem= 4026531840 cpu: 1150.2 elap: 52.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 02:09:48 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= 42778 NPrTT= 267116 LenC2= 27100 LenP2D= 83140. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 308 Leave Link 701 at Sun Jan 5 02:09:51 2025, MaxMem= 4026531840 cpu: 71.1 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 02:09:51 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 02:10:04 2025, MaxMem= 4026531840 cpu: 306.6 elap: 12.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.91158117D+00-8.91364508D+00-7.07618286D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002948 0.000010474 0.000006632 2 6 -0.000014682 -0.000021978 -0.000003695 3 6 0.000007158 0.000015912 0.000007209 4 8 -0.000003743 -0.000000775 -0.000005690 5 6 0.000008909 0.000009366 -0.000003152 6 16 -0.000005979 0.000003839 0.000000304 7 1 0.000000837 -0.000001352 -0.000001851 8 1 -0.000001699 0.000002606 -0.000001693 9 1 -0.000001207 -0.000001667 -0.000002097 10 1 0.000001272 -0.000003295 -0.000003117 11 7 -0.000000630 0.000000442 0.000011649 12 6 0.000008163 -0.000001082 -0.000000035 13 6 -0.000009076 -0.000007708 0.000014075 14 8 0.000007766 0.000000960 -0.000009859 15 6 0.000009030 -0.000015243 0.000018514 16 16 -0.000006310 0.000015122 0.000008587 17 1 -0.000000372 -0.000002910 -0.000000860 18 1 0.000003353 -0.000000255 0.000004903 19 1 0.000003636 0.000005296 0.000004672 20 1 -0.000001361 0.000003325 0.000000888 21 7 0.000001008 0.000000879 -0.000013532 22 6 0.000001670 0.000005752 -0.000000092 23 6 0.000003323 -0.000001566 -0.000002357 24 8 -0.000000767 0.000003376 0.000001258 25 6 -0.000003464 -0.000005850 -0.000008692 26 6 -0.000005921 -0.000005595 0.000003825 27 7 -0.000001648 0.000004772 -0.000007769 28 6 0.000007702 -0.000007170 -0.000008101 29 6 0.000005443 -0.000008998 0.000004500 30 7 -0.000013984 0.000013890 0.000018509 31 1 0.000003160 -0.000004348 -0.000007773 32 1 0.000000528 -0.000004870 -0.000002214 33 1 0.000000555 0.000000846 -0.000004570 34 1 -0.000001526 -0.000001164 -0.000004559 35 1 0.000001773 -0.000002048 -0.000004612 36 1 -0.000000135 -0.000000717 -0.000002144 37 1 0.000006902 0.000000188 0.000001768 38 7 -0.000005678 -0.000000726 0.000008169 39 6 -0.000007260 -0.000001671 -0.000004344 40 6 -0.000000010 0.000005805 0.000002635 41 8 -0.000006436 0.000008051 0.000000922 42 6 -0.000006160 0.000007784 0.000000812 43 6 -0.000000782 0.000003392 0.000005496 44 7 -0.000002885 -0.000000993 -0.000002110 45 6 -0.000007653 0.000004416 0.000004092 46 6 -0.000004284 0.000004434 0.000017016 47 7 -0.000000570 -0.000010137 -0.000001665 48 1 0.000004709 0.000001977 -0.000000053 49 1 -0.000005664 0.000003059 0.000007025 50 1 -0.000003254 0.000003631 0.000004170 51 1 -0.000001870 0.000006022 -0.000000975 52 1 -0.000004092 0.000004281 0.000003259 53 1 0.000000684 0.000001452 -0.000002291 54 1 0.000000879 0.000002113 0.000000687 55 30 0.000022933 -0.000011584 -0.000019124 56 6 -0.000000879 -0.000001470 -0.000003870 57 8 0.000000703 -0.000003591 -0.000006909 58 6 -0.000001810 -0.000000571 -0.000007677 59 1 -0.000000505 -0.000002875 -0.000007675 60 1 0.000000622 -0.000003928 -0.000003357 61 1 0.000000589 -0.000003870 -0.000007122 62 7 0.000005003 -0.000001366 -0.000002188 63 1 -0.000003841 0.000004337 -0.000004432 64 1 -0.000002547 0.000002368 0.000006438 65 6 -0.000007855 -0.000001097 0.000005025 66 8 0.000009793 -0.000007247 0.000001833 67 6 0.000008892 -0.000000838 0.000005117 68 1 0.000005397 -0.000001107 0.000004234 69 1 0.000001717 -0.000002472 0.000001076 70 1 0.000001991 -0.000001282 0.000006681 71 7 0.000013037 -0.000001782 0.000004723 72 1 0.000002112 -0.000001568 -0.000006253 73 1 0.000000763 -0.000007303 0.000000702 74 6 -0.000008488 0.000001554 0.000014258 75 8 0.000003647 -0.000006218 -0.000010211 76 6 0.000000375 -0.000004506 -0.000017947 77 1 -0.000000899 -0.000002371 -0.000004950 78 1 0.000000525 -0.000001585 -0.000005560 79 1 -0.000001332 -0.000000434 -0.000005054 80 7 -0.000001368 -0.000001019 -0.000006353 81 1 -0.000002415 0.000000115 -0.000004091 82 1 -0.000003923 0.000002288 -0.000003008 83 6 -0.000001768 -0.000000920 0.000003644 84 8 0.000001874 0.000007159 0.000002978 85 6 0.000004965 0.000009144 0.000006837 86 1 0.000003301 -0.000005641 0.000002918 87 1 0.000000174 -0.000001371 -0.000001642 88 1 -0.000004679 -0.000001138 0.000003007 89 7 0.000000105 0.000000366 0.000001166 90 1 -0.000004788 0.000006126 0.000003048 91 1 -0.000003729 0.000004350 0.000002064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022933 RMS 0.000006078 Leave Link 716 at Sun Jan 5 02:10:04 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 0.000057596 RMS 0.000005173 Search for a local minimum. Step number 117 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .51731D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 82 83 84 87 86 89 90 91 93 85 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 DE= -6.50D-08 DEPred=-5.39D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.33D-03 DXMaxT set to 1.69D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 1 1 -1 1 -1 ITU= 1 -1 0 0 0 -1 -1 0 0 0 0 0 1 1 1 1 -1 -1 1 1 ITU= 1 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 -1 Eigenvalues --- 0.00003 0.00027 0.00090 0.00156 0.00201 Eigenvalues --- 0.00275 0.00288 0.00343 0.00361 0.00438 Eigenvalues --- 0.00467 0.00504 0.00532 0.00613 0.00663 Eigenvalues --- 0.00712 0.00742 0.00844 0.00899 0.00954 Eigenvalues --- 0.01022 0.01039 0.01228 0.01322 0.01368 Eigenvalues --- 0.01410 0.01465 0.01469 0.01535 0.01611 Eigenvalues --- 0.01816 0.01911 0.02019 0.02077 0.02094 Eigenvalues --- 0.02131 0.02170 0.02187 0.02222 0.02272 Eigenvalues --- 0.02339 0.02368 0.02377 0.02469 0.02478 Eigenvalues --- 0.02488 0.02532 0.02573 0.02643 0.02895 Eigenvalues --- 0.02967 0.03167 0.03316 0.03441 0.03576 Eigenvalues --- 0.03623 0.03864 0.03899 0.04001 0.04084 Eigenvalues --- 0.04239 0.04326 0.04403 0.04534 0.04835 Eigenvalues --- 0.04948 0.05046 0.05123 0.05360 0.05407 Eigenvalues --- 0.05533 0.05554 0.05912 0.05962 0.06057 Eigenvalues --- 0.06217 0.06348 0.06481 0.06499 0.06686 Eigenvalues --- 0.06771 0.06917 0.06968 0.06980 0.07074 Eigenvalues --- 0.07563 0.07576 0.07578 0.07631 0.07872 Eigenvalues --- 0.08316 0.09377 0.09631 0.09690 0.09878 Eigenvalues --- 0.10634 0.10833 0.11297 0.11702 0.12272 Eigenvalues --- 0.12912 0.13333 0.13628 0.13852 0.14359 Eigenvalues --- 0.14873 0.14991 0.15289 0.15351 0.15613 Eigenvalues --- 0.15836 0.15864 0.15897 0.15920 0.15969 Eigenvalues --- 0.15977 0.15981 0.15988 0.15993 0.15998 Eigenvalues --- 0.16005 0.16007 0.16013 0.16016 0.16024 Eigenvalues --- 0.16034 0.16062 0.16072 0.16103 0.16166 Eigenvalues --- 0.16200 0.16222 0.16280 0.16369 0.16657 Eigenvalues --- 0.16785 0.17192 0.17668 0.17979 0.18180 Eigenvalues --- 0.18609 0.19474 0.20024 0.20098 0.21339 Eigenvalues --- 0.21612 0.22139 0.22211 0.22387 0.22682 Eigenvalues --- 0.22934 0.23144 0.23325 0.23571 0.23586 Eigenvalues --- 0.23920 0.24125 0.24571 0.24639 0.24916 Eigenvalues --- 0.25003 0.25078 0.25161 0.25256 0.25329 Eigenvalues --- 0.25430 0.25690 0.25803 0.26003 0.26148 Eigenvalues --- 0.26714 0.26844 0.27768 0.28209 0.29041 Eigenvalues --- 0.29219 0.29669 0.30001 0.30183 0.30437 Eigenvalues --- 0.31168 0.31557 0.31613 0.31664 0.31942 Eigenvalues --- 0.32087 0.32354 0.33449 0.33609 0.33903 Eigenvalues --- 0.34702 0.34757 0.34773 0.34807 0.34811 Eigenvalues --- 0.34813 0.34814 0.34817 0.34819 0.34829 Eigenvalues --- 0.34878 0.34928 0.35423 0.35778 0.35856 Eigenvalues --- 0.35930 0.35970 0.36028 0.36046 0.36084 Eigenvalues --- 0.36090 0.36104 0.36113 0.36134 0.36170 Eigenvalues --- 0.36211 0.36470 0.36506 0.36742 0.37764 Eigenvalues --- 0.39351 0.39820 0.42994 0.44151 0.44935 Eigenvalues --- 0.45889 0.45962 0.45974 0.45986 0.45997 Eigenvalues --- 0.46020 0.46257 0.47056 0.47249 0.48202 Eigenvalues --- 0.48449 0.50674 0.51197 0.51254 0.51418 Eigenvalues --- 0.51515 0.51856 0.52644 0.53223 0.54089 Eigenvalues --- 0.54642 0.55052 0.55331 0.56105 0.56383 Eigenvalues --- 0.57163 0.57976 0.58216 0.58772 0.63770 Eigenvalues --- 0.74504 0.91471 0.91773 0.92068 0.93624 Eigenvalues --- 0.96317 0.97533 0.98040 1.02304 1.47405 Eigenvalues --- 1.59552 3.23846 Eigenvalue 1 is 3.44D-05 Eigenvector: D188 D189 D187 D201 D204 1 -0.27283 -0.25677 -0.24783 0.18942 0.18925 D199 D202 D200 D203 D191 1 0.18924 0.18907 0.18439 0.18422 -0.16100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-9.97534971D-08. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.50D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4803966376D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.40D-08 Info= 0 Equed=N FErr= 7.16D-11 BErr= 8.35D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.18D-08 Info= 0 Equed=N FErr= 5.29D-11 BErr= 5.56D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 8.21D-08 Info= 0 Equed=N FErr= 9.46D-12 BErr= 1.00D-16 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.26D-07 Info= 0 Equed=N FErr= 3.42D-12 BErr= 5.44D-17 RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.93707 -0.65920 -0.03546 -0.28673 -0.39487 RFO-DIIS coefs: 0.64422 -0.20503 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00140773 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 7.35D-03 DCOld= 1.00D+10 DXMaxT= 1.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75625 0.00001 0.00001 -0.00001 0.00001 2.75626 R2 1.91154 0.00000 0.00000 -0.00000 0.00000 1.91154 R3 2.57584 0.00000 0.00000 0.00000 0.00001 2.57584 R4 2.89581 0.00002 0.00002 0.00001 0.00003 2.89583 R5 2.91644 -0.00000 0.00000 -0.00001 -0.00000 2.91644 R6 2.06356 -0.00000 0.00001 -0.00001 0.00000 2.06356 R7 2.35203 -0.00000 0.00001 -0.00001 0.00000 2.35203 R8 2.53058 0.00000 -0.00003 0.00001 -0.00002 2.53056 R9 3.49971 0.00000 -0.00005 0.00003 -0.00002 3.49968 R10 2.06684 0.00000 -0.00000 0.00001 0.00000 2.06685 R11 2.06562 -0.00000 0.00000 -0.00001 -0.00000 2.06562 R12 4.41968 -0.00000 -0.00012 0.00004 -0.00008 4.41960 R13 2.76212 -0.00001 -0.00013 0.00006 -0.00007 2.76205 R14 1.92251 0.00000 0.00000 0.00000 0.00001 1.92252 R15 2.57107 -0.00001 -0.00003 0.00000 -0.00003 2.57104 R16 2.91734 -0.00000 0.00003 -0.00001 0.00002 2.91736 R17 2.91395 -0.00001 0.00003 -0.00002 0.00001 2.91396 R18 2.06045 0.00000 0.00001 0.00000 0.00001 2.06046 R19 2.32704 -0.00001 -0.00002 -0.00000 -0.00002 2.32701 R20 2.56417 0.00001 0.00002 -0.00000 0.00002 2.56419 R21 3.49803 -0.00001 0.00006 -0.00004 0.00003 3.49806 R22 2.06902 0.00000 -0.00003 0.00002 -0.00001 2.06901 R23 2.06404 -0.00000 -0.00000 -0.00001 -0.00001 2.06403 R24 4.40885 0.00001 -0.00001 0.00005 0.00004 4.40889 R25 2.74916 0.00000 -0.00003 0.00002 -0.00001 2.74916 R26 1.91187 0.00000 -0.00000 0.00000 0.00000 1.91187 R27 2.58735 0.00001 -0.00000 0.00000 0.00000 2.58735 R28 2.91160 -0.00000 -0.00000 -0.00000 -0.00000 2.91160 R29 2.93607 -0.00001 -0.00000 -0.00001 -0.00001 2.93605 R30 2.06803 -0.00000 0.00000 -0.00000 0.00000 2.06803 R31 2.33772 0.00000 -0.00000 0.00001 0.00000 2.33772 R32 2.54029 0.00000 -0.00002 0.00001 -0.00001 2.54028 R33 2.82328 -0.00000 -0.00000 -0.00000 -0.00000 2.82327 R34 2.07347 -0.00000 0.00001 -0.00000 0.00000 2.07347 R35 2.06951 -0.00000 0.00000 -0.00000 -0.00000 2.06951 R36 2.61712 0.00000 -0.00001 0.00000 -0.00001 2.61711 R37 2.59209 -0.00000 -0.00000 0.00000 -0.00000 2.59209 R38 2.55229 -0.00001 0.00001 -0.00001 0.00000 2.55229 R39 1.91269 -0.00000 0.00001 -0.00001 -0.00000 1.91269 R40 2.61215 0.00001 -0.00001 0.00002 0.00000 2.61215 R41 2.04117 0.00000 -0.00000 0.00000 0.00000 2.04117 R42 2.50549 -0.00000 0.00001 -0.00001 -0.00000 2.50549 R43 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 R44 4.00442 -0.00000 -0.00012 0.00004 -0.00008 4.00435 R45 2.74382 0.00000 -0.00003 0.00003 0.00000 2.74382 R46 1.92923 0.00000 -0.00000 0.00000 0.00000 1.92923 R47 2.58787 0.00000 -0.00002 0.00001 -0.00000 2.58787 R48 2.91752 -0.00000 -0.00003 0.00001 -0.00002 2.91750 R49 2.93020 0.00000 -0.00001 0.00001 -0.00000 2.93020 R50 2.06928 0.00000 0.00001 -0.00000 0.00001 2.06928 R51 2.32818 0.00000 -0.00000 0.00000 -0.00000 2.32818 R52 2.55064 0.00000 -0.00000 -0.00000 -0.00000 2.55064 R53 2.82280 -0.00000 0.00000 0.00000 0.00001 2.82280 R54 2.07117 0.00000 0.00001 -0.00001 0.00000 2.07117 R55 2.06666 0.00000 -0.00001 0.00000 -0.00000 2.06665 R56 2.61826 -0.00000 0.00000 -0.00000 0.00000 2.61826 R57 2.59095 0.00000 0.00003 -0.00001 0.00002 2.59097 R58 2.55506 0.00000 -0.00000 0.00000 0.00000 2.55507 R59 1.91253 0.00000 0.00000 -0.00000 0.00000 1.91253 R60 2.61246 -0.00000 -0.00001 0.00001 -0.00001 2.61245 R61 2.03901 0.00000 0.00000 -0.00000 0.00000 2.03901 R62 2.50664 -0.00000 -0.00001 0.00000 -0.00001 2.50663 R63 2.04001 -0.00000 -0.00000 0.00000 -0.00000 2.04001 R64 4.01327 0.00001 0.00042 -0.00006 0.00036 4.01362 R65 2.32937 0.00000 -0.00001 0.00001 -0.00000 2.32937 R66 2.86995 -0.00000 -0.00000 -0.00001 -0.00001 2.86994 R67 2.06801 0.00000 0.00001 -0.00000 0.00001 2.06802 R68 2.06577 0.00000 0.00000 -0.00000 0.00000 2.06577 R69 2.06921 0.00000 -0.00001 0.00000 -0.00001 2.06920 R70 1.90888 0.00000 -0.00001 0.00001 -0.00000 1.90888 R71 1.91401 0.00000 0.00000 0.00000 0.00000 1.91402 R72 2.33246 -0.00001 0.00002 -0.00001 0.00001 2.33247 R73 2.87368 0.00000 -0.00002 0.00002 0.00000 2.87368 R74 2.06861 0.00000 -0.00000 -0.00000 -0.00000 2.06861 R75 2.06632 0.00000 -0.00000 0.00000 0.00000 2.06632 R76 2.06937 -0.00000 0.00000 0.00000 0.00000 2.06937 R77 1.92318 0.00001 0.00000 0.00000 0.00001 1.92318 R78 1.91174 0.00000 -0.00000 0.00000 -0.00000 1.91174 R79 2.32517 -0.00000 0.00000 -0.00000 0.00000 2.32518 R80 2.86501 -0.00000 -0.00001 -0.00000 -0.00001 2.86501 R81 2.06641 -0.00000 0.00001 -0.00000 0.00001 2.06642 R82 2.06566 0.00000 -0.00000 0.00000 -0.00000 2.06566 R83 2.07027 0.00000 -0.00001 0.00000 -0.00001 2.07026 R84 1.90995 0.00000 0.00000 0.00000 0.00000 1.90995 R85 1.91151 0.00000 0.00001 -0.00000 0.00000 1.91152 R86 2.32933 0.00000 0.00001 -0.00000 0.00000 2.32934 R87 2.86912 0.00000 -0.00000 0.00000 0.00000 2.86912 R88 2.07121 0.00000 0.00000 0.00000 0.00001 2.07122 R89 2.06370 0.00000 0.00001 -0.00001 0.00001 2.06371 R90 2.06756 -0.00000 -0.00000 -0.00001 -0.00001 2.06755 R91 1.90794 0.00000 -0.00000 0.00000 -0.00000 1.90794 R92 1.91020 -0.00000 -0.00000 0.00000 0.00000 1.91020 A1 2.04577 0.00000 -0.00002 0.00003 0.00001 2.04578 A2 2.14121 -0.00001 0.00004 -0.00004 0.00000 2.14121 A3 2.09431 0.00000 0.00000 0.00001 0.00001 2.09432 A4 1.86848 -0.00001 -0.00003 -0.00000 -0.00004 1.86844 A5 1.94030 -0.00000 0.00003 -0.00003 -0.00000 1.94030 A6 1.86297 0.00000 0.00004 -0.00003 0.00000 1.86298 A7 1.94754 0.00001 -0.00002 0.00005 0.00002 1.94756 A8 1.93637 -0.00000 0.00002 -0.00000 0.00001 1.93638 A9 1.90635 0.00000 -0.00002 0.00002 -0.00000 1.90634 A10 2.09615 0.00000 -0.00005 0.00002 -0.00004 2.09612 A11 2.04654 0.00001 0.00002 0.00002 0.00004 2.04658 A12 2.13999 -0.00001 0.00003 -0.00004 -0.00001 2.13999 A13 1.96291 0.00001 -0.00001 0.00003 0.00001 1.96293 A14 1.87096 0.00000 -0.00000 -0.00002 -0.00002 1.87094 A15 1.90433 -0.00001 -0.00004 0.00004 -0.00001 1.90432 A16 1.91262 -0.00000 0.00001 -0.00003 -0.00002 1.91260 A17 1.92695 -0.00000 0.00006 -0.00001 0.00005 1.92700 A18 1.88365 -0.00000 -0.00002 -0.00000 -0.00002 1.88362 A19 1.82408 -0.00002 0.00023 -0.00000 0.00023 1.82431 A20 2.04532 -0.00001 -0.00003 -0.00000 -0.00003 2.04529 A21 2.15011 0.00001 0.00005 -0.00001 0.00004 2.15015 A22 2.08758 -0.00000 -0.00002 0.00001 -0.00002 2.08757 A23 1.94656 0.00001 -0.00002 0.00004 0.00002 1.94659 A24 1.89974 -0.00001 0.00004 -0.00006 -0.00002 1.89972 A25 1.86253 0.00000 0.00003 -0.00001 0.00002 1.86255 A26 1.98640 -0.00000 -0.00009 0.00004 -0.00005 1.98636 A27 1.83997 -0.00000 0.00003 -0.00001 0.00003 1.83999 A28 1.92416 0.00001 0.00001 -0.00001 0.00000 1.92416 A29 2.11572 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0.00003 -0.00050 -1.42858 D162 1.67758 0.00000 -0.00056 0.00011 -0.00045 1.67713 D163 2.74048 0.00000 -0.00054 0.00005 -0.00049 2.73999 D164 -0.43705 0.00000 -0.00057 0.00013 -0.00044 -0.43749 D165 0.69837 0.00000 -0.00058 0.00007 -0.00051 0.69787 D166 -2.47915 0.00000 -0.00061 0.00015 -0.00046 -2.47961 D167 3.11575 -0.00000 -0.00005 0.00003 -0.00002 3.11573 D168 -0.03893 0.00000 0.00018 -0.00004 0.00014 -0.03879 D169 0.00233 -0.00000 -0.00003 -0.00003 -0.00006 0.00226 D170 3.13083 -0.00000 0.00020 -0.00011 0.00010 3.13093 D171 -3.11257 -0.00000 0.00004 -0.00006 -0.00002 -3.11259 D172 0.00344 0.00000 0.00007 -0.00003 0.00004 0.00349 D173 -0.00158 0.00000 0.00001 0.00001 0.00002 -0.00156 D174 3.11443 0.00000 0.00004 0.00004 0.00009 3.11452 D175 -0.00231 0.00000 0.00004 0.00004 0.00009 -0.00222 D176 3.13662 -0.00000 -0.00000 -0.00001 -0.00001 3.13661 D177 -3.13099 0.00000 -0.00019 0.00012 -0.00007 -3.13106 D178 0.00794 -0.00000 -0.00024 0.00006 -0.00017 0.00777 D179 0.00024 0.00000 0.00002 0.00001 0.00003 0.00027 D180 -3.10951 -0.00000 -0.00015 -0.00004 -0.00019 -3.10970 D181 -3.11760 -0.00000 -0.00002 -0.00002 -0.00003 -3.11763 D182 0.05583 -0.00000 -0.00019 -0.00007 -0.00025 0.05558 D183 0.00127 -0.00000 -0.00004 -0.00003 -0.00007 0.00120 D184 3.11035 -0.00000 0.00014 0.00002 0.00016 3.11051 D185 -3.13759 0.00000 0.00001 0.00002 0.00003 -3.13755 D186 -0.02851 0.00000 0.00019 0.00008 0.00027 -0.02825 D187 1.58052 0.00001 0.00116 -0.00003 0.00114 1.58166 D188 -2.36976 0.00000 0.00116 0.00011 0.00127 -2.36849 D189 -0.40840 -0.00001 0.00081 0.00001 0.00082 -0.40759 D190 -1.52245 0.00001 0.00095 -0.00009 0.00086 -1.52159 D191 0.81045 -0.00000 0.00095 0.00005 0.00100 0.81145 D192 2.77181 -0.00001 0.00060 -0.00005 0.00055 2.77235 D193 -2.18324 -0.00000 0.00086 0.00001 0.00087 -2.18238 D194 -0.05986 0.00000 0.00081 0.00002 0.00083 -0.05902 D195 2.06068 0.00000 0.00087 0.00001 0.00089 2.06157 D196 0.95698 -0.00000 0.00080 0.00018 0.00098 0.95796 D197 3.08037 0.00000 0.00075 0.00019 0.00095 3.08132 D198 -1.08227 0.00000 0.00082 0.00018 0.00100 -1.08127 D199 -2.16387 0.00000 -0.00042 -0.00001 -0.00043 -2.16430 D200 -0.04109 0.00000 -0.00043 0.00002 -0.00041 -0.04150 D201 2.08012 0.00000 -0.00041 -0.00002 -0.00043 2.07970 D202 0.98384 0.00000 -0.00039 -0.00002 -0.00041 0.98343 D203 3.10662 0.00000 -0.00040 0.00001 -0.00039 3.10623 D204 -1.05535 -0.00000 -0.00038 -0.00003 -0.00041 -1.05576 D205 -2.30758 0.00000 0.00080 0.00009 0.00089 -2.30670 D206 -0.18014 0.00000 0.00078 0.00012 0.00090 -0.17924 D207 1.93270 0.00000 0.00084 0.00009 0.00093 1.93363 D208 0.83478 -0.00000 0.00072 -0.00005 0.00067 0.83544 D209 2.96222 0.00000 0.00069 -0.00002 0.00067 2.96290 D210 -1.20812 -0.00000 0.00076 -0.00005 0.00071 -1.20741 D211 -1.90972 0.00000 0.00079 0.00024 0.00104 -1.90868 D212 0.20783 0.00000 0.00075 0.00020 0.00096 0.20879 D213 2.33715 0.00000 0.00076 0.00024 0.00101 2.33816 D214 1.20568 0.00001 0.00069 0.00026 0.00095 1.20663 D215 -2.95995 0.00000 0.00065 0.00022 0.00087 -2.95908 D216 -0.83064 0.00000 0.00066 0.00026 0.00092 -0.82972 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007351 0.001800 NO RMS Displacement 0.001408 0.001200 NO Predicted change in Energy=-4.706300D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 02:10:04 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.069738 4.834316 -0.720755 2 6 0 1.838007 4.985302 -1.487185 3 6 0 1.482428 6.475853 -1.477344 4 8 0 1.355777 7.080212 -0.396677 5 6 0 0.702226 4.126677 -0.891722 6 16 0 -0.820078 4.136873 -1.946339 7 1 0 3.149913 5.366686 0.135617 8 1 0 2.054375 4.642270 -2.501067 9 1 0 1.081197 3.104386 -0.804863 10 1 0 0.471405 4.486490 0.114297 11 7 0 -0.524733 8.971082 0.932669 12 6 0 -1.508830 8.023260 1.451801 13 6 0 -0.915287 7.150244 2.578239 14 8 0 -1.437474 7.104108 3.692485 15 6 0 -2.088082 7.212144 0.275230 16 16 0 -3.331927 5.931497 0.764444 17 1 0 0.198197 8.601506 0.319647 18 1 0 -2.293503 8.613800 1.925516 19 1 0 -2.560002 7.925349 -0.408421 20 1 0 -1.275996 6.726643 -0.270474 21 7 0 -2.736273 -3.386526 2.172500 22 6 0 -3.138826 -2.010990 1.922966 23 6 0 -3.963070 -1.853533 0.630781 24 8 0 -4.792704 -0.940561 0.538457 25 6 0 -1.869557 -1.115292 1.897603 26 6 0 -2.136623 0.342250 1.707025 27 7 0 -2.730622 1.149973 2.662400 28 6 0 -1.905687 1.172635 0.639966 29 6 0 -2.848863 2.397947 2.159664 30 7 0 -2.357967 2.446459 0.929000 31 1 0 -1.749528 -3.602643 2.229055 32 1 0 -3.806099 -1.684373 2.726511 33 1 0 -1.333889 -1.280987 2.840752 34 1 0 -1.209374 -1.449248 1.090162 35 1 0 -3.021381 0.866123 3.589403 36 1 0 -1.450650 0.937695 -0.311062 37 1 0 -3.278927 3.228579 2.698883 38 7 0 -7.355952 0.142194 -0.491892 39 6 0 -7.695139 0.280112 -1.896931 40 6 0 -8.470776 -0.916794 -2.487990 41 8 0 -8.736572 -0.951639 -3.690492 42 6 0 -6.441543 0.544594 -2.770369 43 6 0 -5.679353 1.770282 -2.385552 44 7 0 -6.011121 3.057025 -2.777845 45 6 0 -4.577771 1.923266 -1.583690 46 6 0 -5.129381 3.919092 -2.223315 47 7 0 -4.242625 3.261085 -1.488353 48 1 0 -6.487743 -0.334906 -0.245243 49 1 0 -8.375767 1.135135 -1.965808 50 1 0 -5.766269 -0.314914 -2.689714 51 1 0 -6.770385 0.592405 -3.812288 52 1 0 -6.776079 3.317705 -3.387082 53 1 0 -4.026866 1.158348 -1.058674 54 1 0 -5.160312 4.987659 -2.373607 55 30 0 -2.591130 4.063332 -0.420650 56 6 0 4.055465 3.962450 -1.075961 57 8 0 3.985506 3.260317 -2.086672 58 6 0 5.252777 3.912103 -0.143016 59 1 0 6.160967 4.098912 -0.724301 60 1 0 5.199659 4.633138 0.676912 61 1 0 5.332750 2.903906 0.276636 62 7 0 1.358380 7.084672 -2.663589 63 1 0 1.426170 6.577552 -3.534567 64 1 0 1.098742 8.063003 -2.700032 65 6 0 -0.552427 10.302107 1.213140 66 8 0 -1.399023 10.823619 1.944420 67 6 0 0.540772 11.125475 0.550215 68 1 0 1.097578 11.664115 1.323595 69 1 0 1.240159 10.527574 -0.040552 70 1 0 0.076491 11.874164 -0.100228 71 7 0 0.202024 6.449497 2.259210 72 1 0 0.690786 6.567848 1.374434 73 1 0 0.660178 5.926436 2.994012 74 6 0 -3.649572 -4.312204 2.601016 75 8 0 -4.849195 -4.044547 2.657782 76 6 0 -3.091105 -5.665635 2.994567 77 1 0 -3.689117 -6.448584 2.520098 78 1 0 -2.041279 -5.797906 2.720274 79 1 0 -3.188310 -5.786319 4.079088 80 7 0 -3.676364 -2.704456 -0.369601 81 1 0 -3.052898 -3.487047 -0.226926 82 1 0 -4.195623 -2.651170 -1.236046 83 6 0 -7.988656 0.880529 0.472427 84 8 0 -8.955791 1.604474 0.227612 85 6 0 -7.439080 0.719978 1.878608 86 1 0 -8.166245 0.165616 2.482945 87 1 0 -6.481114 0.196252 1.903573 88 1 0 -7.329601 1.711550 2.327893 89 7 0 -8.832540 -1.878901 -1.613187 90 1 0 -8.597187 -1.809765 -0.633802 91 1 0 -9.364799 -2.673820 -1.939669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679124 0.0273310 0.0239953 Leave Link 202 at Sun Jan 5 02:10:04 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. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7587.3716027513 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6781 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.23D-10 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 430 GePol: Fraction of low-weight points (<1% of avg) = 6.34% GePol: Cavity surface area = 864.430 Ang**2 GePol: Cavity volume = 974.268 Ang**3 Leave Link 301 at Sun Jan 5 02:10:04 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 27102 LenP2D= 83143. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 792 789 791 791 792 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 02:10:05 2025, MaxMem= 4026531840 cpu: 21.7 elap: 1.0 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 02:10:05 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000136 -0.000313 -0.000238 Rot= 1.000000 -0.000007 -0.000000 0.000006 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 02:10:06 2025, MaxMem= 4026531840 cpu: 13.7 elap: 0.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137945883. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 5.18D-15 for 6173 542. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 1972. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-12 for 6766 6764. E= -3298.68968269751 DIIS: error= 3.05D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68968269751 IErMin= 1 ErrMin= 3.05D-05 ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-06 BMatP= 2.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.758 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=1.76D-04 OVMax= 3.79D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 E= -3298.68968752083 Delta-E= -0.000004823323 Rises=F Damp=F DIIS: error= 4.41D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3298.68968752083 IErMin= 2 ErrMin= 4.41D-06 ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-08 BMatP= 2.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-01 0.107D+01 Coeff: -0.698D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.96D-07 MaxDP=2.53D-05 DE=-4.82D-06 OVMax= 5.60D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.02D-07 CP: 1.00D+00 1.09D+00 E= -3298.68968756457 Delta-E= -0.000000043732 Rises=F Damp=F DIIS: error= 3.67D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3298.68968756457 IErMin= 3 ErrMin= 3.67D-06 ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-08 BMatP= 3.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-01 0.558D+00 0.483D+00 Coeff: -0.408D-01 0.558D+00 0.483D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=1.76D-05 DE=-4.37D-08 OVMax= 2.57D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 1.10D+00 6.32D-01 E= -3298.68968757940 Delta-E= -0.000000014837 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3298.68968757940 IErMin= 4 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 2.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.128D+00 0.308D+00 0.574D+00 Coeff: -0.107D-01 0.128D+00 0.308D+00 0.574D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.93D-08 MaxDP=6.02D-06 DE=-1.48D-08 OVMax= 1.01D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.26D-08 CP: 1.00D+00 1.10D+00 7.14D-01 7.21D-01 E= -3298.68968758290 Delta-E= -0.000000003494 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3298.68968758290 IErMin= 5 ErrMin= 3.23D-07 ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 4.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-02 0.181D-01 0.114D+00 0.278D+00 0.592D+00 Coeff: -0.207D-02 0.181D-01 0.114D+00 0.278D+00 0.592D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=2.14D-06 DE=-3.49D-09 OVMax= 2.37D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.10D+00 7.29D-01 7.63D-01 7.33D-01 E= -3298.68968758313 Delta-E= -0.000000000231 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3298.68968758313 IErMin= 6 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-11 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-03-0.104D-01 0.169D-01 0.697D-01 0.340D+00 0.584D+00 Coeff: 0.465D-03-0.104D-01 0.169D-01 0.697D-01 0.340D+00 0.584D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.44D-09 MaxDP=7.14D-07 DE=-2.31D-10 OVMax= 1.04D-06 Error on total polarization charges = 0.01320 SCF Done: E(RB3LYP) = -3298.68968758 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0283 KE= 3.207783567039D+03 PE=-2.294341549735D+04 EE= 8.849570639980D+03 Leave Link 502 at Sun Jan 5 02:10:58 2025, MaxMem= 4026531840 cpu: 1150.1 elap: 52.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 02:10:58 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= 42778 NPrTT= 267116 LenC2= 27102 LenP2D= 83143. LDataN: DoStor=T MaxTD1= 6 Len= 172 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 308 Leave Link 701 at Sun Jan 5 02:11:01 2025, MaxMem= 4026531840 cpu: 70.8 elap: 3.0 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 02:11:01 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun Jan 5 02:11:14 2025, MaxMem= 4026531840 cpu: 305.0 elap: 12.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.91124938D+00-8.91132033D+00-7.08649352D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000009568 0.000013224 0.000001968 2 6 -0.000012235 -0.000015801 -0.000007033 3 6 0.000008189 0.000004542 0.000014479 4 8 -0.000000512 0.000002393 -0.000008251 5 6 0.000013178 0.000005898 0.000002881 6 16 -0.000008900 0.000007110 -0.000003392 7 1 -0.000000333 -0.000002094 -0.000001645 8 1 -0.000002747 0.000003076 -0.000003255 9 1 -0.000001480 -0.000000877 -0.000003264 10 1 -0.000002344 -0.000003070 -0.000004295 11 7 0.000013218 -0.000001115 -0.000005664 12 6 -0.000009752 -0.000015604 0.000010300 13 6 0.000011528 -0.000003003 -0.000002545 14 8 -0.000003758 -0.000001580 0.000002036 15 6 0.000000823 -0.000015618 0.000019306 16 16 0.000002887 0.000018385 0.000011115 17 1 0.000002552 -0.000002192 0.000006403 18 1 0.000003857 -0.000002653 0.000006564 19 1 0.000003706 0.000007400 0.000001772 20 1 0.000000167 0.000002626 -0.000001321 21 7 0.000002835 -0.000001501 -0.000005498 22 6 0.000000715 0.000005103 -0.000004228 23 6 0.000002479 0.000003526 0.000000073 24 8 -0.000000777 0.000003324 0.000000916 25 6 -0.000005399 -0.000006158 -0.000002659 26 6 0.000000505 -0.000003714 -0.000001281 27 7 -0.000001590 0.000003986 -0.000000219 28 6 0.000002264 -0.000004508 -0.000009127 29 6 0.000001579 -0.000013972 -0.000000411 30 7 -0.000004686 0.000014981 0.000017530 31 1 0.000002144 -0.000004919 -0.000005372 32 1 0.000000733 -0.000002967 -0.000003408 33 1 0.000000534 0.000001242 -0.000004857 34 1 -0.000001592 -0.000001189 -0.000004537 35 1 0.000003565 -0.000000649 -0.000004219 36 1 -0.000000807 -0.000001580 -0.000002483 37 1 0.000005073 -0.000001129 0.000001731 38 7 -0.000004855 -0.000001445 0.000005614 39 6 -0.000003853 0.000007737 -0.000004680 40 6 -0.000005093 0.000004114 0.000004152 41 8 -0.000004134 0.000005909 -0.000000640 42 6 -0.000002689 0.000004294 0.000001166 43 6 0.000000804 0.000006612 0.000002512 44 7 -0.000006138 -0.000000975 0.000008348 45 6 -0.000009256 0.000000993 -0.000000174 46 6 -0.000001999 0.000005014 0.000004904 47 7 0.000009448 -0.000003706 0.000007797 48 1 0.000002344 0.000001579 0.000001162 49 1 -0.000004115 0.000001406 0.000008706 50 1 -0.000003498 0.000003845 0.000002991 51 1 -0.000001447 0.000005939 -0.000000735 52 1 -0.000003214 0.000003775 0.000002752 53 1 -0.000000529 0.000000995 -0.000001882 54 1 0.000000391 0.000002682 0.000002223 55 30 0.000008932 -0.000014671 -0.000019469 56 6 -0.000014813 -0.000016744 0.000011988 57 8 0.000002723 0.000002994 -0.000015287 58 6 0.000005258 0.000005916 -0.000010389 59 1 0.000000281 -0.000003196 -0.000005923 60 1 -0.000000457 -0.000003410 -0.000004238 61 1 -0.000001738 -0.000003895 -0.000008123 62 7 0.000001080 0.000000809 -0.000009192 63 1 -0.000001950 0.000003161 -0.000005383 64 1 -0.000002567 0.000000821 0.000006739 65 6 -0.000012401 0.000012500 0.000009492 66 8 0.000012657 -0.000010564 -0.000000167 67 6 0.000010251 -0.000000137 0.000005769 68 1 0.000005534 -0.000001667 0.000003690 69 1 0.000001443 -0.000002494 0.000001896 70 1 0.000001198 -0.000001263 0.000006855 71 7 0.000002065 -0.000000859 0.000006594 72 1 0.000002488 -0.000002105 -0.000002725 73 1 0.000001789 -0.000004344 0.000002254 74 6 -0.000011247 -0.000007337 -0.000010985 75 8 0.000004898 -0.000000335 -0.000000353 76 6 0.000001130 -0.000004579 -0.000011219 77 1 -0.000000654 0.000000151 -0.000005432 78 1 0.000000480 0.000000020 -0.000005580 79 1 0.000000321 -0.000002436 -0.000003761 80 7 -0.000002043 -0.000003871 -0.000007622 81 1 -0.000003540 -0.000000566 -0.000004992 82 1 -0.000001609 0.000001764 -0.000003326 83 6 -0.000008898 -0.000000356 0.000006489 84 8 0.000005999 0.000005646 0.000001747 85 6 0.000008067 0.000010611 0.000007133 86 1 0.000002158 -0.000005291 0.000002512 87 1 -0.000002025 -0.000001256 -0.000000574 88 1 -0.000004227 -0.000001639 0.000002805 89 7 -0.000000822 -0.000000061 0.000001325 90 1 -0.000002052 0.000003954 0.000002777 91 1 -0.000005060 0.000005042 0.000002351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019469 RMS 0.000006131 Leave Link 716 at Sun Jan 5 02:11:14 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 0.000024939 RMS 0.000004458 Search for a local minimum. Step number 118 out of a maximum of 476 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44579D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 82 83 84 87 86 89 90 91 93 85 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 DE= -5.85D-08 DEPred=-4.71D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 5.52D-03 DXMaxT set to 1.69D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 1 1 -1 1 ITU= -1 1 -1 0 0 0 -1 -1 0 0 0 0 0 1 1 1 1 -1 -1 1 ITU= 1 1 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 0 -1 -1 1 -1 1 1 -1 1 0 1 1 1 0 0 -1 Eigenvalues --- 0.00004 0.00019 0.00109 0.00136 0.00199 Eigenvalues --- 0.00272 0.00285 0.00331 0.00361 0.00437 Eigenvalues --- 0.00462 0.00505 0.00550 0.00611 0.00656 Eigenvalues --- 0.00716 0.00740 0.00831 0.00898 0.00942 Eigenvalues --- 0.01026 0.01040 0.01192 0.01298 0.01363 Eigenvalues --- 0.01413 0.01457 0.01516 0.01579 0.01642 Eigenvalues --- 0.01795 0.01918 0.02021 0.02079 0.02102 Eigenvalues --- 0.02132 0.02161 0.02196 0.02251 0.02284 Eigenvalues --- 0.02357 0.02367 0.02372 0.02449 0.02478 Eigenvalues --- 0.02491 0.02511 0.02600 0.02700 0.02877 Eigenvalues --- 0.03012 0.03165 0.03327 0.03438 0.03583 Eigenvalues --- 0.03635 0.03869 0.03901 0.04007 0.04081 Eigenvalues --- 0.04204 0.04354 0.04402 0.04505 0.04851 Eigenvalues --- 0.04941 0.05037 0.05117 0.05351 0.05409 Eigenvalues --- 0.05532 0.05544 0.05841 0.05960 0.06089 Eigenvalues --- 0.06227 0.06316 0.06467 0.06504 0.06688 Eigenvalues --- 0.06746 0.06912 0.06969 0.06982 0.07061 Eigenvalues --- 0.07560 0.07571 0.07581 0.07630 0.07839 Eigenvalues --- 0.08289 0.09301 0.09634 0.09664 0.09892 Eigenvalues --- 0.10580 0.10873 0.11237 0.11622 0.12221 Eigenvalues --- 0.12888 0.13283 0.13618 0.13847 0.14360 Eigenvalues --- 0.14887 0.14934 0.15271 0.15390 0.15611 Eigenvalues --- 0.15834 0.15855 0.15901 0.15917 0.15968 Eigenvalues --- 0.15975 0.15981 0.15986 0.15993 0.16000 Eigenvalues --- 0.16006 0.16007 0.16011 0.16014 0.16029 Eigenvalues --- 0.16040 0.16067 0.16073 0.16106 0.16171 Eigenvalues --- 0.16190 0.16222 0.16285 0.16367 0.16542 Eigenvalues --- 0.16749 0.17189 0.17694 0.17955 0.18192 Eigenvalues --- 0.18592 0.19468 0.20027 0.20189 0.21489 Eigenvalues --- 0.21553 0.22135 0.22272 0.22390 0.22540 Eigenvalues --- 0.22938 0.23170 0.23375 0.23582 0.23758 Eigenvalues --- 0.23955 0.24171 0.24571 0.24660 0.24955 Eigenvalues --- 0.25024 0.25071 0.25155 0.25294 0.25326 Eigenvalues --- 0.25438 0.25697 0.25780 0.25989 0.26107 Eigenvalues --- 0.26575 0.26693 0.27824 0.28431 0.29111 Eigenvalues --- 0.29310 0.29697 0.29816 0.30168 0.30394 Eigenvalues --- 0.31194 0.31559 0.31595 0.31625 0.31948 Eigenvalues --- 0.32166 0.32316 0.33492 0.33584 0.33916 Eigenvalues --- 0.34687 0.34746 0.34779 0.34806 0.34811 Eigenvalues --- 0.34812 0.34814 0.34817 0.34818 0.34829 Eigenvalues --- 0.34858 0.34944 0.35554 0.35805 0.35864 Eigenvalues --- 0.35932 0.35981 0.36028 0.36049 0.36067 Eigenvalues --- 0.36085 0.36101 0.36113 0.36134 0.36155 Eigenvalues --- 0.36233 0.36464 0.36577 0.36709 0.37798 Eigenvalues --- 0.39676 0.39988 0.43114 0.44393 0.44941 Eigenvalues --- 0.45795 0.45961 0.45974 0.45987 0.45997 Eigenvalues --- 0.46014 0.46258 0.46636 0.47320 0.48267 Eigenvalues --- 0.48512 0.50659 0.51154 0.51256 0.51408 Eigenvalues --- 0.51511 0.51734 0.52279 0.53218 0.54101 Eigenvalues --- 0.54526 0.55077 0.55502 0.56145 0.56383 Eigenvalues --- 0.56842 0.58071 0.58320 0.58917 0.63491 Eigenvalues --- 0.75067 0.91473 0.91825 0.91931 0.93600 Eigenvalues --- 0.96483 0.97541 0.98379 1.02281 1.47657 Eigenvalues --- 1.63752 3.27359 Eigenvalue 1 is 4.33D-05 Eigenvector: D188 D189 D187 D214 D216 1 -0.23122 -0.21801 -0.20022 -0.18784 -0.18190 D215 D211 D213 D212 D198 1 -0.17746 -0.17045 -0.16451 -0.16008 0.14319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.70149959D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -5.85D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1521076829D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.72D-08 Info= 0 Equed=N FErr= 5.98D-11 BErr= 7.23D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.00D-08 Info= 0 Equed=N FErr= 4.36D-11 BErr= 5.17D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.25D-08 Info= 0 Equed=N FErr= 3.38D-11 BErr= 7.35D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 4.59D-08 Info= 0 Equed=N FErr= 1.84D-11 BErr= 5.51D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 5.56D-08 Info= 0 Equed=N FErr= 1.48D-11 BErr= 4.65D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.43D-07 Info= 0 Equed=N FErr= 1.09D-11 BErr= 6.37D-17 RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45155 1.72931 -0.50669 -1.39976 0.72559 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042579 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 1.72D-03 DCOld= 1.00D+10 DXMaxT= 1.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75626 0.00000 -0.00001 0.00003 0.00002 2.75628 R2 1.91154 0.00000 0.00000 0.00000 0.00000 1.91154 R3 2.57584 -0.00000 0.00000 -0.00001 -0.00000 2.57584 R4 2.89583 0.00001 0.00001 -0.00000 0.00001 2.89584 R5 2.91644 -0.00000 0.00001 -0.00002 -0.00001 2.91642 R6 2.06356 0.00000 0.00001 -0.00000 0.00000 2.06356 R7 2.35203 -0.00001 0.00000 -0.00000 -0.00000 2.35203 R8 2.53056 0.00001 -0.00001 -0.00001 -0.00001 2.53055 R9 3.49968 0.00000 -0.00006 0.00008 0.00002 3.49970 R10 2.06685 0.00000 -0.00000 0.00001 0.00000 2.06685 R11 2.06562 -0.00000 0.00001 -0.00001 -0.00001 2.06561 R12 4.41960 0.00000 -0.00015 0.00015 0.00001 4.41961 R13 2.76205 0.00001 -0.00005 0.00003 -0.00002 2.76203 R14 1.92252 -0.00000 -0.00001 0.00001 0.00001 1.92253 R15 2.57104 0.00000 -0.00000 -0.00001 -0.00001 2.57102 R16 2.91736 -0.00000 0.00003 -0.00004 -0.00001 2.91734 R17 2.91396 -0.00001 0.00001 -0.00001 0.00000 2.91396 R18 2.06046 -0.00000 0.00001 -0.00001 -0.00000 2.06046 R19 2.32701 0.00000 -0.00000 -0.00001 -0.00001 2.32700 R20 2.56419 -0.00000 0.00001 -0.00001 0.00000 2.56419 R21 3.49806 -0.00002 0.00007 -0.00008 -0.00002 3.49804 R22 2.06901 0.00001 -0.00002 0.00002 0.00000 2.06901 R23 2.06403 0.00000 0.00000 -0.00001 -0.00000 2.06403 R24 4.40889 0.00001 0.00005 -0.00005 -0.00000 4.40889 R25 2.74916 0.00000 -0.00001 0.00001 -0.00000 2.74915 R26 1.91187 0.00000 -0.00000 0.00001 0.00000 1.91187 R27 2.58735 0.00000 -0.00000 0.00000 -0.00000 2.58735 R28 2.91160 -0.00000 -0.00000 0.00000 -0.00000 2.91159 R29 2.93605 -0.00001 0.00001 -0.00002 -0.00001 2.93604 R30 2.06803 -0.00000 0.00001 -0.00001 -0.00000 2.06803 R31 2.33772 0.00000 0.00000 -0.00000 -0.00000 2.33772 R32 2.54028 0.00001 -0.00001 0.00001 -0.00000 2.54028 R33 2.82327 -0.00000 0.00001 -0.00001 -0.00000 2.82327 R34 2.07347 -0.00000 0.00000 -0.00001 -0.00000 2.07347 R35 2.06951 -0.00000 0.00000 -0.00000 -0.00000 2.06951 R36 2.61711 0.00000 -0.00001 0.00002 0.00001 2.61712 R37 2.59209 -0.00000 0.00000 -0.00000 -0.00000 2.59208 R38 2.55229 -0.00001 0.00001 -0.00000 0.00000 2.55229 R39 1.91269 -0.00000 0.00000 -0.00000 -0.00000 1.91269 R40 2.61215 0.00001 -0.00001 0.00001 0.00000 2.61215 R41 2.04117 0.00000 -0.00000 0.00000 0.00000 2.04117 R42 2.50549 -0.00000 0.00000 -0.00001 -0.00000 2.50548 R43 2.04026 -0.00000 -0.00000 0.00000 0.00000 2.04026 R44 4.00435 -0.00000 -0.00014 0.00017 0.00003 4.00437 R45 2.74382 0.00000 -0.00000 -0.00000 -0.00001 2.74381 R46 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 R47 2.58787 0.00000 -0.00001 0.00000 -0.00001 2.58786 R48 2.91750 0.00000 -0.00002 0.00003 0.00000 2.91750 R49 2.93020 0.00001 0.00002 -0.00002 -0.00001 2.93020 R50 2.06928 -0.00000 0.00000 -0.00000 0.00000 2.06928 R51 2.32818 0.00000 -0.00000 0.00000 0.00000 2.32818 R52 2.55064 0.00000 -0.00000 0.00000 -0.00000 2.55064 R53 2.82280 -0.00000 0.00001 -0.00001 -0.00000 2.82280 R54 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07118 R55 2.06665 0.00000 0.00000 -0.00001 -0.00000 2.06665 R56 2.61826 -0.00000 0.00001 -0.00001 -0.00000 2.61826 R57 2.59097 -0.00000 0.00000 0.00001 0.00001 2.59098 R58 2.55507 0.00000 0.00001 -0.00001 -0.00000 2.55506 R59 1.91253 0.00000 -0.00000 0.00001 0.00000 1.91254 R60 2.61245 0.00000 -0.00001 0.00001 -0.00000 2.61245 R61 2.03901 -0.00000 0.00000 0.00000 0.00000 2.03901 R62 2.50663 0.00000 -0.00001 0.00001 -0.00000 2.50663 R63 2.04001 -0.00000 -0.00000 -0.00000 -0.00000 2.04001 R64 4.01362 -0.00000 0.00025 -0.00021 0.00005 4.01367 R65 2.32937 0.00001 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0.00928 0.00000 -0.00004 0.00001 -0.00003 0.00925 D109 -3.12051 0.00000 -0.00010 0.00009 -0.00001 -3.12051 D110 3.11592 -0.00000 0.00014 -0.00012 0.00002 3.11594 D111 -0.02107 0.00000 0.00012 -0.00010 0.00002 -0.02105 D112 -0.01081 -0.00000 0.00004 -0.00005 -0.00001 -0.01082 D113 3.13539 0.00000 0.00002 -0.00003 -0.00001 3.13538 D114 -0.00447 0.00000 0.00002 0.00003 0.00006 -0.00441 D115 -3.13988 -0.00000 -0.00000 0.00004 0.00004 -3.13985 D116 3.12549 0.00000 0.00009 -0.00005 0.00004 3.12553 D117 -0.00993 -0.00000 0.00007 -0.00005 0.00002 -0.00991 D118 0.00837 0.00000 -0.00002 0.00007 0.00004 0.00841 D119 -2.93911 0.00000 0.00022 -0.00022 0.00000 -2.93911 D120 -3.13744 -0.00000 -0.00000 0.00005 0.00004 -3.13740 D121 0.19827 0.00000 0.00024 -0.00024 -0.00000 0.19827 D122 -0.00231 -0.00000 0.00000 -0.00006 -0.00006 -0.00237 D123 2.95006 -0.00001 -0.00023 0.00021 -0.00003 2.95003 D124 3.13299 -0.00000 0.00002 -0.00007 -0.00004 3.13295 D125 -0.19783 -0.00001 -0.00021 0.00020 -0.00001 -0.19784 D126 -0.69473 -0.00000 -0.00006 -0.00002 -0.00008 -0.69481 D127 -3.11028 -0.00000 -0.00027 0.00012 -0.00015 -3.11043 D128 1.22198 -0.00000 -0.00005 -0.00002 -0.00007 1.22191 D129 2.67576 0.00000 0.00022 -0.00035 -0.00013 2.67563 D130 0.26021 0.00000 0.00001 -0.00021 -0.00020 0.26001 D131 -1.69072 0.00000 0.00024 -0.00035 -0.00011 -1.69084 D132 1.52070 0.00000 -0.00005 0.00020 0.00015 1.52085 D133 -0.65016 0.00000 -0.00006 0.00023 0.00016 -0.65000 D134 -2.73529 -0.00000 -0.00006 0.00024 0.00018 -2.73511 D135 -1.88398 0.00000 0.00007 0.00008 0.00015 -1.88382 D136 2.22834 0.00000 0.00006 0.00011 0.00017 2.22851 D137 0.14322 -0.00000 0.00006 0.00012 0.00018 0.14340 D138 0.12052 -0.00000 -0.00002 0.00004 0.00002 0.12054 D139 -3.04754 -0.00000 -0.00004 -0.00001 -0.00004 -3.04758 D140 2.99937 -0.00000 0.00010 -0.00008 0.00002 2.99939 D141 -0.16868 -0.00000 0.00009 -0.00013 -0.00004 -0.16873 D142 -3.05898 -0.00000 -0.00018 0.00011 -0.00007 -3.05905 D143 0.09349 -0.00000 -0.00021 0.00012 -0.00009 0.09340 D144 -0.86024 0.00000 -0.00016 0.00007 -0.00009 -0.86033 D145 2.29224 0.00000 -0.00019 0.00008 -0.00011 2.29213 D146 1.19026 0.00000 -0.00021 0.00012 -0.00009 1.19017 D147 -1.94045 0.00000 -0.00024 0.00014 -0.00010 -1.94056 D148 -1.02184 0.00000 -0.00017 0.00012 -0.00005 -1.02189 D149 1.08530 0.00000 -0.00015 0.00011 -0.00004 1.08525 D150 3.09906 0.00000 -0.00017 0.00013 -0.00004 3.09902 D151 3.03654 0.00000 -0.00020 0.00014 -0.00006 3.03648 D152 -1.13951 0.00000 -0.00018 0.00013 -0.00004 -1.13955 D153 0.87426 0.00000 -0.00019 0.00015 -0.00004 0.87422 D154 1.02976 0.00000 -0.00014 0.00007 -0.00007 1.02970 D155 3.13690 0.00000 -0.00012 0.00006 -0.00006 3.13684 D156 -1.13252 0.00000 -0.00013 0.00008 -0.00005 -1.13257 D157 -0.00728 0.00000 0.00006 0.00013 0.00019 -0.00710 D158 3.11223 -0.00000 0.00010 -0.00018 -0.00008 3.11215 D159 -3.13758 0.00000 0.00003 0.00014 0.00017 -3.13741 D160 -0.01807 -0.00000 0.00007 -0.00017 -0.00010 -0.01817 D161 -1.42858 0.00001 -0.00002 -0.00015 -0.00017 -1.42875 D162 1.67713 0.00001 -0.00005 -0.00008 -0.00013 1.67700 D163 2.73999 0.00000 -0.00004 -0.00013 -0.00016 2.73982 D164 -0.43749 0.00000 -0.00007 -0.00005 -0.00012 -0.43761 D165 0.69787 0.00001 -0.00002 -0.00016 -0.00018 0.69769 D166 -2.47961 0.00001 -0.00005 -0.00009 -0.00014 -2.47974 D167 3.11573 -0.00000 0.00002 -0.00006 -0.00004 3.11569 D168 -0.03879 -0.00000 0.00012 -0.00008 0.00003 -0.03875 D169 0.00226 -0.00000 0.00005 -0.00012 -0.00007 0.00219 D170 3.13093 -0.00000 0.00014 -0.00014 0.00000 3.13093 D171 -3.11259 0.00000 0.00009 -0.00012 -0.00003 -3.11262 D172 0.00349 0.00000 -0.00002 0.00004 0.00002 0.00351 D173 -0.00156 0.00000 0.00006 -0.00006 -0.00000 -0.00156 D174 3.11452 0.00000 -0.00004 0.00010 0.00005 3.11457 D175 -0.00222 0.00000 -0.00014 0.00027 0.00013 -0.00210 D176 3.13661 -0.00000 -0.00003 0.00004 0.00002 3.13663 D177 -3.13106 0.00000 -0.00024 0.00029 0.00005 -3.13101 D178 0.00777 -0.00000 -0.00012 0.00007 -0.00006 0.00771 D179 0.00027 0.00000 -0.00015 0.00022 0.00007 0.00035 D180 -3.10970 -0.00000 -0.00019 0.00010 -0.00009 -3.10979 D181 -3.11763 -0.00000 -0.00005 0.00007 0.00002 -3.11761 D182 0.05558 -0.00000 -0.00009 -0.00005 -0.00014 0.05544 D183 0.00120 -0.00000 0.00018 -0.00030 -0.00012 0.00108 D184 3.11051 0.00000 0.00022 -0.00017 0.00005 3.11056 D185 -3.13755 0.00000 0.00006 -0.00007 -0.00001 -3.13757 D186 -0.02825 0.00000 0.00010 0.00006 0.00016 -0.02809 D187 1.58166 0.00001 0.00029 0.00004 0.00033 1.58199 D188 -2.36849 0.00001 0.00007 0.00037 0.00044 -2.36804 D189 -0.40759 -0.00000 0.00008 0.00017 0.00025 -0.40734 D190 -1.52159 0.00001 0.00024 -0.00011 0.00013 -1.52146 D191 0.81145 0.00001 0.00002 0.00022 0.00024 0.81169 D192 2.77235 -0.00000 0.00003 0.00001 0.00005 2.77240 D193 -2.18238 0.00000 0.00054 -0.00043 0.00011 -2.18227 D194 -0.05902 0.00000 0.00050 -0.00039 0.00011 -0.05891 D195 2.06157 0.00000 0.00054 -0.00042 0.00012 2.06169 D196 0.95796 -0.00000 0.00035 -0.00023 0.00012 0.95809 D197 3.08132 -0.00000 0.00032 -0.00019 0.00013 3.08145 D198 -1.08127 -0.00000 0.00036 -0.00023 0.00013 -1.08114 D199 -2.16430 0.00000 0.00004 -0.00019 -0.00015 -2.16445 D200 -0.04150 0.00000 0.00002 -0.00016 -0.00014 -0.04164 D201 2.07970 0.00000 0.00005 -0.00021 -0.00015 2.07954 D202 0.98343 -0.00000 -0.00012 0.00007 -0.00005 0.98338 D203 3.10623 0.00000 -0.00014 0.00010 -0.00004 3.10619 D204 -1.05576 -0.00000 -0.00011 0.00005 -0.00006 -1.05581 D205 -2.30670 -0.00000 0.00024 -0.00006 0.00019 -2.30651 D206 -0.17924 0.00000 0.00021 0.00001 0.00022 -0.17902 D207 1.93363 -0.00000 0.00025 -0.00004 0.00021 1.93384 D208 0.83544 0.00000 0.00037 -0.00032 0.00005 0.83549 D209 2.96290 0.00000 0.00033 -0.00025 0.00008 2.96298 D210 -1.20741 0.00000 0.00038 -0.00030 0.00007 -1.20734 D211 -1.90868 0.00000 0.00005 0.00038 0.00044 -1.90824 D212 0.20879 -0.00000 0.00005 0.00035 0.00040 0.20919 D213 2.33816 0.00000 0.00004 0.00038 0.00042 2.33858 D214 1.20663 0.00000 0.00004 0.00034 0.00037 1.20701 D215 -2.95908 0.00000 0.00004 0.00030 0.00034 -2.95874 D216 -0.82972 0.00000 0.00003 0.00033 0.00036 -0.82935 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001721 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-5.737628D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4586 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0115 -DE/DX = 0.0 ! ! R3 R(1,56) 1.3631 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5324 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5433 -DE/DX = 0.0 ! ! R6 R(2,8) 1.092 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2446 -DE/DX = 0.0 ! ! R8 R(3,62) 1.3391 -DE/DX = 0.0 ! ! R9 R(5,6) 1.852 -DE/DX = 0.0 ! ! R10 R(5,9) 1.0937 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0931 -DE/DX = 0.0 ! ! R12 R(6,55) 2.3388 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4616 -DE/DX = 0.0 ! ! R14 R(11,17) 1.0174 -DE/DX = 0.0 ! ! R15 R(11,65) 1.3605 -DE/DX = 0.0 ! ! R16 R(12,13) 1.5438 -DE/DX = 0.0 ! ! R17 R(12,15) 1.542 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0903 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2314 -DE/DX = 0.0 ! ! R20 R(13,71) 1.3569 -DE/DX = 0.0 ! ! R21 R(15,16) 1.8511 -DE/DX = 0.0 ! ! R22 R(15,19) 1.0949 -DE/DX = 0.0 ! ! R23 R(15,20) 1.0922 -DE/DX = 0.0 ! ! R24 R(16,55) 2.3331 -DE/DX = 0.0 ! ! R25 R(21,22) 1.4548 -DE/DX = 0.0 ! ! R26 R(21,31) 1.0117 -DE/DX = 0.0 ! ! R27 R(21,74) 1.3692 -DE/DX = 0.0 ! ! R28 R(22,23) 1.5408 -DE/DX = 0.0 ! ! R29 R(22,25) 1.5537 -DE/DX = 0.0 ! ! R30 R(22,32) 1.0944 -DE/DX = 0.0 ! ! R31 R(23,24) 1.2371 -DE/DX = 0.0 ! ! R32 R(23,80) 1.3443 -DE/DX = 0.0 ! ! R33 R(25,26) 1.494 -DE/DX = 0.0 ! ! R34 R(25,33) 1.0972 -DE/DX = 0.0 ! ! R35 R(25,34) 1.0951 -DE/DX = 0.0 ! ! R36 R(26,27) 1.3849 -DE/DX = 0.0 ! ! R37 R(26,28) 1.3717 -DE/DX = 0.0 ! ! R38 R(27,29) 1.3506 -DE/DX = 0.0 ! ! R39 R(27,35) 1.0121 -DE/DX = 0.0 ! ! R40 R(28,30) 1.3823 -DE/DX = 0.0 ! ! R41 R(28,36) 1.0801 -DE/DX = 0.0 ! ! R42 R(29,30) 1.3258 -DE/DX = 0.0 ! ! R43 R(29,37) 1.0797 -DE/DX = 0.0 ! ! R44 R(30,55) 2.119 -DE/DX = 0.0 ! ! R45 R(38,39) 1.452 -DE/DX = 0.0 ! ! R46 R(38,48) 1.0209 -DE/DX = 0.0 ! ! R47 R(38,83) 1.3694 -DE/DX = 0.0 ! ! R48 R(39,40) 1.5439 -DE/DX = 0.0 ! ! R49 R(39,42) 1.5506 -DE/DX = 0.0 ! ! R50 R(39,49) 1.095 -DE/DX = 0.0 ! ! R51 R(40,41) 1.232 -DE/DX = 0.0 ! ! R52 R(40,89) 1.3497 -DE/DX = 0.0 ! ! R53 R(42,43) 1.4938 -DE/DX = 0.0 ! ! R54 R(42,50) 1.096 -DE/DX = 0.0 ! ! R55 R(42,51) 1.0936 -DE/DX = 0.0 ! ! R56 R(43,44) 1.3855 -DE/DX = 0.0 ! ! R57 R(43,45) 1.3711 -DE/DX = 0.0 ! ! R58 R(44,46) 1.3521 -DE/DX = 0.0 ! ! R59 R(44,52) 1.0121 -DE/DX = 0.0 ! ! R60 R(45,47) 1.3825 -DE/DX = 0.0 ! ! R61 R(45,53) 1.079 -DE/DX = 0.0 ! ! R62 R(46,47) 1.3265 -DE/DX = 0.0 ! ! R63 R(46,54) 1.0795 -DE/DX = 0.0 ! ! R64 R(47,55) 2.1239 -DE/DX = 0.0 ! ! R65 R(56,57) 1.2326 -DE/DX = 0.0 ! ! R66 R(56,58) 1.5187 -DE/DX = 0.0 ! ! R67 R(58,59) 1.0943 -DE/DX = 0.0 ! ! R68 R(58,60) 1.0932 -DE/DX = 0.0 ! ! R69 R(58,61) 1.095 -DE/DX = 0.0 ! ! R70 R(62,63) 1.0101 -DE/DX = 0.0 ! ! R71 R(62,64) 1.0129 -DE/DX = 0.0 ! ! R72 R(65,66) 1.2343 -DE/DX = 0.0 ! ! R73 R(65,67) 1.5207 -DE/DX = 0.0 ! ! R74 R(67,68) 1.0947 -DE/DX = 0.0 ! ! R75 R(67,69) 1.0934 -DE/DX = 0.0 ! ! R76 R(67,70) 1.0951 -DE/DX = 0.0 ! ! R77 R(71,72) 1.0177 -DE/DX = 0.0 ! ! R78 R(71,73) 1.0116 -DE/DX = 0.0 ! ! R79 R(74,75) 1.2304 -DE/DX = 0.0 ! ! R80 R(74,76) 1.5161 -DE/DX = 0.0 ! ! R81 R(76,77) 1.0935 -DE/DX = 0.0 ! ! R82 R(76,78) 1.0931 -DE/DX = 0.0 ! ! R83 R(76,79) 1.0955 -DE/DX = 0.0 ! ! R84 R(80,81) 1.0107 -DE/DX = 0.0 ! ! R85 R(80,82) 1.0115 -DE/DX = 0.0 ! ! R86 R(83,84) 1.2326 -DE/DX = 0.0 ! ! R87 R(83,85) 1.5183 -DE/DX = 0.0 ! ! R88 R(85,86) 1.096 -DE/DX = 0.0 ! ! R89 R(85,87) 1.0921 -DE/DX = 0.0 ! ! R90 R(85,88) 1.0941 -DE/DX = 0.0 ! ! R91 R(89,90) 1.0096 -DE/DX = 0.0 ! ! R92 R(89,91) 1.0108 -DE/DX = 0.0 ! ! A1 A(2,1,7) 117.2143 -DE/DX = 0.0 ! ! A2 A(2,1,56) 122.6825 -DE/DX = 0.0 ! ! A3 A(7,1,56) 119.9955 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.0538 -DE/DX = 0.0 ! ! A5 A(1,2,5) 111.1711 -DE/DX = 0.0 ! ! A6 A(1,2,8) 106.7407 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.5869 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.9463 -DE/DX = 0.0 ! ! A9 A(5,2,8) 109.2255 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.0988 -DE/DX = 0.0 ! ! A11 A(2,3,62) 117.2601 -DE/DX = 0.0 ! ! A12 A(4,3,62) 122.6123 -DE/DX = 0.0 ! ! A13 A(2,5,6) 112.4675 -DE/DX = 0.0 ! ! A14 A(2,5,9) 107.197 -DE/DX = 0.0 ! ! A15 A(2,5,10) 109.1094 -DE/DX = 0.0 ! ! A16 A(6,5,9) 109.584 -DE/DX = 0.0 ! ! A17 A(6,5,10) 110.4088 -DE/DX = 0.0 ! ! A18 A(9,5,10) 107.9238 -DE/DX = 0.0 ! ! A19 A(5,6,55) 104.5253 -DE/DX = 0.0 ! ! A20 A(12,11,17) 117.1864 -DE/DX = 0.0 ! ! A21 A(12,11,65) 123.1948 -DE/DX = 0.0 ! ! A22 A(17,11,65) 119.6087 -DE/DX = 0.0 ! ! A23 A(11,12,13) 111.5312 -DE/DX = 0.0 ! ! A24 A(11,12,15) 108.846 -DE/DX = 0.0 ! ! A25 A(11,12,18) 106.7162 -DE/DX = 0.0 ! ! A26 A(13,12,15) 113.8099 -DE/DX = 0.0 ! ! A27 A(13,12,18) 105.4238 -DE/DX = 0.0 ! ! A28 A(15,12,18) 110.2464 -DE/DX = 0.0 ! ! A29 A(12,13,14) 121.2239 -DE/DX = 0.0 ! ! A30 A(12,13,71) 115.9169 -DE/DX = 0.0 ! ! A31 A(14,13,71) 122.8592 -DE/DX = 0.0 ! ! A32 A(12,15,16) 114.4992 -DE/DX = 0.0 ! ! A33 A(12,15,19) 107.1997 -DE/DX = 0.0 ! ! A34 A(12,15,20) 109.6172 -DE/DX = 0.0 ! ! A35 A(16,15,19) 109.0295 -DE/DX = 0.0 ! ! A36 A(16,15,20) 108.9123 -DE/DX = 0.0 ! ! A37 A(19,15,20) 107.3407 -DE/DX = 0.0 ! ! A38 A(15,16,55) 101.9097 -DE/DX = 0.0 ! ! A39 A(22,21,31) 118.7797 -DE/DX = 0.0 ! ! A40 A(22,21,74) 120.5548 -DE/DX = 0.0 ! ! A41 A(31,21,74) 119.2529 -DE/DX = 0.0 ! ! A42 A(21,22,23) 112.8618 -DE/DX = 0.0 ! ! A43 A(21,22,25) 108.774 -DE/DX = 0.0 ! ! A44 A(21,22,32) 108.9638 -DE/DX = 0.0 ! ! A45 A(23,22,25) 111.3722 -DE/DX = 0.0 ! ! A46 A(23,22,32) 105.0177 -DE/DX = 0.0 ! ! A47 A(25,22,32) 109.7579 -DE/DX = 0.0 ! ! A48 A(22,23,24) 119.7874 -DE/DX = 0.0 ! ! A49 A(22,23,80) 116.4453 -DE/DX = 0.0 ! ! A50 A(24,23,80) 123.6875 -DE/DX = 0.0 ! ! A51 A(22,25,26) 114.7381 -DE/DX = 0.0 ! ! A52 A(22,25,33) 107.3217 -DE/DX = 0.0 ! ! A53 A(22,25,34) 109.1906 -DE/DX = 0.0 ! ! A54 A(26,25,33) 110.1355 -DE/DX = 0.0 ! ! A55 A(26,25,34) 108.1322 -DE/DX = 0.0 ! ! A56 A(33,25,34) 107.062 -DE/DX = 0.0 ! ! A57 A(25,26,27) 123.8945 -DE/DX = 0.0 ! ! A58 A(25,26,28) 131.28 -DE/DX = 0.0 ! ! A59 A(27,26,28) 104.8199 -DE/DX = 0.0 ! ! A60 A(26,27,29) 108.6434 -DE/DX = 0.0 ! ! A61 A(26,27,35) 126.2606 -DE/DX = 0.0 ! ! A62 A(29,27,35) 125.0923 -DE/DX = 0.0 ! ! A63 A(26,28,30) 109.8846 -DE/DX = 0.0 ! ! A64 A(26,28,36) 128.6226 -DE/DX = 0.0 ! ! A65 A(30,28,36) 121.4923 -DE/DX = 0.0 ! ! A66 A(27,29,30) 110.2978 -DE/DX = 0.0 ! ! A67 A(27,29,37) 124.0454 -DE/DX = 0.0 ! ! A68 A(30,29,37) 125.6557 -DE/DX = 0.0 ! ! A69 A(28,30,29) 106.3505 -DE/DX = 0.0 ! ! A70 A(28,30,55) 127.2995 -DE/DX = 0.0 ! ! A71 A(29,30,55) 125.3367 -DE/DX = 0.0 ! ! A72 A(39,38,48) 118.4796 -DE/DX = 0.0 ! ! A73 A(39,38,83) 121.4846 -DE/DX = 0.0 ! ! A74 A(48,38,83) 118.343 -DE/DX = 0.0 ! ! A75 A(38,39,40) 114.4684 -DE/DX = 0.0 ! ! A76 A(38,39,42) 111.8654 -DE/DX = 0.0 ! ! A77 A(38,39,49) 106.2744 -DE/DX = 0.0 ! ! A78 A(40,39,42) 108.8294 -DE/DX = 0.0 ! ! A79 A(40,39,49) 105.6044 -DE/DX = 0.0 ! ! A80 A(42,39,49) 109.5055 -DE/DX = 0.0 ! ! A81 A(39,40,41) 120.2638 -DE/DX = 0.0 ! ! A82 A(39,40,89) 116.0489 -DE/DX = 0.0 ! ! A83 A(41,40,89) 123.6841 -DE/DX = 0.0 ! ! A84 A(39,42,43) 114.0392 -DE/DX = 0.0 ! ! A85 A(39,42,50) 108.8379 -DE/DX = 0.0 ! ! A86 A(39,42,51) 107.5189 -DE/DX = 0.0 ! ! A87 A(43,42,50) 108.0679 -DE/DX = 0.0 ! ! A88 A(43,42,51) 111.2839 -DE/DX = 0.0 ! ! A89 A(50,42,51) 106.8372 -DE/DX = 0.0 ! ! A90 A(42,43,44) 124.5355 -DE/DX = 0.0 ! ! A91 A(42,43,45) 130.7055 -DE/DX = 0.0 ! ! A92 A(44,43,45) 104.7352 -DE/DX = 0.0 ! ! A93 A(43,44,46) 108.6538 -DE/DX = 0.0 ! ! A94 A(43,44,52) 126.2021 -DE/DX = 0.0 ! ! A95 A(46,44,52) 125.1396 -DE/DX = 0.0 ! ! A96 A(43,45,47) 110.065 -DE/DX = 0.0 ! ! A97 A(43,45,53) 128.0014 -DE/DX = 0.0 ! ! A98 A(47,45,53) 121.9173 -DE/DX = 0.0 ! ! A99 A(44,46,47) 110.2994 -DE/DX = 0.0 ! ! A100 A(44,46,54) 123.7332 -DE/DX = 0.0 ! ! A101 A(47,46,54) 125.9672 -DE/DX = 0.0 ! ! A102 A(45,47,46) 106.2465 -DE/DX = 0.0 ! ! A103 A(45,47,55) 126.0647 -DE/DX = 0.0 ! ! A104 A(46,47,55) 127.6607 -DE/DX = 0.0 ! ! A105 A(6,55,16) 123.1362 -DE/DX = 0.0 ! ! A106 A(6,55,30) 110.865 -DE/DX = 0.0 ! ! A107 A(6,55,47) 105.8287 -DE/DX = 0.0 ! ! A108 A(16,55,30) 108.8077 -DE/DX = 0.0 ! ! A109 A(16,55,47) 108.114 -DE/DX = 0.0 ! ! A110 A(30,55,47) 96.7496 -DE/DX = 0.0 ! ! A111 A(1,56,57) 122.4777 -DE/DX = 0.0 ! ! A112 A(1,56,58) 115.5467 -DE/DX = 0.0 ! ! A113 A(57,56,58) 121.9756 -DE/DX = 0.0 ! ! A114 A(56,58,59) 108.8025 -DE/DX = 0.0 ! ! A115 A(56,58,60) 113.6148 -DE/DX = 0.0 ! ! A116 A(56,58,61) 108.877 -DE/DX = 0.0 ! ! A117 A(59,58,60) 109.0345 -DE/DX = 0.0 ! ! A118 A(59,58,61) 107.4657 -DE/DX = 0.0 ! ! A119 A(60,58,61) 108.869 -DE/DX = 0.0 ! ! A120 A(3,62,63) 121.9614 -DE/DX = 0.0 ! ! A121 A(3,62,64) 119.6544 -DE/DX = 0.0 ! ! A122 A(63,62,64) 118.1058 -DE/DX = 0.0 ! ! A123 A(11,65,66) 123.3295 -DE/DX = 0.0 ! ! A124 A(11,65,67) 115.1633 -DE/DX = 0.0 ! ! A125 A(66,65,67) 121.5062 -DE/DX = 0.0 ! ! A126 A(65,67,68) 108.911 -DE/DX = 0.0 ! ! A127 A(65,67,69) 113.5328 -DE/DX = 0.0 ! ! A128 A(65,67,70) 108.9249 -DE/DX = 0.0 ! ! A129 A(68,67,69) 108.9913 -DE/DX = 0.0 ! ! A130 A(68,67,70) 107.3906 -DE/DX = 0.0 ! ! A131 A(69,67,70) 108.9119 -DE/DX = 0.0 ! ! A132 A(13,71,72) 122.6703 -DE/DX = 0.0 ! ! A133 A(13,71,73) 117.9791 -DE/DX = 0.0 ! ! A134 A(72,71,73) 118.3006 -DE/DX = 0.0 ! ! A135 A(21,74,75) 121.1791 -DE/DX = 0.0 ! ! A136 A(21,74,76) 116.0452 -DE/DX = 0.0 ! ! A137 A(75,74,76) 122.7757 -DE/DX = 0.0 ! ! A138 A(74,76,77) 108.9717 -DE/DX = 0.0 ! ! A139 A(74,76,78) 113.3696 -DE/DX = 0.0 ! ! A140 A(74,76,79) 108.8219 -DE/DX = 0.0 ! ! A141 A(77,76,78) 109.2511 -DE/DX = 0.0 ! ! A142 A(77,76,79) 107.5861 -DE/DX = 0.0 ! ! A143 A(78,76,79) 108.6807 -DE/DX = 0.0 ! ! A144 A(23,80,81) 121.1079 -DE/DX = 0.0 ! ! A145 A(23,80,82) 119.6444 -DE/DX = 0.0 ! ! A146 A(81,80,82) 118.5789 -DE/DX = 0.0 ! ! A147 A(38,83,84) 122.6359 -DE/DX = 0.0 ! ! A148 A(38,83,85) 115.3363 -DE/DX = 0.0 ! ! A149 A(84,83,85) 122.0098 -DE/DX = 0.0 ! ! A150 A(83,85,86) 108.9054 -DE/DX = 0.0 ! ! A151 A(83,85,87) 112.9178 -DE/DX = 0.0 ! ! A152 A(83,85,88) 108.7058 -DE/DX = 0.0 ! ! A153 A(86,85,87) 109.0754 -DE/DX = 0.0 ! ! A154 A(86,85,88) 107.3588 -DE/DX = 0.0 ! ! A155 A(87,85,88) 109.7227 -DE/DX = 0.0 ! ! A156 A(40,89,90) 121.1592 -DE/DX = 0.0 ! ! A157 A(40,89,91) 119.495 -DE/DX = 0.0 ! ! A158 A(90,89,91) 119.3338 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 41.8729 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -80.2335 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 160.7383 -DE/DX = 0.0 ! ! D4 D(56,1,2,3) -141.9061 -DE/DX = 0.0 ! ! D5 D(56,1,2,5) 95.9875 -DE/DX = 0.0 ! ! D6 D(56,1,2,8) -23.0407 -DE/DX = 0.0 ! ! D7 D(2,1,56,57) 1.5422 -DE/DX = 0.0 ! ! D8 D(2,1,56,58) -178.5299 -DE/DX = 0.0 ! ! D9 D(7,1,56,57) 177.6617 -DE/DX = 0.0 ! ! D10 D(7,1,56,58) -2.4105 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -55.6147 -DE/DX = 0.0 ! ! D12 D(1,2,3,62) 122.4863 -DE/DX = 0.0 ! ! D13 D(5,2,3,4) 66.2309 -DE/DX = 0.0 ! ! D14 D(5,2,3,62) -115.6681 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) -171.7206 -DE/DX = 0.0 ! ! D16 D(8,2,3,62) 6.3805 -DE/DX = 0.0 ! ! D17 D(1,2,5,6) -173.3673 -DE/DX = 0.0 ! ! D18 D(1,2,5,9) -52.8575 -DE/DX = 0.0 ! ! D19 D(1,2,5,10) 63.7688 -DE/DX = 0.0 ! ! D20 D(3,2,5,6) 67.1964 -DE/DX = 0.0 ! ! D21 D(3,2,5,9) -172.2939 -DE/DX = 0.0 ! ! D22 D(3,2,5,10) -55.6676 -DE/DX = 0.0 ! ! D23 D(8,2,5,6) -55.8384 -DE/DX = 0.0 ! ! D24 D(8,2,5,9) 64.6713 -DE/DX = 0.0 ! ! D25 D(8,2,5,10) -178.7024 -DE/DX = 0.0 ! ! D26 D(2,3,62,63) 4.4672 -DE/DX = 0.0 ! ! D27 D(2,3,62,64) 178.2894 -DE/DX = 0.0 ! ! D28 D(4,3,62,63) -177.4833 -DE/DX = 0.0 ! ! D29 D(4,3,62,64) -3.6611 -DE/DX = 0.0 ! ! D30 D(2,5,6,55) -144.7622 -DE/DX = 0.0 ! ! D31 D(9,5,6,55) 96.113 -DE/DX = 0.0 ! ! D32 D(10,5,6,55) -22.631 -DE/DX = 0.0 ! ! D33 D(5,6,55,16) 78.5476 -DE/DX = 0.0 ! ! D34 D(5,6,55,30) -52.8167 -DE/DX = 0.0 ! ! D35 D(5,6,55,47) -156.6326 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) 75.5377 -DE/DX = 0.0 ! ! D37 D(17,11,12,15) -50.8494 -DE/DX = 0.0 ! ! D38 D(17,11,12,18) -169.8162 -DE/DX = 0.0 ! ! D39 D(65,11,12,13) -105.6289 -DE/DX = 0.0 ! ! D40 D(65,11,12,15) 127.984 -DE/DX = 0.0 ! ! D41 D(65,11,12,18) 9.0172 -DE/DX = 0.0 ! ! D42 D(12,11,65,66) 1.0213 -DE/DX = 0.0 ! ! D43 D(12,11,65,67) -178.6197 -DE/DX = 0.0 ! ! D44 D(17,11,65,66) 179.8277 -DE/DX = 0.0 ! ! D45 D(17,11,65,67) 0.1867 -DE/DX = 0.0 ! ! D46 D(11,12,13,14) 123.6639 -DE/DX = 0.0 ! ! D47 D(11,12,13,71) -56.365 -DE/DX = 0.0 ! ! D48 D(15,12,13,14) -112.7178 -DE/DX = 0.0 ! ! D49 D(15,12,13,71) 67.2533 -DE/DX = 0.0 ! ! D50 D(18,12,13,14) 8.221 -DE/DX = 0.0 ! ! D51 D(18,12,13,71) -171.8079 -DE/DX = 0.0 ! ! D52 D(11,12,15,16) 178.7408 -DE/DX = 0.0 ! ! D53 D(11,12,15,19) -60.1847 -DE/DX = 0.0 ! ! D54 D(11,12,15,20) 56.0188 -DE/DX = 0.0 ! ! D55 D(13,12,15,16) 53.6772 -DE/DX = 0.0 ! ! D56 D(13,12,15,19) 174.7517 -DE/DX = 0.0 ! ! D57 D(13,12,15,20) -69.0448 -DE/DX = 0.0 ! ! D58 D(18,12,15,16) -64.5259 -DE/DX = 0.0 ! ! D59 D(18,12,15,19) 56.5486 -DE/DX = 0.0 ! ! D60 D(18,12,15,20) 172.7521 -DE/DX = 0.0 ! ! D61 D(12,13,71,72) 7.0554 -DE/DX = 0.0 ! ! D62 D(12,13,71,73) 175.1262 -DE/DX = 0.0 ! ! D63 D(14,13,71,72) -172.974 -DE/DX = 0.0 ! ! D64 D(14,13,71,73) -4.9032 -DE/DX = 0.0 ! ! D65 D(12,15,16,55) -132.7087 -DE/DX = 0.0 ! ! D66 D(19,15,16,55) 107.2303 -DE/DX = 0.0 ! ! D67 D(20,15,16,55) -9.606 -DE/DX = 0.0 ! ! D68 D(15,16,55,6) -5.3241 -DE/DX = 0.0 ! ! D69 D(15,16,55,30) 126.871 -DE/DX = 0.0 ! ! D70 D(15,16,55,47) -129.1218 -DE/DX = 0.0 ! ! D71 D(31,21,22,23) 119.9682 -DE/DX = 0.0 ! ! D72 D(31,21,22,25) -4.1595 -DE/DX = 0.0 ! ! D73 D(31,21,22,32) -123.7857 -DE/DX = 0.0 ! ! D74 D(74,21,22,23) -73.6952 -DE/DX = 0.0 ! ! D75 D(74,21,22,25) 162.1772 -DE/DX = 0.0 ! ! D76 D(74,21,22,32) 42.551 -DE/DX = 0.0 ! ! D77 D(22,21,74,75) 7.3299 -DE/DX = 0.0 ! ! D78 D(22,21,74,76) -172.6394 -DE/DX = 0.0 ! ! D79 D(31,21,74,75) 173.6025 -DE/DX = 0.0 ! ! D80 D(31,21,74,76) -6.3667 -DE/DX = 0.0 ! ! D81 D(21,22,23,24) 151.5584 -DE/DX = 0.0 ! ! D82 D(21,22,23,80) -31.5717 -DE/DX = 0.0 ! ! D83 D(25,22,23,24) -85.7535 -DE/DX = 0.0 ! ! D84 D(25,22,23,80) 91.1163 -DE/DX = 0.0 ! ! D85 D(32,22,23,24) 32.9864 -DE/DX = 0.0 ! ! D86 D(32,22,23,80) -150.1437 -DE/DX = 0.0 ! ! D87 D(21,22,25,26) -177.524 -DE/DX = 0.0 ! ! D88 D(21,22,25,33) -54.7905 -DE/DX = 0.0 ! ! D89 D(21,22,25,34) 60.9299 -DE/DX = 0.0 ! ! D90 D(23,22,25,26) 57.4696 -DE/DX = 0.0 ! ! D91 D(23,22,25,33) -179.7969 -DE/DX = 0.0 ! ! D92 D(23,22,25,34) -64.0765 -DE/DX = 0.0 ! ! D93 D(32,22,25,26) -58.3935 -DE/DX = 0.0 ! ! D94 D(32,22,25,33) 64.34 -DE/DX = 0.0 ! ! D95 D(32,22,25,34) -179.9396 -DE/DX = 0.0 ! ! D96 D(22,23,80,81) 8.7858 -DE/DX = 0.0 ! ! D97 D(22,23,80,82) 179.2801 -DE/DX = 0.0 ! ! D98 D(24,23,80,81) -174.4791 -DE/DX = 0.0 ! ! D99 D(24,23,80,82) -3.9848 -DE/DX = 0.0 ! ! D100 D(22,25,26,27) 69.9237 -DE/DX = 0.0 ! ! D101 D(22,25,26,28) -109.0841 -DE/DX = 0.0 ! ! D102 D(33,25,26,27) -51.281 -DE/DX = 0.0 ! ! D103 D(33,25,26,28) 129.7111 -DE/DX = 0.0 ! ! D104 D(34,25,26,27) -167.9544 -DE/DX = 0.0 ! ! D105 D(34,25,26,28) 13.0377 -DE/DX = 0.0 ! ! D106 D(25,26,27,29) -178.6973 -DE/DX = 0.0 ! ! D107 D(25,26,27,35) 1.9794 -DE/DX = 0.0 ! ! D108 D(28,26,27,29) 0.5315 -DE/DX = 0.0 ! ! D109 D(28,26,27,35) -178.7918 -DE/DX = 0.0 ! ! D110 D(25,26,28,30) 178.529 -DE/DX = 0.0 ! ! D111 D(25,26,28,36) -1.2074 -DE/DX = 0.0 ! ! D112 D(27,26,28,30) -0.6192 -DE/DX = 0.0 ! ! D113 D(27,26,28,36) 179.6444 -DE/DX = 0.0 ! ! D114 D(26,27,29,30) -0.2559 -DE/DX = 0.0 ! ! D115 D(26,27,29,37) -179.9021 -DE/DX = 0.0 ! ! D116 D(35,27,29,30) 179.0772 -DE/DX = 0.0 ! ! D117 D(35,27,29,37) -0.569 -DE/DX = 0.0 ! ! D118 D(26,28,30,29) 0.4794 -DE/DX = 0.0 ! ! D119 D(26,28,30,55) -168.3987 -DE/DX = 0.0 ! ! D120 D(36,28,30,29) -179.7621 -DE/DX = 0.0 ! ! D121 D(36,28,30,55) 11.3598 -DE/DX = 0.0 ! ! D122 D(27,29,30,28) -0.1322 -DE/DX = 0.0 ! ! D123 D(27,29,30,55) 169.0259 -DE/DX = 0.0 ! ! D124 D(37,29,30,28) 179.507 -DE/DX = 0.0 ! ! D125 D(37,29,30,55) -11.3349 -DE/DX = 0.0 ! ! D126 D(28,30,55,6) -39.805 -DE/DX = 0.0 ! ! D127 D(28,30,55,16) -178.2057 -DE/DX = 0.0 ! ! D128 D(28,30,55,47) 70.0143 -DE/DX = 0.0 ! ! D129 D(29,30,55,6) 153.3095 -DE/DX = 0.0 ! ! D130 D(29,30,55,16) 14.9088 -DE/DX = 0.0 ! ! D131 D(29,30,55,47) -96.8712 -DE/DX = 0.0 ! ! D132 D(48,38,39,40) 87.1298 -DE/DX = 0.0 ! ! D133 D(48,38,39,42) -37.2515 -DE/DX = 0.0 ! ! D134 D(48,38,39,49) -156.7203 -DE/DX = 0.0 ! ! D135 D(83,38,39,40) -107.9439 -DE/DX = 0.0 ! ! D136 D(83,38,39,42) 127.6747 -DE/DX = 0.0 ! ! D137 D(83,38,39,49) 8.2059 -DE/DX = 0.0 ! ! D138 D(39,38,83,84) 6.9053 -DE/DX = 0.0 ! ! D139 D(39,38,83,85) -174.6111 -DE/DX = 0.0 ! ! D140 D(48,38,83,84) 171.8514 -DE/DX = 0.0 ! ! D141 D(48,38,83,85) -9.6649 -DE/DX = 0.0 ! ! D142 D(38,39,40,41) -175.2668 -DE/DX = 0.0 ! ! D143 D(38,39,40,89) 5.3567 -DE/DX = 0.0 ! ! D144 D(42,39,40,41) -49.2879 -DE/DX = 0.0 ! ! D145 D(42,39,40,89) 131.3355 -DE/DX = 0.0 ! ! D146 D(49,39,40,41) 68.1969 -DE/DX = 0.0 ! ! D147 D(49,39,40,89) -111.1797 -DE/DX = 0.0 ! ! D148 D(38,39,42,43) -58.5471 -DE/DX = 0.0 ! ! D149 D(38,39,42,50) 62.1829 -DE/DX = 0.0 ! ! D150 D(38,39,42,51) 177.5632 -DE/DX = 0.0 ! ! D151 D(40,39,42,43) 173.9808 -DE/DX = 0.0 ! ! D152 D(40,39,42,50) -65.2891 -DE/DX = 0.0 ! ! D153 D(40,39,42,51) 50.0912 -DE/DX = 0.0 ! ! D154 D(49,39,42,43) 59.0011 -DE/DX = 0.0 ! ! D155 D(49,39,42,50) 179.7312 -DE/DX = 0.0 ! ! D156 D(49,39,42,51) -64.8885 -DE/DX = 0.0 ! ! D157 D(39,40,89,90) -0.4173 -DE/DX = 0.0 ! ! D158 D(39,40,89,91) 178.3175 -DE/DX = 0.0 ! ! D159 D(41,40,89,90) -179.7702 -DE/DX = 0.0 ! ! D160 D(41,40,89,91) -1.0354 -DE/DX = 0.0 ! ! D161 D(39,42,43,44) -81.8517 -DE/DX = 0.0 ! ! D162 D(39,42,43,45) 96.0923 -DE/DX = 0.0 ! ! D163 D(50,42,43,44) 156.9896 -DE/DX = 0.0 ! ! D164 D(50,42,43,45) -25.0663 -DE/DX = 0.0 ! ! D165 D(51,42,43,44) 39.9849 -DE/DX = 0.0 ! ! D166 D(51,42,43,45) -142.0711 -DE/DX = 0.0 ! ! D167 D(42,43,44,46) 178.5182 -DE/DX = 0.0 ! ! D168 D(42,43,44,52) -2.2224 -DE/DX = 0.0 ! ! D169 D(45,43,44,46) 0.1296 -DE/DX = 0.0 ! ! D170 D(45,43,44,52) 179.389 -DE/DX = 0.0 ! ! D171 D(42,43,45,47) -178.338 -DE/DX = 0.0 ! ! D172 D(42,43,45,53) 0.1998 -DE/DX = 0.0 ! ! D173 D(44,43,45,47) -0.0892 -DE/DX = 0.0 ! ! D174 D(44,43,45,53) 178.4486 -DE/DX = 0.0 ! ! D175 D(43,44,46,47) -0.1273 -DE/DX = 0.0 ! ! D176 D(43,44,46,54) 179.7144 -DE/DX = 0.0 ! ! D177 D(52,44,46,47) -179.3965 -DE/DX = 0.0 ! ! D178 D(52,44,46,54) 0.4452 -DE/DX = 0.0 ! ! D179 D(43,45,47,46) 0.0156 -DE/DX = 0.0 ! ! D180 D(43,45,47,55) -178.1729 -DE/DX = 0.0 ! ! D181 D(53,45,47,46) -178.627 -DE/DX = 0.0 ! ! D182 D(53,45,47,55) 3.1845 -DE/DX = 0.0 ! ! D183 D(44,46,47,45) 0.0688 -DE/DX = 0.0 ! ! D184 D(44,46,47,55) 178.219 -DE/DX = 0.0 ! ! D185 D(54,46,47,45) -179.7686 -DE/DX = 0.0 ! ! D186 D(54,46,47,55) -1.6183 -DE/DX = 0.0 ! ! D187 D(45,47,55,6) 90.6224 -DE/DX = 0.0 ! ! D188 D(45,47,55,16) -135.7043 -DE/DX = 0.0 ! ! D189 D(45,47,55,30) -23.3529 -DE/DX = 0.0 ! ! D190 D(46,47,55,6) -87.1805 -DE/DX = 0.0 ! ! D191 D(46,47,55,16) 46.4928 -DE/DX = 0.0 ! ! D192 D(46,47,55,30) 158.8442 -DE/DX = 0.0 ! ! D193 D(1,56,58,59) -125.0409 -DE/DX = 0.0 ! ! D194 D(1,56,58,60) -3.3817 -DE/DX = 0.0 ! ! D195 D(1,56,58,61) 118.1194 -DE/DX = 0.0 ! ! D196 D(57,56,58,59) 54.8873 -DE/DX = 0.0 ! ! D197 D(57,56,58,60) 176.5465 -DE/DX = 0.0 ! ! D198 D(57,56,58,61) -61.9524 -DE/DX = 0.0 ! ! D199 D(11,65,67,68) -124.0052 -DE/DX = 0.0 ! ! D200 D(11,65,67,69) -2.3779 -DE/DX = 0.0 ! ! D201 D(11,65,67,70) 119.1578 -DE/DX = 0.0 ! ! D202 D(66,65,67,68) 56.3465 -DE/DX = 0.0 ! ! D203 D(66,65,67,69) 177.9738 -DE/DX = 0.0 ! ! D204 D(66,65,67,70) -60.4904 -DE/DX = 0.0 ! ! D205 D(21,74,76,77) -132.164 -DE/DX = 0.0 ! ! D206 D(21,74,76,78) -10.2697 -DE/DX = 0.0 ! ! D207 D(21,74,76,79) 110.789 -DE/DX = 0.0 ! ! D208 D(75,74,76,77) 47.8673 -DE/DX = 0.0 ! ! D209 D(75,74,76,78) 169.7615 -DE/DX = 0.0 ! ! D210 D(75,74,76,79) -69.1797 -DE/DX = 0.0 ! ! D211 D(38,83,85,86) -109.3592 -DE/DX = 0.0 ! ! D212 D(38,83,85,87) 11.9629 -DE/DX = 0.0 ! ! D213 D(38,83,85,88) 133.9666 -DE/DX = 0.0 ! ! D214 D(84,83,85,86) 69.1349 -DE/DX = 0.0 ! ! D215 D(84,83,85,87) -169.543 -DE/DX = 0.0 ! ! D216 D(84,83,85,88) -47.5393 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 69 3.343 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 02:11:15 2025, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.069738 4.834316 -0.720755 2 6 0 1.838007 4.985302 -1.487185 3 6 0 1.482428 6.475853 -1.477344 4 8 0 1.355777 7.080212 -0.396677 5 6 0 0.702226 4.126677 -0.891722 6 16 0 -0.820078 4.136873 -1.946339 7 1 0 3.149913 5.366686 0.135617 8 1 0 2.054375 4.642270 -2.501067 9 1 0 1.081197 3.104386 -0.804863 10 1 0 0.471405 4.486490 0.114297 11 7 0 -0.524733 8.971082 0.932669 12 6 0 -1.508830 8.023260 1.451801 13 6 0 -0.915287 7.150244 2.578239 14 8 0 -1.437474 7.104108 3.692485 15 6 0 -2.088082 7.212144 0.275230 16 16 0 -3.331927 5.931497 0.764444 17 1 0 0.198197 8.601506 0.319647 18 1 0 -2.293503 8.613800 1.925516 19 1 0 -2.560002 7.925349 -0.408421 20 1 0 -1.275996 6.726643 -0.270474 21 7 0 -2.736273 -3.386526 2.172500 22 6 0 -3.138826 -2.010990 1.922966 23 6 0 -3.963070 -1.853533 0.630781 24 8 0 -4.792704 -0.940561 0.538457 25 6 0 -1.869557 -1.115292 1.897603 26 6 0 -2.136623 0.342250 1.707025 27 7 0 -2.730622 1.149973 2.662400 28 6 0 -1.905687 1.172635 0.639966 29 6 0 -2.848863 2.397947 2.159664 30 7 0 -2.357967 2.446459 0.929000 31 1 0 -1.749528 -3.602643 2.229055 32 1 0 -3.806099 -1.684373 2.726511 33 1 0 -1.333889 -1.280987 2.840752 34 1 0 -1.209374 -1.449248 1.090162 35 1 0 -3.021381 0.866123 3.589403 36 1 0 -1.450650 0.937695 -0.311062 37 1 0 -3.278927 3.228579 2.698883 38 7 0 -7.355952 0.142194 -0.491892 39 6 0 -7.695139 0.280112 -1.896931 40 6 0 -8.470776 -0.916794 -2.487990 41 8 0 -8.736572 -0.951639 -3.690492 42 6 0 -6.441543 0.544594 -2.770369 43 6 0 -5.679353 1.770282 -2.385552 44 7 0 -6.011121 3.057025 -2.777845 45 6 0 -4.577771 1.923266 -1.583690 46 6 0 -5.129381 3.919092 -2.223315 47 7 0 -4.242625 3.261085 -1.488353 48 1 0 -6.487743 -0.334906 -0.245243 49 1 0 -8.375767 1.135135 -1.965808 50 1 0 -5.766269 -0.314914 -2.689714 51 1 0 -6.770385 0.592405 -3.812288 52 1 0 -6.776079 3.317705 -3.387082 53 1 0 -4.026866 1.158348 -1.058674 54 1 0 -5.160312 4.987659 -2.373607 55 30 0 -2.591130 4.063332 -0.420650 56 6 0 4.055465 3.962450 -1.075961 57 8 0 3.985506 3.260317 -2.086672 58 6 0 5.252777 3.912103 -0.143016 59 1 0 6.160967 4.098912 -0.724301 60 1 0 5.199659 4.633138 0.676912 61 1 0 5.332750 2.903906 0.276636 62 7 0 1.358380 7.084672 -2.663589 63 1 0 1.426170 6.577552 -3.534567 64 1 0 1.098742 8.063003 -2.700032 65 6 0 -0.552427 10.302107 1.213140 66 8 0 -1.399023 10.823619 1.944420 67 6 0 0.540772 11.125475 0.550215 68 1 0 1.097578 11.664115 1.323595 69 1 0 1.240159 10.527574 -0.040552 70 1 0 0.076491 11.874164 -0.100228 71 7 0 0.202024 6.449497 2.259210 72 1 0 0.690786 6.567848 1.374434 73 1 0 0.660178 5.926436 2.994012 74 6 0 -3.649572 -4.312204 2.601016 75 8 0 -4.849195 -4.044547 2.657782 76 6 0 -3.091105 -5.665635 2.994567 77 1 0 -3.689117 -6.448584 2.520098 78 1 0 -2.041279 -5.797906 2.720274 79 1 0 -3.188310 -5.786319 4.079088 80 7 0 -3.676364 -2.704456 -0.369601 81 1 0 -3.052898 -3.487047 -0.226926 82 1 0 -4.195623 -2.651170 -1.236046 83 6 0 -7.988656 0.880529 0.472427 84 8 0 -8.955791 1.604474 0.227612 85 6 0 -7.439080 0.719978 1.878608 86 1 0 -8.166245 0.165616 2.482945 87 1 0 -6.481114 0.196252 1.903573 88 1 0 -7.329601 1.711550 2.327893 89 7 0 -8.832540 -1.878901 -1.613187 90 1 0 -8.597187 -1.809765 -0.633802 91 1 0 -9.364799 -2.673820 -1.939669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679124 0.0273310 0.0239953 Leave Link 202 at Sun Jan 5 02:11:15 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (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 -- -88.80693 -88.80382 -19.14186 -19.13257 -19.12092 Alpha occ. eigenvalues -- -19.11407 -19.11247 -19.11085 -19.10804 -19.10512 Alpha occ. eigenvalues -- -14.40598 -14.40178 -14.37015 -14.36739 -14.36205 Alpha occ. eigenvalues -- -14.36031 -14.36028 -14.35681 -14.35103 -14.35078 Alpha occ. eigenvalues -- -14.34838 -14.33867 -10.31124 -10.30407 -10.29611 Alpha occ. eigenvalues -- -10.29059 -10.29012 -10.28672 -10.28316 -10.28215 Alpha occ. eigenvalues -- -10.26264 -10.25877 -10.24624 -10.23835 -10.23680 Alpha occ. eigenvalues -- -10.23234 -10.23045 -10.22039 -10.21673 -10.21550 Alpha occ. eigenvalues -- -10.20777 -10.20258 -10.20215 -10.19612 -10.18410 Alpha occ. eigenvalues -- -10.18102 -10.17730 -10.17429 -7.88226 -7.87931 Alpha occ. eigenvalues -- -5.84676 -5.84370 -5.84107 -5.83836 -5.83816 Alpha occ. eigenvalues -- -5.83546 -5.02734 -3.21574 -3.21566 -3.21502 Alpha occ. eigenvalues -- -1.05747 -1.05080 -1.04170 -1.04057 -1.03693 Alpha occ. eigenvalues -- -1.03514 -1.03286 -1.02888 -1.02825 -1.02229 Alpha occ. eigenvalues -- -0.94108 -0.93040 -0.92831 -0.92467 -0.92054 Alpha occ. eigenvalues -- -0.91401 -0.90109 -0.90017 -0.89456 -0.89155 Alpha occ. eigenvalues -- -0.81508 -0.80408 -0.78918 -0.77886 -0.76473 Alpha occ. eigenvalues -- -0.75655 -0.73444 -0.72892 -0.72841 -0.72079 Alpha occ. eigenvalues -- -0.69033 -0.68133 -0.67658 -0.67053 -0.63941 Alpha occ. eigenvalues -- -0.63278 -0.62277 -0.61686 -0.60980 -0.60810 Alpha occ. eigenvalues -- -0.60511 -0.59521 -0.59472 -0.59138 -0.58665 Alpha occ. eigenvalues -- -0.58383 -0.58129 -0.57158 -0.55797 -0.55767 Alpha occ. eigenvalues -- -0.55713 -0.55132 -0.54620 -0.53780 -0.52532 Alpha occ. eigenvalues -- -0.51164 -0.50750 -0.49504 -0.48717 -0.48539 Alpha occ. eigenvalues -- -0.48305 -0.48052 -0.47500 -0.47394 -0.47093 Alpha occ. eigenvalues -- -0.47008 -0.46919 -0.46551 -0.46116 -0.45932 Alpha occ. eigenvalues -- -0.45900 -0.45712 -0.45547 -0.45272 -0.45095 Alpha occ. eigenvalues -- -0.44774 -0.44463 -0.44366 -0.44036 -0.43988 Alpha occ. eigenvalues -- -0.43650 -0.43532 -0.43271 -0.43194 -0.42934 Alpha occ. eigenvalues -- -0.42882 -0.42869 -0.42611 -0.41945 -0.41221 Alpha occ. eigenvalues -- -0.40929 -0.40852 -0.40430 -0.40088 -0.40021 Alpha occ. eigenvalues -- -0.39708 -0.39581 -0.39375 -0.39312 -0.39253 Alpha occ. eigenvalues -- -0.38915 -0.38670 -0.38530 -0.38412 -0.37579 Alpha occ. eigenvalues -- -0.37044 -0.36218 -0.35995 -0.35757 -0.35623 Alpha occ. eigenvalues -- -0.35595 -0.35363 -0.33674 -0.32563 -0.31858 Alpha occ. eigenvalues -- -0.31078 -0.30657 -0.29298 -0.29171 -0.28859 Alpha occ. eigenvalues -- -0.28544 -0.28120 -0.27260 -0.27138 -0.26477 Alpha occ. eigenvalues -- -0.26183 -0.26127 -0.25949 -0.25629 -0.25352 Alpha occ. eigenvalues -- -0.25083 -0.24913 -0.24593 -0.24531 -0.23813 Alpha occ. eigenvalues -- -0.23569 -0.22374 -0.20776 -0.20393 Alpha virt. eigenvalues -- -0.00738 -0.00264 0.00010 0.00427 0.00593 Alpha virt. eigenvalues -- 0.01513 0.01933 0.02378 0.02429 0.02490 Alpha virt. eigenvalues -- 0.03048 0.03354 0.03887 0.04406 0.05023 Alpha virt. eigenvalues -- 0.05519 0.06933 0.07567 0.07780 0.08255 Alpha virt. eigenvalues -- 0.08821 0.09010 0.09379 0.09598 0.09991 Alpha virt. eigenvalues -- 0.11056 0.11356 0.12007 0.12181 0.12570 Alpha virt. eigenvalues -- 0.12867 0.13022 0.13223 0.13488 0.13866 Alpha virt. eigenvalues -- 0.14026 0.14097 0.14123 0.14681 0.14776 Alpha virt. eigenvalues -- 0.14943 0.15348 0.15824 0.15982 0.16328 Alpha virt. eigenvalues -- 0.16457 0.16595 0.17128 0.17380 0.17553 Alpha virt. eigenvalues -- 0.17818 0.17922 0.18121 0.18256 0.18362 Alpha virt. eigenvalues -- 0.18461 0.18726 0.19048 0.19398 0.19476 Alpha virt. eigenvalues -- 0.19815 0.19890 0.20497 0.20751 0.20973 Alpha virt. eigenvalues -- 0.21591 0.21710 0.22367 0.22521 0.22725 Alpha virt. eigenvalues -- 0.23117 0.23491 0.23605 0.23850 0.24374 Alpha virt. eigenvalues -- 0.24495 0.24819 0.25086 0.25309 0.25900 Alpha virt. eigenvalues -- 0.26166 0.26791 0.26918 0.27536 0.27851 Alpha virt. eigenvalues -- 0.28455 0.29251 0.30403 0.30689 0.31150 Alpha virt. eigenvalues -- 0.31422 0.32281 0.32682 0.33327 0.33864 Alpha virt. eigenvalues -- 0.34960 0.35450 0.35763 0.36681 0.36765 Alpha virt. eigenvalues -- 0.38921 0.39432 0.39678 0.40255 0.40498 Alpha virt. eigenvalues -- 0.40661 0.40961 0.41367 0.41472 0.41577 Alpha virt. eigenvalues -- 0.42441 0.43251 0.43655 0.44371 0.45464 Alpha virt. eigenvalues -- 0.46343 0.46749 0.47046 0.49359 0.49734 Alpha virt. eigenvalues -- 0.50770 0.51332 0.51561 0.51975 0.52237 Alpha virt. eigenvalues -- 0.52443 0.52609 0.53017 0.53289 0.53733 Alpha virt. eigenvalues -- 0.53871 0.54205 0.54580 0.54871 0.55406 Alpha virt. eigenvalues -- 0.55604 0.55717 0.56076 0.56118 0.56236 Alpha virt. eigenvalues -- 0.56605 0.56960 0.57221 0.57645 0.58327 Alpha virt. eigenvalues -- 0.58726 0.58932 0.59420 0.59595 0.59909 Alpha virt. eigenvalues -- 0.59988 0.60713 0.61189 0.61697 0.61911 Alpha virt. eigenvalues -- 0.62052 0.62256 0.62537 0.62747 0.63229 Alpha virt. eigenvalues -- 0.63432 0.63699 0.63774 0.64235 0.64665 Alpha virt. eigenvalues -- 0.64989 0.65135 0.65328 0.65740 0.65931 Alpha virt. eigenvalues -- 0.66379 0.66686 0.66959 0.67457 0.67892 Alpha virt. eigenvalues -- 0.67937 0.68377 0.68692 0.68935 0.69118 Alpha virt. eigenvalues -- 0.69357 0.69914 0.70257 0.70862 0.71411 Alpha virt. eigenvalues -- 0.72067 0.72174 0.72599 0.72807 0.73258 Alpha virt. eigenvalues -- 0.73697 0.74323 0.74476 0.75398 0.76098 Alpha virt. eigenvalues -- 0.76739 0.77138 0.77582 0.78101 0.78512 Alpha virt. eigenvalues -- 0.78837 0.79182 0.79839 0.80428 0.80489 Alpha virt. eigenvalues -- 0.80682 0.81241 0.81833 0.82173 0.82569 Alpha virt. eigenvalues -- 0.82861 0.82988 0.83146 0.83881 0.84237 Alpha virt. eigenvalues -- 0.84387 0.84755 0.84854 0.85226 0.85370 Alpha virt. eigenvalues -- 0.85587 0.85686 0.85982 0.86258 0.86398 Alpha virt. eigenvalues -- 0.86928 0.87220 0.87281 0.87549 0.87685 Alpha virt. eigenvalues -- 0.88006 0.88233 0.88598 0.88849 0.89097 Alpha virt. eigenvalues -- 0.89399 0.89564 0.89916 0.90112 0.90337 Alpha virt. eigenvalues -- 0.90652 0.91261 0.91599 0.91874 0.92244 Alpha virt. eigenvalues -- 0.92491 0.92797 0.92978 0.93003 0.93105 Alpha virt. eigenvalues -- 0.93412 0.93607 0.93943 0.94357 0.94769 Alpha virt. eigenvalues -- 0.95159 0.95611 0.95704 0.95808 0.95932 Alpha virt. eigenvalues -- 0.96258 0.96292 0.96808 0.97397 0.97644 Alpha virt. eigenvalues -- 0.98248 0.98324 0.98607 0.99168 0.99553 Alpha virt. eigenvalues -- 1.00021 1.00909 1.01384 1.01424 1.01706 Alpha virt. eigenvalues -- 1.01906 1.02504 1.02637 1.03461 1.03814 Alpha virt. eigenvalues -- 1.04547 1.05017 1.05227 1.06142 1.06440 Alpha virt. eigenvalues -- 1.06870 1.06920 1.07592 1.07951 1.08434 Alpha virt. eigenvalues -- 1.08646 1.09323 1.10970 1.11441 1.12119 Alpha virt. eigenvalues -- 1.12318 1.13313 1.14275 1.14971 1.15142 Alpha virt. eigenvalues -- 1.15757 1.16648 1.17259 1.17708 1.18283 Alpha virt. eigenvalues -- 1.20719 1.21067 1.21489 1.22199 1.22745 Alpha virt. eigenvalues -- 1.24827 1.25871 1.26478 1.27594 1.27867 Alpha virt. eigenvalues -- 1.28245 1.28437 1.28699 1.29294 1.29587 Alpha virt. eigenvalues -- 1.29794 1.30090 1.31121 1.32274 1.32605 Alpha virt. eigenvalues -- 1.33255 1.33880 1.33978 1.35233 1.35646 Alpha virt. eigenvalues -- 1.36328 1.36655 1.37032 1.37369 1.37843 Alpha virt. eigenvalues -- 1.38735 1.38803 1.39501 1.39675 1.39984 Alpha virt. eigenvalues -- 1.40474 1.40994 1.41610 1.42162 1.42596 Alpha virt. eigenvalues -- 1.43885 1.44028 1.44268 1.44594 1.45236 Alpha virt. eigenvalues -- 1.46251 1.46912 1.47061 1.47569 1.49387 Alpha virt. eigenvalues -- 1.49596 1.50237 1.51014 1.51831 1.52519 Alpha virt. eigenvalues -- 1.52983 1.53412 1.54133 1.55178 1.55491 Alpha virt. eigenvalues -- 1.56464 1.56969 1.57713 1.58658 1.60242 Alpha virt. eigenvalues -- 1.60616 1.61040 1.62625 1.63115 1.63600 Alpha virt. eigenvalues -- 1.64033 1.64387 1.65876 1.66290 1.66970 Alpha virt. eigenvalues -- 1.68047 1.68955 1.69101 1.69729 1.70931 Alpha virt. eigenvalues -- 1.71408 1.71703 1.72996 1.73167 1.73736 Alpha virt. eigenvalues -- 1.74057 1.74508 1.74720 1.75237 1.75457 Alpha virt. eigenvalues -- 1.75757 1.76080 1.76660 1.77109 1.77712 Alpha virt. eigenvalues -- 1.78204 1.78465 1.78938 1.79640 1.79822 Alpha virt. eigenvalues -- 1.80436 1.80518 1.80569 1.81703 1.81884 Alpha virt. eigenvalues -- 1.82040 1.82144 1.82472 1.82904 1.83370 Alpha virt. eigenvalues -- 1.83450 1.83671 1.85161 1.86467 1.86520 Alpha virt. eigenvalues -- 1.87117 1.87286 1.88098 1.88319 1.90100 Alpha virt. eigenvalues -- 1.90232 1.90589 1.91077 1.92205 1.92677 Alpha virt. eigenvalues -- 1.93089 1.93611 1.93738 1.94113 1.94431 Alpha virt. eigenvalues -- 1.94841 1.95173 1.95390 1.95863 1.95990 Alpha virt. eigenvalues -- 1.96703 1.97219 1.97550 1.98703 2.00150 Alpha virt. eigenvalues -- 2.00537 2.00953 2.02136 2.02288 2.03599 Alpha virt. eigenvalues -- 2.03707 2.04261 2.04578 2.05028 2.05846 Alpha virt. eigenvalues -- 2.06007 2.06430 2.06906 2.07050 2.08265 Alpha virt. eigenvalues -- 2.08798 2.08870 2.09695 2.10010 2.10179 Alpha virt. eigenvalues -- 2.10690 2.11552 2.11995 2.13437 2.14403 Alpha virt. eigenvalues -- 2.15257 2.15370 2.16485 2.17234 2.18845 Alpha virt. eigenvalues -- 2.20269 2.20508 2.20670 2.21406 2.21514 Alpha virt. eigenvalues -- 2.21606 2.22061 2.22100 2.22382 2.22629 Alpha virt. eigenvalues -- 2.22701 2.22853 2.23494 2.23972 2.25589 Alpha virt. eigenvalues -- 2.25891 2.26147 2.27217 2.27896 2.29379 Alpha virt. eigenvalues -- 2.29718 2.30038 2.30645 2.31365 2.31712 Alpha virt. eigenvalues -- 2.32028 2.32377 2.32732 2.33809 2.34096 Alpha virt. eigenvalues -- 2.35621 2.35877 2.36157 2.36669 2.37095 Alpha virt. eigenvalues -- 2.37840 2.38311 2.38953 2.39761 2.40052 Alpha virt. eigenvalues -- 2.41376 2.41701 2.41929 2.42543 2.43468 Alpha virt. eigenvalues -- 2.43511 2.44179 2.45711 2.45801 2.46580 Alpha virt. eigenvalues -- 2.47657 2.48552 2.49643 2.49734 2.56407 Alpha virt. eigenvalues -- 2.56872 2.57171 2.57837 2.58794 2.59131 Alpha virt. eigenvalues -- 2.60911 2.61204 2.61871 2.62711 2.62773 Alpha virt. eigenvalues -- 2.63239 2.63577 2.64013 2.64550 2.64958 Alpha virt. eigenvalues -- 2.65720 2.67057 2.67608 2.67933 2.68544 Alpha virt. eigenvalues -- 2.69385 2.70831 2.71893 2.72176 2.72845 Alpha virt. eigenvalues -- 2.73262 2.73800 2.74559 2.74806 2.75189 Alpha virt. eigenvalues -- 2.76236 2.81070 2.82113 2.82781 2.83751 Alpha virt. eigenvalues -- 2.85042 2.86861 2.89991 2.90652 2.91502 Alpha virt. eigenvalues -- 2.92299 2.96616 2.97334 2.98058 2.98339 Alpha virt. eigenvalues -- 2.98526 2.99200 2.99247 3.00791 3.01385 Alpha virt. eigenvalues -- 3.01636 3.03674 3.04909 3.05879 3.07205 Alpha virt. eigenvalues -- 3.08268 3.09367 3.10963 3.11959 3.12472 Alpha virt. eigenvalues -- 3.13608 3.15137 3.15412 3.16008 3.17266 Alpha virt. eigenvalues -- 3.17754 3.81472 68.98925 69.01709 69.04752 Alpha virt. eigenvalues -- 88.34518 Condensed to atoms (all electrons): Mulliken charges: 1 1 N -0.582942 2 C -0.034634 3 C 0.586770 4 O -0.526487 5 C -0.400417 6 S -0.359440 7 H 0.357435 8 H 0.179753 9 H 0.180859 10 H 0.189161 11 N -0.604140 12 C -0.059209 13 C 0.559460 14 O -0.531830 15 C -0.410372 16 S -0.366557 17 H 0.371039 18 H 0.168609 19 H 0.174425 20 H 0.198307 21 N -0.608308 22 C -0.013489 23 C 0.570753 24 O -0.501566 25 C -0.399345 26 C 0.311589 27 N -0.572708 28 C -0.068610 29 C 0.235394 30 N -0.431471 31 H 0.367563 32 H 0.187132 33 H 0.201434 34 H 0.198380 35 H 0.388064 36 H 0.186989 37 H 0.220988 38 N -0.632915 39 C -0.042576 40 C 0.558983 41 O -0.531803 42 C -0.383282 43 C 0.304059 44 N -0.573999 45 C -0.063542 46 C 0.228608 47 N -0.428238 48 H 0.386138 49 H 0.195356 50 H 0.184777 51 H 0.190008 52 H 0.385169 53 H 0.185558 54 H 0.215644 55 Zn 0.335427 56 C 0.555359 57 O -0.528806 58 C -0.545147 59 H 0.188921 60 H 0.170680 61 H 0.190506 62 N -0.716029 63 H 0.385245 64 H 0.377829 65 C 0.543587 66 O -0.535488 67 C -0.546376 68 H 0.184219 69 H 0.166711 70 H 0.185455 71 N -0.774856 72 H 0.390794 73 H 0.350909 74 C 0.556120 75 O -0.515644 76 C -0.548291 77 H 0.191189 78 H 0.175339 79 H 0.196845 80 N -0.725325 81 H 0.377790 82 H 0.374971 83 C 0.540264 84 O -0.524032 85 C -0.565130 86 H 0.185337 87 H 0.183354 88 H 0.181742 89 N -0.737896 90 H 0.371374 91 H 0.362529 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.225507 2 C 0.145119 3 C 0.586770 4 O -0.526487 5 C -0.030397 6 S -0.359440 11 N -0.233100 12 C 0.109400 13 C 0.559460 14 O -0.531830 15 C -0.037640 16 S -0.366557 21 N -0.240745 22 C 0.173643 23 C 0.570753 24 O -0.501566 25 C 0.000469 26 C 0.311589 27 N -0.184644 28 C 0.118378 29 C 0.456382 30 N -0.431471 38 N -0.246777 39 C 0.152780 40 C 0.558983 41 O -0.531803 42 C -0.008496 43 C 0.304059 44 N -0.188830 45 C 0.122016 46 C 0.444252 47 N -0.428238 55 Zn 0.335427 56 C 0.555359 57 O -0.528806 58 C 0.004961 62 N 0.047045 65 C 0.543587 66 O -0.535488 67 C -0.009991 71 N -0.033153 74 C 0.556120 75 O -0.515644 76 C 0.015082 80 N 0.027435 83 C 0.540264 84 O -0.524032 85 C -0.014695 89 N -0.003994 Electronic spatial extent (au): = 67227.2864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.9414 Y= -22.6503 Z= -1.8012 Tot= 24.8015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -376.2144 YY= -406.0332 ZZ= -313.5168 XY= 100.2016 XZ= 24.7011 YZ= -98.7019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.9596 YY= -40.7784 ZZ= 51.7380 XY= 100.2016 XZ= 24.7011 YZ= -98.7019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3184.4796 YYY= -4015.6605 ZZZ= -45.0500 XYY= 1457.5279 XXY= -1062.8063 XXZ= 24.7970 XZZ= 860.4834 YZZ= -992.5176 YYZ= -874.6298 XYZ= 249.5614 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -42298.9619 YYYY= -56816.4072 ZZZZ= -6673.2621 XXXY= 2308.3038 XXXZ= -898.1003 YYYX= 6970.1265 YYYZ= -7851.8367 ZZZX= -870.4858 ZZZY= -1037.8170 XXYY= -13778.5447 XXZZ= -7717.1155 YYZZ= -9617.3792 XXYZ= -680.2429 YYXZ= 1751.7344 ZZXY= 46.6283 N-N= 7.587371602751D+03 E-N=-2.294341547958D+04 KE= 3.207783567039D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jan 5 02:11:15 2025, MaxMem= 4026531840 cpu: 3.2 elap: 0.2 (Enter /soft/g16.a03/g16/l9999.exe) 1\1\GINC-QCEXNOD57\FOpt\RB3LYP\Gen\C26H42N12O8S2Zn1\VPEREZ\05-Jan-2025 \0\\#p B3LYP/gen pseudo=read symmetry=none opt scf=(MaxCycle=60,xqc) f req(noraman) int(ultrafinegrid) scrf(solvent=water)\\ethyl anti\\0,1\N ,3.0697376733,4.8343163454,-0.720755416\C,1.8380065467,4.9853015534,-1 .4871848631\C,1.4824282172,6.4758529258,-1.4773442871\O,1.3557774104,7 .0802118232,-0.3966765834\C,0.7022262695,4.1266767417,-0.891722483\S,- 0.820077909,4.1368727667,-1.946339478\H,3.1499130259,5.366685924,0.135 6171562\H,2.0543748286,4.6422696018,-2.5010665679\H,1.0811967058,3.104 3861552,-0.8048631109\H,0.4714054005,4.4864898436,0.1142970001\N,-0.52 47326236,8.9710823353,0.932669114\C,-1.5088300965,8.0232595591,1.45180 08579\C,-0.9152865548,7.1502437521,2.5782390886\O,-1.4374739097,7.1041 076212,3.6924848155\C,-2.088081939,7.2121440067,0.2752297261\S,-3.3319 274359,5.9314971333,0.764444336\H,0.1981966074,8.6015064524,0.31964744 27\H,-2.293502881,8.6137995465,1.9255159799\H,-2.5600017746,7.92534861 73,-0.4084206419\H,-1.2759964035,6.7266426349,-0.2704740616\N,-2.73627 30152,-3.3865262568,2.1725004877\C,-3.1388259415,-2.0109900131,1.92296 61962\C,-3.9630695446,-1.8535333459,0.6307811912\O,-4.7927038447,-0.94 05609546,0.5384573627\C,-1.8695567033,-1.1152921925,1.8976026375\C,-2. 1366234638,0.3422501535,1.7070252136\N,-2.7306222267,1.1499733033,2.66 23999026\C,-1.9056867497,1.1726345936,0.6399655259\C,-2.8488634681,2.3 979466846,2.1596640575\N,-2.3579673501,2.4464592864,0.9289998659\H,-1. 7495277228,-3.602642896,2.2290547199\H,-3.8060989185,-1.6843732251,2.7 265114415\H,-1.3338889422,-1.2809873964,2.8407515957\H,-1.2093742918,- 1.4492482012,1.0901619722\H,-3.0213810908,0.8661226541,3.5894033825\H, -1.4506497335,0.9376948839,-0.3110617231\H,-3.2789265865,3.228579387,2 .6988829341\N,-7.3559521007,0.1421935682,-0.4918915269\C,-7.6951392117 ,0.2801116523,-1.8969308399\C,-8.4707759328,-0.9167940999,-2.487989809 6\O,-8.7365721204,-0.9516390583,-3.6904915079\C,-6.4415431042,0.544594 4905,-2.770368847\C,-5.6793526722,1.7702819475,-2.3855524652\N,-6.0111 209901,3.057025334,-2.7778453385\C,-4.5777711193,1.9232662516,-1.58369 01349\C,-5.1293808983,3.919091845,-2.2233149632\N,-4.242625233,3.26108 50449,-1.4883525531\H,-6.4877433329,-0.3349058431,-0.2452434425\H,-8.3 757667438,1.1351350422,-1.9658082712\H,-5.7662687379,-0.3149137912,-2. 6897141369\H,-6.7703845539,0.5924053796,-3.8122875364\H,-6.7760792869, 3.3177046966,-3.3870819493\H,-4.0268663816,1.1583476589,-1.0586743833\ H,-5.1603122399,4.9876594808,-2.3736072001\Zn,-2.5911296055,4.06333205 94,-0.4206500291\C,4.0554653227,3.9624500535,-1.0759613069\O,3.9855062 395,3.2603167008,-2.0866722923\C,5.2527770314,3.912102678,-0.143016106 9\H,6.1609673824,4.098911658,-0.7243012417\H,5.1996590337,4.633137791, 0.6769119016\H,5.332750361,2.9039061719,0.2766358075\N,1.3583802598,7. 0846720117,-2.6635894293\H,1.4261700868,6.577551663,-3.5345673544\H,1. 0987420678,8.0630030652,-2.700032467\C,-0.5524272436,10.3021066149,1.2 131401201\O,-1.3990227234,10.8236186611,1.944420106\C,0.5407724266,11. 1254748479,0.550215474\H,1.0975779151,11.6641146085,1.3235948629\H,1.2 401588065,10.5275740759,-0.040551502\H,0.0764914285,11.8741638464,-0.1 002280761\N,0.202023753,6.4494970496,2.2592095483\H,0.6907857408,6.567 8479762,1.3744339905\H,0.6601778141,5.9264360132,2.9940123122\C,-3.649 5719776,-4.3122035298,2.601016153\O,-4.8491950468,-4.0445469046,2.6577 821995\C,-3.0911046882,-5.6656354912,2.9945672955\H,-3.6891166069,-6.4 485837368,2.5200976667\H,-2.0412792835,-5.7979061701,2.7202739724\H,-3 .1883095402,-5.7863186615,4.0790879956\N,-3.676363859,-2.7044558273,-0 .3696013175\H,-3.0528975913,-3.4870466552,-0.2269259422\H,-4.195622869 8,-2.6511699793,-1.2360460919\C,-7.9886563066,0.8805291252,0.472427154 \O,-8.9557906991,1.6044738289,0.2276115167\C,-7.4390803845,0.719977952 3,1.8786084937\H,-8.1662449746,0.1656164838,2.4829445296\H,-6.48111436 72,0.196251829,1.9035728068\H,-7.3296006163,1.7115500353,2.3278928077\ N,-8.8325400712,-1.8789007874,-1.6131874492\H,-8.597187079,-1.80976472 25,-0.6338022904\H,-9.3647990401,-2.6738197395,-1.9396686991\\Version= ES64L-G16RevA.03\HF=-3298.6896876\RMSD=8.441e-09\RMSF=6.131e-06\Dipole =3.9112494,-8.9113203,-0.7086494\Quadrupole=-8.1482153,-30.3177523,38. 4659676,74.4974083,18.364637,-73.3824744\PG=Unknown\\@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Leave Link 9999 at Sun Jan 5 02:11:15 2025, MaxMem= 4026531840 cpu: 0.4 elap: 0.1 Job cpu time: 2 days 21 hours 17 minutes 11.9 seconds. Elapsed time: 0 days 3 hours 3 minutes 38.3 seconds. File lengths (MBytes): RWF= 1932 Int= 0 D2E= 0 Chk= 60 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 5 02:11:15 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 Sun Jan 5 02:11:15 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). N,0,3.0697376733,4.8343163454,-0.720755416 C,0,1.8380065467,4.9853015534,-1.4871848631 C,0,1.4824282172,6.4758529258,-1.4773442871 O,0,1.3557774104,7.0802118232,-0.3966765834 C,0,0.7022262695,4.1266767417,-0.891722483 S,0,-0.820077909,4.1368727667,-1.946339478 H,0,3.1499130259,5.366685924,0.1356171562 H,0,2.0543748286,4.6422696018,-2.5010665679 H,0,1.0811967058,3.1043861552,-0.8048631109 H,0,0.4714054005,4.4864898436,0.1142970001 N,0,-0.5247326236,8.9710823353,0.932669114 C,0,-1.5088300965,8.0232595591,1.4518008579 C,0,-0.9152865548,7.1502437521,2.5782390886 O,0,-1.4374739097,7.1041076212,3.6924848155 C,0,-2.088081939,7.2121440067,0.2752297261 S,0,-3.3319274359,5.9314971333,0.764444336 H,0,0.1981966074,8.6015064524,0.3196474427 H,0,-2.293502881,8.6137995465,1.9255159799 H,0,-2.5600017746,7.9253486173,-0.4084206419 H,0,-1.2759964035,6.7266426349,-0.2704740616 N,0,-2.7362730152,-3.3865262568,2.1725004877 C,0,-3.1388259415,-2.0109900131,1.9229661962 C,0,-3.9630695446,-1.8535333459,0.6307811912 O,0,-4.7927038447,-0.9405609546,0.5384573627 C,0,-1.8695567033,-1.1152921925,1.8976026375 C,0,-2.1366234638,0.3422501535,1.7070252136 N,0,-2.7306222267,1.1499733033,2.6623999026 C,0,-1.9056867497,1.1726345936,0.6399655259 C,0,-2.8488634681,2.3979466846,2.1596640575 N,0,-2.3579673501,2.4464592864,0.9289998659 H,0,-1.7495277228,-3.602642896,2.2290547199 H,0,-3.8060989185,-1.6843732251,2.7265114415 H,0,-1.3338889422,-1.2809873964,2.8407515957 H,0,-1.2093742918,-1.4492482012,1.0901619722 H,0,-3.0213810908,0.8661226541,3.5894033825 H,0,-1.4506497335,0.9376948839,-0.3110617231 H,0,-3.2789265865,3.228579387,2.6988829341 N,0,-7.3559521007,0.1421935682,-0.4918915269 C,0,-7.6951392117,0.2801116523,-1.8969308399 C,0,-8.4707759328,-0.9167940999,-2.4879898096 O,0,-8.7365721204,-0.9516390583,-3.6904915079 C,0,-6.4415431042,0.5445944905,-2.770368847 C,0,-5.6793526722,1.7702819475,-2.3855524652 N,0,-6.0111209901,3.057025334,-2.7778453385 C,0,-4.5777711193,1.9232662516,-1.5836901349 C,0,-5.1293808983,3.919091845,-2.2233149632 N,0,-4.242625233,3.2610850449,-1.4883525531 H,0,-6.4877433329,-0.3349058431,-0.2452434425 H,0,-8.3757667438,1.1351350422,-1.9658082712 H,0,-5.7662687379,-0.3149137912,-2.6897141369 H,0,-6.7703845539,0.5924053796,-3.8122875364 H,0,-6.7760792869,3.3177046966,-3.3870819493 H,0,-4.0268663816,1.1583476589,-1.0586743833 H,0,-5.1603122399,4.9876594808,-2.3736072001 Zn,0,-2.5911296055,4.0633320594,-0.4206500291 C,0,4.0554653227,3.9624500535,-1.0759613069 O,0,3.9855062395,3.2603167008,-2.0866722923 C,0,5.2527770314,3.912102678,-0.1430161069 H,0,6.1609673824,4.098911658,-0.7243012417 H,0,5.1996590337,4.633137791,0.6769119016 H,0,5.332750361,2.9039061719,0.2766358075 N,0,1.3583802598,7.0846720117,-2.6635894293 H,0,1.4261700868,6.577551663,-3.5345673544 H,0,1.0987420678,8.0630030652,-2.700032467 C,0,-0.5524272436,10.3021066149,1.2131401201 O,0,-1.3990227234,10.8236186611,1.944420106 C,0,0.5407724266,11.1254748479,0.550215474 H,0,1.0975779151,11.6641146085,1.3235948629 H,0,1.2401588065,10.5275740759,-0.040551502 H,0,0.0764914285,11.8741638464,-0.1002280761 N,0,0.202023753,6.4494970496,2.2592095483 H,0,0.6907857408,6.5678479762,1.3744339905 H,0,0.6601778141,5.9264360132,2.9940123122 C,0,-3.6495719776,-4.3122035298,2.601016153 O,0,-4.8491950468,-4.0445469046,2.6577821995 C,0,-3.0911046882,-5.6656354912,2.9945672955 H,0,-3.6891166069,-6.4485837368,2.5200976667 H,0,-2.0412792835,-5.7979061701,2.7202739724 H,0,-3.1883095402,-5.7863186615,4.0790879956 N,0,-3.676363859,-2.7044558273,-0.3696013175 H,0,-3.0528975913,-3.4870466552,-0.2269259422 H,0,-4.1956228698,-2.6511699793,-1.2360460919 C,0,-7.9886563066,0.8805291252,0.472427154 O,0,-8.9557906991,1.6044738289,0.2276115167 C,0,-7.4390803845,0.7199779523,1.8786084937 H,0,-8.1662449746,0.1656164838,2.4829445296 H,0,-6.4811143672,0.196251829,1.9035728068 H,0,-7.3296006163,1.7115500353,2.3278928077 N,0,-8.8325400712,-1.8789007874,-1.6131874492 H,0,-8.597187079,-1.8097647225,-0.6338022904 H,0,-9.3647990401,-2.6738197395,-1.9396686991 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 91 NQM= 91 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 14 12 12 16 12 32 1 1 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 2 0 0 0 0 0 1 1 1 1 AtZEff= 4.5500000 3.6000000 3.6000000 5.6000000 3.6000000 13.6000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 7.0000000 6.0000000 6.0000000 8.0000000 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 14 12 12 16 12 32 1 1 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 2 0 0 0 0 0 1 1 1 1 AtZEff= 4.5500000 3.6000000 3.6000000 5.6000000 3.6000000 13.6000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 7.0000000 6.0000000 6.0000000 8.0000000 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 14 12 12 16 12 12 14 12 12 14 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 NucSpn= 2 0 0 0 0 0 2 0 0 2 AtZEff= 4.5500000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 2.0440000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 0.0000000 0.4037610 AtZNuc= 7.0000000 6.0000000 6.0000000 8.0000000 6.0000000 6.0000000 7.0000000 6.0000000 6.0000000 7.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 1 1 1 1 1 14 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 1 1 1 1 1 1 1 2 0 0 AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 7.0000000 6.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 12 14 12 12 14 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 2 0 0 2 1 1 1 AtZEff= 5.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 7.0000000 6.0000000 6.0000000 7.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 64 12 16 12 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 63.9291454 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 NucSpn= 1 1 1 1 0 0 0 0 1 1 AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 19.0500000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 30.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 14 1 1 12 16 12 1 1 1 AtmWgt= 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 2 1 1 0 0 0 1 1 1 AtZEff= 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 7.0000000 1.0000000 1.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 14 1 1 12 16 12 1 1 1 14 AtmWgt= 14.0030740 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 NucSpn= 2 1 1 0 0 0 1 1 1 2 AtZEff= 4.5500000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 0.4037610 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 AtZNuc= 7.0000000 1.0000000 1.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 7.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 1 12 16 12 1 1 1 14 1 AtmWgt= 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 NucSpn= 1 1 0 0 0 1 1 1 2 1 AtZEff= 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 7.0000000 1.0000000 Atom 91 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= 1.0000000 NQMom= 0.0000000 NMagM= 2.7928460 AtZNuc= 1.0000000 Leave Link 101 at Sun Jan 5 02:11:15 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) 1.4586 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0115 calculate D2E/DX2 analytically ! ! R3 R(1,56) 1.3631 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5324 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5433 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.092 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.2446 calculate D2E/DX2 analytically ! ! R8 R(3,62) 1.3391 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.852 calculate D2E/DX2 analytically ! ! R10 R(5,9) 1.0937 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0931 calculate D2E/DX2 analytically ! ! R12 R(6,55) 2.3388 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4616 calculate D2E/DX2 analytically ! ! R14 R(11,17) 1.0174 calculate D2E/DX2 analytically ! ! R15 R(11,65) 1.3605 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.5438 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.542 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0903 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.2314 calculate D2E/DX2 analytically ! ! R20 R(13,71) 1.3569 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.8511 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.0949 calculate D2E/DX2 analytically ! ! R23 R(15,20) 1.0922 calculate D2E/DX2 analytically ! ! R24 R(16,55) 2.3331 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.4548 calculate D2E/DX2 analytically ! ! R26 R(21,31) 1.0117 calculate D2E/DX2 analytically ! ! R27 R(21,74) 1.3692 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.5408 calculate D2E/DX2 analytically ! ! R29 R(22,25) 1.5537 calculate D2E/DX2 analytically ! ! R30 R(22,32) 1.0944 calculate D2E/DX2 analytically ! ! R31 R(23,24) 1.2371 calculate D2E/DX2 analytically ! ! R32 R(23,80) 1.3443 calculate D2E/DX2 analytically ! ! R33 R(25,26) 1.494 calculate D2E/DX2 analytically ! ! R34 R(25,33) 1.0972 calculate D2E/DX2 analytically ! ! R35 R(25,34) 1.0951 calculate D2E/DX2 analytically ! ! R36 R(26,27) 1.3849 calculate D2E/DX2 analytically ! ! R37 R(26,28) 1.3717 calculate D2E/DX2 analytically ! ! R38 R(27,29) 1.3506 calculate D2E/DX2 analytically ! ! R39 R(27,35) 1.0121 calculate D2E/DX2 analytically ! ! R40 R(28,30) 1.3823 calculate D2E/DX2 analytically ! ! R41 R(28,36) 1.0801 calculate D2E/DX2 analytically ! ! R42 R(29,30) 1.3258 calculate D2E/DX2 analytically ! ! R43 R(29,37) 1.0797 calculate D2E/DX2 analytically ! ! R44 R(30,55) 2.119 calculate D2E/DX2 analytically ! ! R45 R(38,39) 1.452 calculate D2E/DX2 analytically ! ! R46 R(38,48) 1.0209 calculate D2E/DX2 analytically ! ! R47 R(38,83) 1.3694 calculate D2E/DX2 analytically ! ! R48 R(39,40) 1.5439 calculate D2E/DX2 analytically ! ! R49 R(39,42) 1.5506 calculate D2E/DX2 analytically ! ! R50 R(39,49) 1.095 calculate D2E/DX2 analytically ! ! R51 R(40,41) 1.232 calculate D2E/DX2 analytically ! ! R52 R(40,89) 1.3497 calculate D2E/DX2 analytically ! ! R53 R(42,43) 1.4938 calculate D2E/DX2 analytically ! ! R54 R(42,50) 1.096 calculate D2E/DX2 analytically ! ! R55 R(42,51) 1.0936 calculate D2E/DX2 analytically ! ! R56 R(43,44) 1.3855 calculate D2E/DX2 analytically ! ! R57 R(43,45) 1.3711 calculate D2E/DX2 analytically ! ! R58 R(44,46) 1.3521 calculate D2E/DX2 analytically ! ! R59 R(44,52) 1.0121 calculate D2E/DX2 analytically ! ! R60 R(45,47) 1.3825 calculate D2E/DX2 analytically ! ! R61 R(45,53) 1.079 calculate D2E/DX2 analytically ! ! R62 R(46,47) 1.3265 calculate D2E/DX2 analytically ! ! R63 R(46,54) 1.0795 calculate D2E/DX2 analytically ! ! R64 R(47,55) 2.1239 calculate D2E/DX2 analytically ! ! R65 R(56,57) 1.2326 calculate D2E/DX2 analytically ! ! R66 R(56,58) 1.5187 calculate D2E/DX2 analytically ! ! R67 R(58,59) 1.0943 calculate D2E/DX2 analytically ! ! R68 R(58,60) 1.0932 calculate D2E/DX2 analytically ! ! R69 R(58,61) 1.095 calculate D2E/DX2 analytically ! ! R70 R(62,63) 1.0101 calculate D2E/DX2 analytically ! ! R71 R(62,64) 1.0129 calculate D2E/DX2 analytically ! ! R72 R(65,66) 1.2343 calculate D2E/DX2 analytically ! ! R73 R(65,67) 1.5207 calculate D2E/DX2 analytically ! ! R74 R(67,68) 1.0947 calculate D2E/DX2 analytically ! ! R75 R(67,69) 1.0934 calculate D2E/DX2 analytically ! ! R76 R(67,70) 1.0951 calculate D2E/DX2 analytically ! ! R77 R(71,72) 1.0177 calculate D2E/DX2 analytically ! ! R78 R(71,73) 1.0116 calculate D2E/DX2 analytically ! ! R79 R(74,75) 1.2304 calculate D2E/DX2 analytically ! ! R80 R(74,76) 1.5161 calculate D2E/DX2 analytically ! ! R81 R(76,77) 1.0935 calculate D2E/DX2 analytically ! ! R82 R(76,78) 1.0931 calculate D2E/DX2 analytically ! ! R83 R(76,79) 1.0955 calculate D2E/DX2 analytically ! ! R84 R(80,81) 1.0107 calculate D2E/DX2 analytically ! ! R85 R(80,82) 1.0115 calculate D2E/DX2 analytically ! ! R86 R(83,84) 1.2326 calculate D2E/DX2 analytically ! ! R87 R(83,85) 1.5183 calculate D2E/DX2 analytically ! ! R88 R(85,86) 1.096 calculate D2E/DX2 analytically ! ! R89 R(85,87) 1.0921 calculate D2E/DX2 analytically ! ! R90 R(85,88) 1.0941 calculate D2E/DX2 analytically ! ! R91 R(89,90) 1.0096 calculate D2E/DX2 analytically ! ! R92 R(89,91) 1.0108 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 117.2143 calculate D2E/DX2 analytically ! ! A2 A(2,1,56) 122.6825 calculate D2E/DX2 analytically ! ! A3 A(7,1,56) 119.9955 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.0538 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 111.1711 calculate D2E/DX2 analytically ! ! A6 A(1,2,8) 106.7407 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.5869 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 110.9463 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 109.2255 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.0988 calculate D2E/DX2 analytically ! ! A11 A(2,3,62) 117.2601 calculate D2E/DX2 analytically ! ! A12 A(4,3,62) 122.6123 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 112.4675 calculate D2E/DX2 analytically ! ! A14 A(2,5,9) 107.197 calculate D2E/DX2 analytically ! ! A15 A(2,5,10) 109.1094 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 109.584 calculate D2E/DX2 analytically ! ! A17 A(6,5,10) 110.4088 calculate D2E/DX2 analytically ! ! A18 A(9,5,10) 107.9238 calculate D2E/DX2 analytically ! ! A19 A(5,6,55) 104.5253 calculate D2E/DX2 analytically ! ! A20 A(12,11,17) 117.1864 calculate D2E/DX2 analytically ! ! A21 A(12,11,65) 123.1948 calculate D2E/DX2 analytically ! ! A22 A(17,11,65) 119.6087 calculate D2E/DX2 analytically ! ! A23 A(11,12,13) 111.5312 calculate D2E/DX2 analytically ! ! A24 A(11,12,15) 108.846 calculate D2E/DX2 analytically ! ! A25 A(11,12,18) 106.7162 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 113.8099 calculate D2E/DX2 analytically ! ! A27 A(13,12,18) 105.4238 calculate D2E/DX2 analytically ! ! A28 A(15,12,18) 110.2464 calculate D2E/DX2 analytically ! ! A29 A(12,13,14) 121.2239 calculate D2E/DX2 analytically ! ! A30 A(12,13,71) 115.9169 calculate D2E/DX2 analytically ! ! A31 A(14,13,71) 122.8592 calculate D2E/DX2 analytically ! ! A32 A(12,15,16) 114.4992 calculate D2E/DX2 analytically ! ! A33 A(12,15,19) 107.1997 calculate D2E/DX2 analytically ! ! A34 A(12,15,20) 109.6172 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 109.0295 calculate D2E/DX2 analytically ! ! A36 A(16,15,20) 108.9123 calculate D2E/DX2 analytically ! ! A37 A(19,15,20) 107.3407 calculate D2E/DX2 analytically ! ! A38 A(15,16,55) 101.9097 calculate D2E/DX2 analytically ! ! A39 A(22,21,31) 118.7797 calculate D2E/DX2 analytically ! ! A40 A(22,21,74) 120.5548 calculate D2E/DX2 analytically ! ! A41 A(31,21,74) 119.2529 calculate D2E/DX2 analytically ! ! A42 A(21,22,23) 112.8618 calculate D2E/DX2 analytically ! ! A43 A(21,22,25) 108.774 calculate D2E/DX2 analytically ! ! A44 A(21,22,32) 108.9638 calculate D2E/DX2 analytically ! ! A45 A(23,22,25) 111.3722 calculate D2E/DX2 analytically ! ! A46 A(23,22,32) 105.0177 calculate D2E/DX2 analytically ! ! A47 A(25,22,32) 109.7579 calculate D2E/DX2 analytically ! ! A48 A(22,23,24) 119.7874 calculate D2E/DX2 analytically ! ! A49 A(22,23,80) 116.4453 calculate D2E/DX2 analytically ! ! A50 A(24,23,80) 123.6875 calculate D2E/DX2 analytically ! ! A51 A(22,25,26) 114.7381 calculate D2E/DX2 analytically ! ! A52 A(22,25,33) 107.3217 calculate D2E/DX2 analytically ! ! A53 A(22,25,34) 109.1906 calculate D2E/DX2 analytically ! ! A54 A(26,25,33) 110.1355 calculate D2E/DX2 analytically ! ! A55 A(26,25,34) 108.1322 calculate D2E/DX2 analytically ! ! A56 A(33,25,34) 107.062 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 123.8945 calculate D2E/DX2 analytically ! ! A58 A(25,26,28) 131.28 calculate D2E/DX2 analytically ! ! A59 A(27,26,28) 104.8199 calculate D2E/DX2 analytically ! ! A60 A(26,27,29) 108.6434 calculate D2E/DX2 analytically ! ! A61 A(26,27,35) 126.2606 calculate D2E/DX2 analytically ! ! A62 A(29,27,35) 125.0923 calculate D2E/DX2 analytically ! ! A63 A(26,28,30) 109.8846 calculate D2E/DX2 analytically ! ! A64 A(26,28,36) 128.6226 calculate D2E/DX2 analytically ! ! A65 A(30,28,36) 121.4923 calculate D2E/DX2 analytically ! ! A66 A(27,29,30) 110.2978 calculate D2E/DX2 analytically ! ! A67 A(27,29,37) 124.0454 calculate D2E/DX2 analytically ! ! A68 A(30,29,37) 125.6557 calculate D2E/DX2 analytically ! ! A69 A(28,30,29) 106.3505 calculate D2E/DX2 analytically ! ! A70 A(28,30,55) 127.2995 calculate D2E/DX2 analytically ! ! A71 A(29,30,55) 125.3367 calculate D2E/DX2 analytically ! ! A72 A(39,38,48) 118.4796 calculate D2E/DX2 analytically ! ! A73 A(39,38,83) 121.4846 calculate D2E/DX2 analytically ! ! A74 A(48,38,83) 118.343 calculate D2E/DX2 analytically ! ! A75 A(38,39,40) 114.4684 calculate D2E/DX2 analytically ! ! A76 A(38,39,42) 111.8654 calculate D2E/DX2 analytically ! ! A77 A(38,39,49) 106.2744 calculate D2E/DX2 analytically ! ! A78 A(40,39,42) 108.8294 calculate D2E/DX2 analytically ! ! A79 A(40,39,49) 105.6044 calculate D2E/DX2 analytically ! ! A80 A(42,39,49) 109.5055 calculate D2E/DX2 analytically ! ! A81 A(39,40,41) 120.2638 calculate D2E/DX2 analytically ! ! A82 A(39,40,89) 116.0489 calculate D2E/DX2 analytically ! ! A83 A(41,40,89) 123.6841 calculate D2E/DX2 analytically ! ! A84 A(39,42,43) 114.0392 calculate D2E/DX2 analytically ! ! A85 A(39,42,50) 108.8379 calculate D2E/DX2 analytically ! ! A86 A(39,42,51) 107.5189 calculate D2E/DX2 analytically ! ! A87 A(43,42,50) 108.0679 calculate D2E/DX2 analytically ! ! A88 A(43,42,51) 111.2839 calculate D2E/DX2 analytically ! ! A89 A(50,42,51) 106.8372 calculate D2E/DX2 analytically ! ! A90 A(42,43,44) 124.5355 calculate D2E/DX2 analytically ! ! A91 A(42,43,45) 130.7055 calculate D2E/DX2 analytically ! ! A92 A(44,43,45) 104.7352 calculate D2E/DX2 analytically ! ! A93 A(43,44,46) 108.6538 calculate D2E/DX2 analytically ! ! A94 A(43,44,52) 126.2021 calculate D2E/DX2 analytically ! ! A95 A(46,44,52) 125.1396 calculate D2E/DX2 analytically ! ! A96 A(43,45,47) 110.065 calculate D2E/DX2 analytically ! ! A97 A(43,45,53) 128.0014 calculate D2E/DX2 analytically ! ! A98 A(47,45,53) 121.9173 calculate D2E/DX2 analytically ! ! A99 A(44,46,47) 110.2994 calculate D2E/DX2 analytically ! ! A100 A(44,46,54) 123.7332 calculate D2E/DX2 analytically ! ! A101 A(47,46,54) 125.9672 calculate D2E/DX2 analytically ! ! A102 A(45,47,46) 106.2465 calculate D2E/DX2 analytically ! ! A103 A(45,47,55) 126.0647 calculate D2E/DX2 analytically ! ! A104 A(46,47,55) 127.6607 calculate D2E/DX2 analytically ! ! A105 A(6,55,16) 123.1362 calculate D2E/DX2 analytically ! ! A106 A(6,55,30) 110.865 calculate D2E/DX2 analytically ! ! A107 A(6,55,47) 105.8287 calculate D2E/DX2 analytically ! ! A108 A(16,55,30) 108.8077 calculate D2E/DX2 analytically ! ! A109 A(16,55,47) 108.114 calculate D2E/DX2 analytically ! ! A110 A(30,55,47) 96.7496 calculate D2E/DX2 analytically ! ! A111 A(1,56,57) 122.4777 calculate D2E/DX2 analytically ! ! A112 A(1,56,58) 115.5467 calculate D2E/DX2 analytically ! ! A113 A(57,56,58) 121.9756 calculate D2E/DX2 analytically ! ! A114 A(56,58,59) 108.8025 calculate D2E/DX2 analytically ! ! A115 A(56,58,60) 113.6148 calculate D2E/DX2 analytically ! ! A116 A(56,58,61) 108.877 calculate D2E/DX2 analytically ! ! A117 A(59,58,60) 109.0345 calculate D2E/DX2 analytically ! ! A118 A(59,58,61) 107.4657 calculate D2E/DX2 analytically ! ! A119 A(60,58,61) 108.869 calculate D2E/DX2 analytically ! ! A120 A(3,62,63) 121.9614 calculate D2E/DX2 analytically ! ! A121 A(3,62,64) 119.6544 calculate D2E/DX2 analytically ! ! A122 A(63,62,64) 118.1058 calculate D2E/DX2 analytically ! ! A123 A(11,65,66) 123.3295 calculate D2E/DX2 analytically ! ! A124 A(11,65,67) 115.1633 calculate D2E/DX2 analytically ! ! A125 A(66,65,67) 121.5062 calculate D2E/DX2 analytically ! ! A126 A(65,67,68) 108.911 calculate D2E/DX2 analytically ! ! A127 A(65,67,69) 113.5328 calculate D2E/DX2 analytically ! ! A128 A(65,67,70) 108.9249 calculate D2E/DX2 analytically ! ! A129 A(68,67,69) 108.9913 calculate D2E/DX2 analytically ! ! A130 A(68,67,70) 107.3906 calculate D2E/DX2 analytically ! ! A131 A(69,67,70) 108.9119 calculate D2E/DX2 analytically ! ! A132 A(13,71,72) 122.6703 calculate D2E/DX2 analytically ! ! A133 A(13,71,73) 117.9791 calculate D2E/DX2 analytically ! ! A134 A(72,71,73) 118.3006 calculate D2E/DX2 analytically ! ! A135 A(21,74,75) 121.1791 calculate D2E/DX2 analytically ! ! A136 A(21,74,76) 116.0452 calculate D2E/DX2 analytically ! ! A137 A(75,74,76) 122.7757 calculate D2E/DX2 analytically ! ! A138 A(74,76,77) 108.9717 calculate D2E/DX2 analytically ! ! A139 A(74,76,78) 113.3696 calculate D2E/DX2 analytically ! ! A140 A(74,76,79) 108.8219 calculate D2E/DX2 analytically ! ! A141 A(77,76,78) 109.2511 calculate D2E/DX2 analytically ! ! A142 A(77,76,79) 107.5861 calculate D2E/DX2 analytically ! ! A143 A(78,76,79) 108.6807 calculate D2E/DX2 analytically ! ! A144 A(23,80,81) 121.1079 calculate D2E/DX2 analytically ! ! A145 A(23,80,82) 119.6444 calculate D2E/DX2 analytically ! ! A146 A(81,80,82) 118.5789 calculate D2E/DX2 analytically ! ! A147 A(38,83,84) 122.6359 calculate D2E/DX2 analytically ! ! A148 A(38,83,85) 115.3363 calculate D2E/DX2 analytically ! ! A149 A(84,83,85) 122.0098 calculate D2E/DX2 analytically ! ! A150 A(83,85,86) 108.9054 calculate D2E/DX2 analytically ! ! A151 A(83,85,87) 112.9178 calculate D2E/DX2 analytically ! ! A152 A(83,85,88) 108.7058 calculate D2E/DX2 analytically ! ! A153 A(86,85,87) 109.0754 calculate D2E/DX2 analytically ! ! A154 A(86,85,88) 107.3588 calculate D2E/DX2 analytically ! ! A155 A(87,85,88) 109.7227 calculate D2E/DX2 analytically ! ! A156 A(40,89,90) 121.1592 calculate D2E/DX2 analytically ! ! A157 A(40,89,91) 119.495 calculate D2E/DX2 analytically ! ! A158 A(90,89,91) 119.3338 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 41.8729 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -80.2335 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,8) 160.7383 calculate D2E/DX2 analytically ! ! D4 D(56,1,2,3) -141.9061 calculate D2E/DX2 analytically ! ! D5 D(56,1,2,5) 95.9875 calculate D2E/DX2 analytically ! ! D6 D(56,1,2,8) -23.0407 calculate D2E/DX2 analytically ! ! D7 D(2,1,56,57) 1.5422 calculate D2E/DX2 analytically ! ! D8 D(2,1,56,58) -178.5299 calculate D2E/DX2 analytically ! ! D9 D(7,1,56,57) 177.6617 calculate D2E/DX2 analytically ! ! D10 D(7,1,56,58) -2.4105 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -55.6147 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,62) 122.4863 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,4) 66.2309 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,62) -115.6681 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) -171.7206 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,62) 6.3805 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,6) -173.3673 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,9) -52.8575 calculate D2E/DX2 analytically ! ! D19 D(1,2,5,10) 63.7688 calculate D2E/DX2 analytically ! ! D20 D(3,2,5,6) 67.1964 calculate D2E/DX2 analytically ! ! D21 D(3,2,5,9) -172.2939 calculate D2E/DX2 analytically ! ! D22 D(3,2,5,10) -55.6676 calculate D2E/DX2 analytically ! ! D23 D(8,2,5,6) -55.8384 calculate D2E/DX2 analytically ! ! D24 D(8,2,5,9) 64.6713 calculate D2E/DX2 analytically ! ! D25 D(8,2,5,10) -178.7024 calculate D2E/DX2 analytically ! ! D26 D(2,3,62,63) 4.4672 calculate D2E/DX2 analytically ! ! D27 D(2,3,62,64) 178.2894 calculate D2E/DX2 analytically ! ! D28 D(4,3,62,63) -177.4833 calculate D2E/DX2 analytically ! ! D29 D(4,3,62,64) -3.6611 calculate D2E/DX2 analytically ! ! D30 D(2,5,6,55) -144.7622 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,55) 96.113 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,55) -22.631 calculate D2E/DX2 analytically ! ! D33 D(5,6,55,16) 78.5476 calculate D2E/DX2 analytically ! ! D34 D(5,6,55,30) -52.8167 calculate D2E/DX2 analytically ! ! D35 D(5,6,55,47) -156.6326 calculate D2E/DX2 analytically ! ! D36 D(17,11,12,13) 75.5377 calculate D2E/DX2 analytically ! ! D37 D(17,11,12,15) -50.8494 calculate D2E/DX2 analytically ! ! D38 D(17,11,12,18) -169.8162 calculate D2E/DX2 analytically ! ! D39 D(65,11,12,13) -105.6289 calculate D2E/DX2 analytically ! ! D40 D(65,11,12,15) 127.984 calculate D2E/DX2 analytically ! ! D41 D(65,11,12,18) 9.0172 calculate D2E/DX2 analytically ! ! D42 D(12,11,65,66) 1.0213 calculate D2E/DX2 analytically ! ! D43 D(12,11,65,67) -178.6197 calculate D2E/DX2 analytically ! ! D44 D(17,11,65,66) 179.8277 calculate D2E/DX2 analytically ! ! D45 D(17,11,65,67) 0.1867 calculate D2E/DX2 analytically ! ! D46 D(11,12,13,14) 123.6639 calculate D2E/DX2 analytically ! ! D47 D(11,12,13,71) -56.365 calculate D2E/DX2 analytically ! ! D48 D(15,12,13,14) -112.7178 calculate D2E/DX2 analytically ! ! D49 D(15,12,13,71) 67.2533 calculate D2E/DX2 analytically ! ! D50 D(18,12,13,14) 8.221 calculate D2E/DX2 analytically ! ! D51 D(18,12,13,71) -171.8079 calculate D2E/DX2 analytically ! ! D52 D(11,12,15,16) 178.7408 calculate D2E/DX2 analytically ! ! D53 D(11,12,15,19) -60.1847 calculate D2E/DX2 analytically ! ! D54 D(11,12,15,20) 56.0188 calculate D2E/DX2 analytically ! ! D55 D(13,12,15,16) 53.6772 calculate D2E/DX2 analytically ! ! D56 D(13,12,15,19) 174.7517 calculate D2E/DX2 analytically ! ! D57 D(13,12,15,20) -69.0448 calculate D2E/DX2 analytically ! ! D58 D(18,12,15,16) -64.5259 calculate D2E/DX2 analytically ! ! D59 D(18,12,15,19) 56.5486 calculate D2E/DX2 analytically ! ! D60 D(18,12,15,20) 172.7521 calculate D2E/DX2 analytically ! ! D61 D(12,13,71,72) 7.0554 calculate D2E/DX2 analytically ! ! D62 D(12,13,71,73) 175.1262 calculate D2E/DX2 analytically ! ! D63 D(14,13,71,72) -172.974 calculate D2E/DX2 analytically ! ! D64 D(14,13,71,73) -4.9032 calculate D2E/DX2 analytically ! ! D65 D(12,15,16,55) -132.7087 calculate D2E/DX2 analytically ! ! D66 D(19,15,16,55) 107.2303 calculate D2E/DX2 analytically ! ! D67 D(20,15,16,55) -9.606 calculate D2E/DX2 analytically ! ! D68 D(15,16,55,6) -5.3241 calculate D2E/DX2 analytically ! ! D69 D(15,16,55,30) 126.871 calculate D2E/DX2 analytically ! ! D70 D(15,16,55,47) -129.1218 calculate D2E/DX2 analytically ! ! D71 D(31,21,22,23) 119.9682 calculate D2E/DX2 analytically ! ! D72 D(31,21,22,25) -4.1595 calculate D2E/DX2 analytically ! ! D73 D(31,21,22,32) -123.7857 calculate D2E/DX2 analytically ! ! D74 D(74,21,22,23) -73.6952 calculate D2E/DX2 analytically ! ! D75 D(74,21,22,25) 162.1772 calculate D2E/DX2 analytically ! ! D76 D(74,21,22,32) 42.551 calculate D2E/DX2 analytically ! ! D77 D(22,21,74,75) 7.3299 calculate D2E/DX2 analytically ! ! D78 D(22,21,74,76) -172.6394 calculate D2E/DX2 analytically ! ! D79 D(31,21,74,75) 173.6025 calculate D2E/DX2 analytically ! ! D80 D(31,21,74,76) -6.3667 calculate D2E/DX2 analytically ! ! D81 D(21,22,23,24) 151.5584 calculate D2E/DX2 analytically ! ! D82 D(21,22,23,80) -31.5717 calculate D2E/DX2 analytically ! ! D83 D(25,22,23,24) -85.7535 calculate D2E/DX2 analytically ! ! D84 D(25,22,23,80) 91.1163 calculate D2E/DX2 analytically ! ! D85 D(32,22,23,24) 32.9864 calculate D2E/DX2 analytically ! ! D86 D(32,22,23,80) -150.1437 calculate D2E/DX2 analytically ! ! D87 D(21,22,25,26) -177.524 calculate D2E/DX2 analytically ! ! D88 D(21,22,25,33) -54.7905 calculate D2E/DX2 analytically ! ! D89 D(21,22,25,34) 60.9299 calculate D2E/DX2 analytically ! ! D90 D(23,22,25,26) 57.4696 calculate D2E/DX2 analytically ! ! D91 D(23,22,25,33) -179.7969 calculate D2E/DX2 analytically ! ! D92 D(23,22,25,34) -64.0765 calculate D2E/DX2 analytically ! ! D93 D(32,22,25,26) -58.3935 calculate D2E/DX2 analytically ! ! D94 D(32,22,25,33) 64.34 calculate D2E/DX2 analytically ! ! D95 D(32,22,25,34) -179.9396 calculate D2E/DX2 analytically ! ! D96 D(22,23,80,81) 8.7858 calculate D2E/DX2 analytically ! ! D97 D(22,23,80,82) 179.2801 calculate D2E/DX2 analytically ! ! D98 D(24,23,80,81) -174.4791 calculate D2E/DX2 analytically ! ! D99 D(24,23,80,82) -3.9848 calculate D2E/DX2 analytically ! ! D100 D(22,25,26,27) 69.9237 calculate D2E/DX2 analytically ! ! D101 D(22,25,26,28) -109.0841 calculate D2E/DX2 analytically ! ! D102 D(33,25,26,27) -51.281 calculate D2E/DX2 analytically ! ! D103 D(33,25,26,28) 129.7111 calculate D2E/DX2 analytically ! ! D104 D(34,25,26,27) -167.9544 calculate D2E/DX2 analytically ! ! D105 D(34,25,26,28) 13.0377 calculate D2E/DX2 analytically ! ! D106 D(25,26,27,29) -178.6973 calculate D2E/DX2 analytically ! ! D107 D(25,26,27,35) 1.9794 calculate D2E/DX2 analytically ! ! D108 D(28,26,27,29) 0.5315 calculate D2E/DX2 analytically ! ! D109 D(28,26,27,35) -178.7918 calculate D2E/DX2 analytically ! ! D110 D(25,26,28,30) 178.529 calculate D2E/DX2 analytically ! ! D111 D(25,26,28,36) -1.2074 calculate D2E/DX2 analytically ! ! D112 D(27,26,28,30) -0.6192 calculate D2E/DX2 analytically ! ! D113 D(27,26,28,36) 179.6444 calculate D2E/DX2 analytically ! ! D114 D(26,27,29,30) -0.2559 calculate D2E/DX2 analytically ! ! D115 D(26,27,29,37) -179.9021 calculate D2E/DX2 analytically ! ! D116 D(35,27,29,30) 179.0772 calculate D2E/DX2 analytically ! ! D117 D(35,27,29,37) -0.569 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,29) 0.4794 calculate D2E/DX2 analytically ! ! D119 D(26,28,30,55) -168.3987 calculate D2E/DX2 analytically ! ! D120 D(36,28,30,29) -179.7621 calculate D2E/DX2 analytically ! ! D121 D(36,28,30,55) 11.3598 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,28) -0.1322 calculate D2E/DX2 analytically ! ! D123 D(27,29,30,55) 169.0259 calculate D2E/DX2 analytically ! ! D124 D(37,29,30,28) 179.507 calculate D2E/DX2 analytically ! ! D125 D(37,29,30,55) -11.3349 calculate D2E/DX2 analytically ! ! D126 D(28,30,55,6) -39.805 calculate D2E/DX2 analytically ! ! D127 D(28,30,55,16) -178.2057 calculate D2E/DX2 analytically ! ! D128 D(28,30,55,47) 70.0143 calculate D2E/DX2 analytically ! ! D129 D(29,30,55,6) 153.3095 calculate D2E/DX2 analytically ! ! D130 D(29,30,55,16) 14.9088 calculate D2E/DX2 analytically ! ! D131 D(29,30,55,47) -96.8712 calculate D2E/DX2 analytically ! ! D132 D(48,38,39,40) 87.1298 calculate D2E/DX2 analytically ! ! D133 D(48,38,39,42) -37.2515 calculate D2E/DX2 analytically ! ! D134 D(48,38,39,49) -156.7203 calculate D2E/DX2 analytically ! ! D135 D(83,38,39,40) -107.9439 calculate D2E/DX2 analytically ! ! D136 D(83,38,39,42) 127.6747 calculate D2E/DX2 analytically ! ! D137 D(83,38,39,49) 8.2059 calculate D2E/DX2 analytically ! ! D138 D(39,38,83,84) 6.9053 calculate D2E/DX2 analytically ! ! D139 D(39,38,83,85) -174.6111 calculate D2E/DX2 analytically ! ! D140 D(48,38,83,84) 171.8514 calculate D2E/DX2 analytically ! ! D141 D(48,38,83,85) -9.6649 calculate D2E/DX2 analytically ! ! D142 D(38,39,40,41) -175.2668 calculate D2E/DX2 analytically ! ! D143 D(38,39,40,89) 5.3567 calculate D2E/DX2 analytically ! ! D144 D(42,39,40,41) -49.2879 calculate D2E/DX2 analytically ! ! D145 D(42,39,40,89) 131.3355 calculate D2E/DX2 analytically ! ! D146 D(49,39,40,41) 68.1969 calculate D2E/DX2 analytically ! ! D147 D(49,39,40,89) -111.1797 calculate D2E/DX2 analytically ! ! D148 D(38,39,42,43) -58.5471 calculate D2E/DX2 analytically ! ! D149 D(38,39,42,50) 62.1829 calculate D2E/DX2 analytically ! ! D150 D(38,39,42,51) 177.5632 calculate D2E/DX2 analytically ! ! D151 D(40,39,42,43) 173.9808 calculate D2E/DX2 analytically ! ! D152 D(40,39,42,50) -65.2891 calculate D2E/DX2 analytically ! ! D153 D(40,39,42,51) 50.0912 calculate D2E/DX2 analytically ! ! D154 D(49,39,42,43) 59.0011 calculate D2E/DX2 analytically ! ! D155 D(49,39,42,50) 179.7312 calculate D2E/DX2 analytically ! ! D156 D(49,39,42,51) -64.8885 calculate D2E/DX2 analytically ! ! D157 D(39,40,89,90) -0.4173 calculate D2E/DX2 analytically ! ! D158 D(39,40,89,91) 178.3175 calculate D2E/DX2 analytically ! ! D159 D(41,40,89,90) -179.7702 calculate D2E/DX2 analytically ! ! D160 D(41,40,89,91) -1.0354 calculate D2E/DX2 analytically ! ! D161 D(39,42,43,44) -81.8517 calculate D2E/DX2 analytically ! ! D162 D(39,42,43,45) 96.0923 calculate D2E/DX2 analytically ! ! D163 D(50,42,43,44) 156.9896 calculate D2E/DX2 analytically ! ! D164 D(50,42,43,45) -25.0663 calculate D2E/DX2 analytically ! ! D165 D(51,42,43,44) 39.9849 calculate D2E/DX2 analytically ! ! D166 D(51,42,43,45) -142.0711 calculate D2E/DX2 analytically ! ! D167 D(42,43,44,46) 178.5182 calculate D2E/DX2 analytically ! ! D168 D(42,43,44,52) -2.2224 calculate D2E/DX2 analytically ! ! D169 D(45,43,44,46) 0.1296 calculate D2E/DX2 analytically ! ! D170 D(45,43,44,52) 179.389 calculate D2E/DX2 analytically ! ! D171 D(42,43,45,47) -178.338 calculate D2E/DX2 analytically ! ! D172 D(42,43,45,53) 0.1998 calculate D2E/DX2 analytically ! ! D173 D(44,43,45,47) -0.0892 calculate D2E/DX2 analytically ! ! D174 D(44,43,45,53) 178.4486 calculate D2E/DX2 analytically ! ! D175 D(43,44,46,47) -0.1273 calculate D2E/DX2 analytically ! ! D176 D(43,44,46,54) 179.7144 calculate D2E/DX2 analytically ! ! D177 D(52,44,46,47) -179.3965 calculate D2E/DX2 analytically ! ! D178 D(52,44,46,54) 0.4452 calculate D2E/DX2 analytically ! ! D179 D(43,45,47,46) 0.0156 calculate D2E/DX2 analytically ! ! D180 D(43,45,47,55) -178.1729 calculate D2E/DX2 analytically ! ! D181 D(53,45,47,46) -178.627 calculate D2E/DX2 analytically ! ! D182 D(53,45,47,55) 3.1845 calculate D2E/DX2 analytically ! ! D183 D(44,46,47,45) 0.0688 calculate D2E/DX2 analytically ! ! D184 D(44,46,47,55) 178.219 calculate D2E/DX2 analytically ! ! D185 D(54,46,47,45) -179.7686 calculate D2E/DX2 analytically ! ! D186 D(54,46,47,55) -1.6183 calculate D2E/DX2 analytically ! ! D187 D(45,47,55,6) 90.6224 calculate D2E/DX2 analytically ! ! D188 D(45,47,55,16) -135.7043 calculate D2E/DX2 analytically ! ! D189 D(45,47,55,30) -23.3529 calculate D2E/DX2 analytically ! ! D190 D(46,47,55,6) -87.1805 calculate D2E/DX2 analytically ! ! D191 D(46,47,55,16) 46.4928 calculate D2E/DX2 analytically ! ! D192 D(46,47,55,30) 158.8442 calculate D2E/DX2 analytically ! ! D193 D(1,56,58,59) -125.0409 calculate D2E/DX2 analytically ! ! D194 D(1,56,58,60) -3.3817 calculate D2E/DX2 analytically ! ! D195 D(1,56,58,61) 118.1194 calculate D2E/DX2 analytically ! ! D196 D(57,56,58,59) 54.8873 calculate D2E/DX2 analytically ! ! D197 D(57,56,58,60) 176.5465 calculate D2E/DX2 analytically ! ! D198 D(57,56,58,61) -61.9524 calculate D2E/DX2 analytically ! ! D199 D(11,65,67,68) -124.0052 calculate D2E/DX2 analytically ! ! D200 D(11,65,67,69) -2.3779 calculate D2E/DX2 analytically ! ! D201 D(11,65,67,70) 119.1578 calculate D2E/DX2 analytically ! ! D202 D(66,65,67,68) 56.3465 calculate D2E/DX2 analytically ! ! D203 D(66,65,67,69) 177.9738 calculate D2E/DX2 analytically ! ! D204 D(66,65,67,70) -60.4904 calculate D2E/DX2 analytically ! ! D205 D(21,74,76,77) -132.164 calculate D2E/DX2 analytically ! ! D206 D(21,74,76,78) -10.2697 calculate D2E/DX2 analytically ! ! D207 D(21,74,76,79) 110.789 calculate D2E/DX2 analytically ! ! D208 D(75,74,76,77) 47.8673 calculate D2E/DX2 analytically ! ! D209 D(75,74,76,78) 169.7615 calculate D2E/DX2 analytically ! ! D210 D(75,74,76,79) -69.1797 calculate D2E/DX2 analytically ! ! D211 D(38,83,85,86) -109.3592 calculate D2E/DX2 analytically ! ! D212 D(38,83,85,87) 11.9629 calculate D2E/DX2 analytically ! ! D213 D(38,83,85,88) 133.9666 calculate D2E/DX2 analytically ! ! D214 D(84,83,85,86) 69.1349 calculate D2E/DX2 analytically ! ! D215 D(84,83,85,87) -169.543 calculate D2E/DX2 analytically ! ! D216 D(84,83,85,88) -47.5393 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 Sun Jan 5 02:11:15 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C26H42N12O8S2Zn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.069738 4.834316 -0.720755 2 6 0 1.838007 4.985302 -1.487185 3 6 0 1.482428 6.475853 -1.477344 4 8 0 1.355777 7.080212 -0.396677 5 6 0 0.702226 4.126677 -0.891722 6 16 0 -0.820078 4.136873 -1.946339 7 1 0 3.149913 5.366686 0.135617 8 1 0 2.054375 4.642270 -2.501067 9 1 0 1.081197 3.104386 -0.804863 10 1 0 0.471405 4.486490 0.114297 11 7 0 -0.524733 8.971082 0.932669 12 6 0 -1.508830 8.023260 1.451801 13 6 0 -0.915287 7.150244 2.578239 14 8 0 -1.437474 7.104108 3.692485 15 6 0 -2.088082 7.212144 0.275230 16 16 0 -3.331927 5.931497 0.764444 17 1 0 0.198197 8.601506 0.319647 18 1 0 -2.293503 8.613800 1.925516 19 1 0 -2.560002 7.925349 -0.408421 20 1 0 -1.275996 6.726643 -0.270474 21 7 0 -2.736273 -3.386526 2.172500 22 6 0 -3.138826 -2.010990 1.922966 23 6 0 -3.963070 -1.853533 0.630781 24 8 0 -4.792704 -0.940561 0.538457 25 6 0 -1.869557 -1.115292 1.897603 26 6 0 -2.136623 0.342250 1.707025 27 7 0 -2.730622 1.149973 2.662400 28 6 0 -1.905687 1.172635 0.639966 29 6 0 -2.848863 2.397947 2.159664 30 7 0 -2.357967 2.446459 0.929000 31 1 0 -1.749528 -3.602643 2.229055 32 1 0 -3.806099 -1.684373 2.726511 33 1 0 -1.333889 -1.280987 2.840752 34 1 0 -1.209374 -1.449248 1.090162 35 1 0 -3.021381 0.866123 3.589403 36 1 0 -1.450650 0.937695 -0.311062 37 1 0 -3.278927 3.228579 2.698883 38 7 0 -7.355952 0.142194 -0.491892 39 6 0 -7.695139 0.280112 -1.896931 40 6 0 -8.470776 -0.916794 -2.487990 41 8 0 -8.736572 -0.951639 -3.690492 42 6 0 -6.441543 0.544594 -2.770369 43 6 0 -5.679353 1.770282 -2.385552 44 7 0 -6.011121 3.057025 -2.777845 45 6 0 -4.577771 1.923266 -1.583690 46 6 0 -5.129381 3.919092 -2.223315 47 7 0 -4.242625 3.261085 -1.488353 48 1 0 -6.487743 -0.334906 -0.245243 49 1 0 -8.375767 1.135135 -1.965808 50 1 0 -5.766269 -0.314914 -2.689714 51 1 0 -6.770385 0.592405 -3.812288 52 1 0 -6.776079 3.317705 -3.387082 53 1 0 -4.026866 1.158348 -1.058674 54 1 0 -5.160312 4.987659 -2.373607 55 30 0 -2.591130 4.063332 -0.420650 56 6 0 4.055465 3.962450 -1.075961 57 8 0 3.985506 3.260317 -2.086672 58 6 0 5.252777 3.912103 -0.143016 59 1 0 6.160967 4.098912 -0.724301 60 1 0 5.199659 4.633138 0.676912 61 1 0 5.332750 2.903906 0.276636 62 7 0 1.358380 7.084672 -2.663589 63 1 0 1.426170 6.577552 -3.534567 64 1 0 1.098742 8.063003 -2.700032 65 6 0 -0.552427 10.302107 1.213140 66 8 0 -1.399023 10.823619 1.944420 67 6 0 0.540772 11.125475 0.550215 68 1 0 1.097578 11.664115 1.323595 69 1 0 1.240159 10.527574 -0.040552 70 1 0 0.076491 11.874164 -0.100228 71 7 0 0.202024 6.449497 2.259210 72 1 0 0.690786 6.567848 1.374434 73 1 0 0.660178 5.926436 2.994012 74 6 0 -3.649572 -4.312204 2.601016 75 8 0 -4.849195 -4.044547 2.657782 76 6 0 -3.091105 -5.665635 2.994567 77 1 0 -3.689117 -6.448584 2.520098 78 1 0 -2.041279 -5.797906 2.720274 79 1 0 -3.188310 -5.786319 4.079088 80 7 0 -3.676364 -2.704456 -0.369601 81 1 0 -3.052898 -3.487047 -0.226926 82 1 0 -4.195623 -2.651170 -1.236046 83 6 0 -7.988656 0.880529 0.472427 84 8 0 -8.955791 1.604474 0.227612 85 6 0 -7.439080 0.719978 1.878608 86 1 0 -8.166245 0.165616 2.482945 87 1 0 -6.481114 0.196252 1.903573 88 1 0 -7.329601 1.711550 2.327893 89 7 0 -8.832540 -1.878901 -1.613187 90 1 0 -8.597187 -1.809765 -0.633802 91 1 0 -9.364799 -2.673820 -1.939669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679124 0.0273310 0.0239953 Leave Link 202 at Sun Jan 5 02:11:15 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from chk: "complex.chk" (5D, 7F) Pseudo-potential data read from chk file. 800 basis functions, 1625 primitive gaussians, 851 cartesian basis functions 199 alpha electrons 199 beta electrons nuclear repulsion energy 7587.3716027513 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= 91 NActive= 91 NUniq= 91 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 20724. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 91. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 91 GePol: Total number of spheres = 91 GePol: Number of exposed spheres = 91 (100.00%) GePol: Number of points = 6781 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.23D-10 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 430 GePol: Fraction of low-weight points (<1% of avg) = 6.34% GePol: Cavity surface area = 864.430 Ang**2 GePol: Cavity volume = 974.268 Ang**3 Leave Link 301 at Sun Jan 5 02:11:15 2025, MaxMem= 4026531840 cpu: 0.7 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= 42778 NPrTT= 267116 LenC2= 27102 LenP2D= 83143. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 800 RedAO= T EigKep= 1.05D-03 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 792 789 791 791 792 MxSgAt= 91 MxSgA2= 91. Leave Link 302 at Sun Jan 5 02:11:16 2025, MaxMem= 4026531840 cpu: 21.6 elap: 0.9 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jan 5 02:11:16 2025, MaxMem= 4026531840 cpu: 1.2 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. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Jan 5 02:11:17 2025, MaxMem= 4026531840 cpu: 17.2 elap: 0.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025055766 LenY= 4024330714 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=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 137945883. Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 5.49D-15 for 6764 4789. Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 566. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-12 for 6766 6764. E= -3298.68968758323 DIIS: error= 4.77D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3298.68968758323 IErMin= 1 ErrMin= 4.77D-08 ErrMax= 4.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-12 BMatP= 4.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.25D-09 MaxDP=5.64D-07 OVMax= 8.98D-07 Error on total polarization charges = 0.01320 SCF Done: E(RB3LYP) = -3298.68968758 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0283 KE= 3.207783525752D+03 PE=-2.294341543829D+04 EE= 8.849570622204D+03 Leave Link 502 at Sun Jan 5 02:11:43 2025, MaxMem= 4026531840 cpu: 506.9 elap: 25.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Jan 5 02:11:43 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: 1 800 NBasis= 800 NAE= 199 NBE= 199 NFC= 0 NFV= 0 NROrb= 800 NOA= 199 NOB= 199 NVA= 601 NVB= 601 Leave Link 801 at Sun Jan 5 02:11:43 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l1101.exe) Using compressed storage, NAtomX= 91. Will process 92 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 42778 NPrTT= 267116 LenC2= 27102 LenP2D= 83143. LDataN: DoStor=T MaxTD1= 6 Len= 172 Number of processors reduced to 6 by ecpmxn. Leave Link 1101 at Sun Jan 5 02:11:46 2025, MaxMem= 4026531840 cpu: 59.1 elap: 2.7 (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 Sun Jan 5 02:11:46 2025, MaxMem= 4026531840 cpu: 1.1 elap: 0.1 (Enter /soft/g16.a03/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 91. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 4026525152. G2DrvN: will do 92 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 308 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 Sun Jan 5 02:16:34 2025, MaxMem= 4026531840 cpu: 6928.3 elap: 288.8 (Enter /soft/g16.a03/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 28806 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 4026531840 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 276 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 273 vectors produced by pass 0 Test12= 1.20D-13 1.00D-09 XBig12= 3.72D+02 4.17D+00. AX will form 72 AO Fock derivatives at one time. 273 vectors produced by pass 1 Test12= 1.20D-13 1.00D-09 XBig12= 5.88D+01 1.10D+00. 273 vectors produced by pass 2 Test12= 1.20D-13 1.00D-09 XBig12= 4.85D-01 6.67D-02. 273 vectors produced by pass 3 Test12= 1.20D-13 1.00D-09 XBig12= 2.02D-03 4.81D-03. 273 vectors produced by pass 4 Test12= 1.20D-13 1.00D-09 XBig12= 3.66D-06 1.07D-04. 205 vectors produced by pass 5 Test12= 1.20D-13 1.00D-09 XBig12= 3.38D-09 2.83D-06. 10 vectors produced by pass 6 Test12= 1.20D-13 1.00D-09 XBig12= 3.10D-12 8.97D-08. 3 vectors produced by pass 7 Test12= 1.20D-13 1.00D-09 XBig12= 3.10D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 1583 with 276 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 557.65 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 Sun Jan 5 02:30:51 2025, MaxMem= 4026531840 cpu: 20541.3 elap: 856.4 (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 -- -88.80693 -88.80382 -19.14186 -19.13257 -19.12092 Alpha occ. eigenvalues -- -19.11407 -19.11247 -19.11085 -19.10804 -19.10512 Alpha occ. eigenvalues -- -14.40598 -14.40178 -14.37015 -14.36739 -14.36205 Alpha occ. eigenvalues -- -14.36031 -14.36028 -14.35681 -14.35103 -14.35078 Alpha occ. eigenvalues -- -14.34838 -14.33867 -10.31124 -10.30407 -10.29611 Alpha occ. eigenvalues -- -10.29059 -10.29011 -10.28672 -10.28316 -10.28215 Alpha occ. eigenvalues -- -10.26264 -10.25877 -10.24624 -10.23835 -10.23680 Alpha occ. eigenvalues -- -10.23234 -10.23045 -10.22039 -10.21673 -10.21550 Alpha occ. eigenvalues -- -10.20777 -10.20258 -10.20215 -10.19612 -10.18410 Alpha occ. eigenvalues -- -10.18102 -10.17730 -10.17429 -7.88226 -7.87931 Alpha occ. eigenvalues -- -5.84676 -5.84370 -5.84107 -5.83836 -5.83816 Alpha occ. eigenvalues -- -5.83546 -5.02734 -3.21574 -3.21565 -3.21502 Alpha occ. eigenvalues -- -1.05747 -1.05080 -1.04170 -1.04057 -1.03693 Alpha occ. eigenvalues -- -1.03514 -1.03286 -1.02888 -1.02825 -1.02229 Alpha occ. eigenvalues -- -0.94108 -0.93040 -0.92831 -0.92467 -0.92054 Alpha occ. eigenvalues -- -0.91401 -0.90109 -0.90017 -0.89456 -0.89155 Alpha occ. eigenvalues -- -0.81508 -0.80408 -0.78918 -0.77886 -0.76473 Alpha occ. eigenvalues -- -0.75655 -0.73444 -0.72892 -0.72841 -0.72079 Alpha occ. eigenvalues -- -0.69033 -0.68133 -0.67658 -0.67053 -0.63941 Alpha occ. eigenvalues -- -0.63278 -0.62277 -0.61686 -0.60980 -0.60810 Alpha occ. eigenvalues -- -0.60511 -0.59521 -0.59472 -0.59138 -0.58665 Alpha occ. eigenvalues -- -0.58383 -0.58129 -0.57158 -0.55797 -0.55767 Alpha occ. eigenvalues -- -0.55713 -0.55132 -0.54620 -0.53780 -0.52532 Alpha occ. eigenvalues -- -0.51164 -0.50750 -0.49504 -0.48717 -0.48539 Alpha occ. eigenvalues -- -0.48305 -0.48052 -0.47500 -0.47394 -0.47093 Alpha occ. eigenvalues -- -0.47008 -0.46919 -0.46551 -0.46116 -0.45932 Alpha occ. eigenvalues -- -0.45900 -0.45712 -0.45547 -0.45272 -0.45095 Alpha occ. eigenvalues -- -0.44774 -0.44463 -0.44366 -0.44036 -0.43988 Alpha occ. eigenvalues -- -0.43650 -0.43532 -0.43271 -0.43194 -0.42934 Alpha occ. eigenvalues -- -0.42882 -0.42869 -0.42611 -0.41945 -0.41221 Alpha occ. eigenvalues -- -0.40929 -0.40852 -0.40430 -0.40088 -0.40021 Alpha occ. eigenvalues -- -0.39708 -0.39581 -0.39375 -0.39312 -0.39253 Alpha occ. eigenvalues -- -0.38915 -0.38670 -0.38530 -0.38412 -0.37579 Alpha occ. eigenvalues -- -0.37044 -0.36218 -0.35995 -0.35757 -0.35623 Alpha occ. eigenvalues -- -0.35595 -0.35363 -0.33674 -0.32563 -0.31858 Alpha occ. eigenvalues -- -0.31078 -0.30657 -0.29298 -0.29171 -0.28859 Alpha occ. eigenvalues -- -0.28544 -0.28120 -0.27260 -0.27138 -0.26477 Alpha occ. eigenvalues -- -0.26183 -0.26127 -0.25949 -0.25629 -0.25352 Alpha occ. eigenvalues -- -0.25083 -0.24913 -0.24593 -0.24531 -0.23813 Alpha occ. eigenvalues -- -0.23569 -0.22374 -0.20776 -0.20393 Alpha virt. eigenvalues -- -0.00738 -0.00264 0.00010 0.00427 0.00592 Alpha virt. eigenvalues -- 0.01513 0.01933 0.02378 0.02429 0.02490 Alpha virt. eigenvalues -- 0.03048 0.03354 0.03887 0.04406 0.05023 Alpha virt. eigenvalues -- 0.05519 0.06933 0.07567 0.07780 0.08255 Alpha virt. eigenvalues -- 0.08821 0.09010 0.09379 0.09598 0.09991 Alpha virt. eigenvalues -- 0.11056 0.11356 0.12007 0.12181 0.12570 Alpha virt. eigenvalues -- 0.12867 0.13022 0.13223 0.13488 0.13866 Alpha virt. eigenvalues -- 0.14026 0.14097 0.14123 0.14681 0.14776 Alpha virt. eigenvalues -- 0.14943 0.15348 0.15824 0.15982 0.16328 Alpha virt. eigenvalues -- 0.16457 0.16595 0.17128 0.17380 0.17553 Alpha virt. eigenvalues -- 0.17818 0.17922 0.18121 0.18256 0.18362 Alpha virt. eigenvalues -- 0.18461 0.18726 0.19048 0.19398 0.19476 Alpha virt. eigenvalues -- 0.19815 0.19890 0.20497 0.20751 0.20973 Alpha virt. eigenvalues -- 0.21591 0.21710 0.22367 0.22521 0.22725 Alpha virt. eigenvalues -- 0.23117 0.23491 0.23605 0.23850 0.24374 Alpha virt. eigenvalues -- 0.24495 0.24819 0.25086 0.25309 0.25900 Alpha virt. eigenvalues -- 0.26166 0.26791 0.26918 0.27536 0.27851 Alpha virt. eigenvalues -- 0.28455 0.29251 0.30403 0.30689 0.31150 Alpha virt. eigenvalues -- 0.31422 0.32281 0.32682 0.33327 0.33864 Alpha virt. eigenvalues -- 0.34960 0.35450 0.35763 0.36681 0.36765 Alpha virt. eigenvalues -- 0.38921 0.39432 0.39678 0.40255 0.40498 Alpha virt. eigenvalues -- 0.40661 0.40961 0.41367 0.41472 0.41577 Alpha virt. eigenvalues -- 0.42441 0.43251 0.43655 0.44371 0.45464 Alpha virt. eigenvalues -- 0.46343 0.46749 0.47047 0.49359 0.49734 Alpha virt. eigenvalues -- 0.50770 0.51332 0.51561 0.51975 0.52237 Alpha virt. eigenvalues -- 0.52443 0.52609 0.53017 0.53289 0.53733 Alpha virt. eigenvalues -- 0.53871 0.54205 0.54580 0.54871 0.55406 Alpha virt. eigenvalues -- 0.55604 0.55717 0.56076 0.56118 0.56236 Alpha virt. eigenvalues -- 0.56605 0.56960 0.57221 0.57645 0.58327 Alpha virt. eigenvalues -- 0.58726 0.58932 0.59420 0.59594 0.59909 Alpha virt. eigenvalues -- 0.59988 0.60713 0.61189 0.61697 0.61911 Alpha virt. eigenvalues -- 0.62052 0.62256 0.62537 0.62747 0.63229 Alpha virt. eigenvalues -- 0.63432 0.63699 0.63774 0.64235 0.64665 Alpha virt. eigenvalues -- 0.64989 0.65135 0.65328 0.65740 0.65931 Alpha virt. eigenvalues -- 0.66379 0.66686 0.66959 0.67457 0.67892 Alpha virt. eigenvalues -- 0.67937 0.68377 0.68692 0.68935 0.69118 Alpha virt. eigenvalues -- 0.69357 0.69914 0.70257 0.70862 0.71411 Alpha virt. eigenvalues -- 0.72067 0.72174 0.72599 0.72807 0.73258 Alpha virt. eigenvalues -- 0.73697 0.74323 0.74476 0.75398 0.76098 Alpha virt. eigenvalues -- 0.76739 0.77138 0.77582 0.78101 0.78512 Alpha virt. eigenvalues -- 0.78837 0.79182 0.79839 0.80428 0.80489 Alpha virt. eigenvalues -- 0.80682 0.81241 0.81833 0.82173 0.82569 Alpha virt. eigenvalues -- 0.82861 0.82988 0.83146 0.83881 0.84237 Alpha virt. eigenvalues -- 0.84387 0.84755 0.84854 0.85226 0.85370 Alpha virt. eigenvalues -- 0.85587 0.85686 0.85982 0.86258 0.86398 Alpha virt. eigenvalues -- 0.86928 0.87220 0.87281 0.87549 0.87685 Alpha virt. eigenvalues -- 0.88006 0.88233 0.88598 0.88849 0.89097 Alpha virt. eigenvalues -- 0.89399 0.89564 0.89916 0.90112 0.90337 Alpha virt. eigenvalues -- 0.90652 0.91261 0.91599 0.91874 0.92244 Alpha virt. eigenvalues -- 0.92491 0.92797 0.92978 0.93003 0.93105 Alpha virt. eigenvalues -- 0.93412 0.93607 0.93943 0.94357 0.94769 Alpha virt. eigenvalues -- 0.95159 0.95611 0.95704 0.95808 0.95932 Alpha virt. eigenvalues -- 0.96258 0.96292 0.96808 0.97397 0.97644 Alpha virt. eigenvalues -- 0.98248 0.98324 0.98607 0.99168 0.99553 Alpha virt. eigenvalues -- 1.00021 1.00909 1.01384 1.01424 1.01706 Alpha virt. eigenvalues -- 1.01906 1.02504 1.02637 1.03461 1.03814 Alpha virt. eigenvalues -- 1.04547 1.05017 1.05227 1.06142 1.06440 Alpha virt. eigenvalues -- 1.06870 1.06920 1.07592 1.07951 1.08434 Alpha virt. eigenvalues -- 1.08646 1.09323 1.10970 1.11441 1.12119 Alpha virt. eigenvalues -- 1.12318 1.13313 1.14275 1.14971 1.15142 Alpha virt. eigenvalues -- 1.15757 1.16648 1.17259 1.17708 1.18283 Alpha virt. eigenvalues -- 1.20719 1.21067 1.21489 1.22198 1.22745 Alpha virt. eigenvalues -- 1.24827 1.25871 1.26478 1.27594 1.27867 Alpha virt. eigenvalues -- 1.28245 1.28437 1.28699 1.29294 1.29587 Alpha virt. eigenvalues -- 1.29794 1.30090 1.31121 1.32274 1.32605 Alpha virt. eigenvalues -- 1.33255 1.33880 1.33978 1.35233 1.35646 Alpha virt. eigenvalues -- 1.36328 1.36655 1.37032 1.37369 1.37843 Alpha virt. eigenvalues -- 1.38735 1.38803 1.39501 1.39675 1.39984 Alpha virt. eigenvalues -- 1.40474 1.40994 1.41610 1.42162 1.42596 Alpha virt. eigenvalues -- 1.43885 1.44028 1.44268 1.44594 1.45236 Alpha virt. eigenvalues -- 1.46251 1.46912 1.47061 1.47569 1.49387 Alpha virt. eigenvalues -- 1.49596 1.50237 1.51014 1.51831 1.52519 Alpha virt. eigenvalues -- 1.52983 1.53412 1.54133 1.55178 1.55491 Alpha virt. eigenvalues -- 1.56464 1.56969 1.57713 1.58658 1.60242 Alpha virt. eigenvalues -- 1.60616 1.61040 1.62625 1.63115 1.63600 Alpha virt. eigenvalues -- 1.64033 1.64387 1.65876 1.66290 1.66970 Alpha virt. eigenvalues -- 1.68047 1.68955 1.69101 1.69729 1.70931 Alpha virt. eigenvalues -- 1.71408 1.71703 1.72996 1.73167 1.73736 Alpha virt. eigenvalues -- 1.74057 1.74508 1.74720 1.75237 1.75457 Alpha virt. eigenvalues -- 1.75757 1.76080 1.76660 1.77109 1.77712 Alpha virt. eigenvalues -- 1.78204 1.78465 1.78938 1.79640 1.79822 Alpha virt. eigenvalues -- 1.80436 1.80518 1.80569 1.81703 1.81884 Alpha virt. eigenvalues -- 1.82040 1.82144 1.82472 1.82904 1.83370 Alpha virt. eigenvalues -- 1.83450 1.83671 1.85161 1.86467 1.86520 Alpha virt. eigenvalues -- 1.87117 1.87286 1.88098 1.88319 1.90100 Alpha virt. eigenvalues -- 1.90232 1.90589 1.91077 1.92205 1.92677 Alpha virt. eigenvalues -- 1.93089 1.93611 1.93738 1.94113 1.94431 Alpha virt. eigenvalues -- 1.94841 1.95173 1.95390 1.95863 1.95990 Alpha virt. eigenvalues -- 1.96703 1.97219 1.97550 1.98703 2.00150 Alpha virt. eigenvalues -- 2.00537 2.00953 2.02136 2.02288 2.03599 Alpha virt. eigenvalues -- 2.03707 2.04261 2.04578 2.05028 2.05846 Alpha virt. eigenvalues -- 2.06007 2.06430 2.06906 2.07050 2.08265 Alpha virt. eigenvalues -- 2.08798 2.08870 2.09695 2.10010 2.10179 Alpha virt. eigenvalues -- 2.10690 2.11552 2.11995 2.13437 2.14403 Alpha virt. eigenvalues -- 2.15257 2.15370 2.16485 2.17234 2.18845 Alpha virt. eigenvalues -- 2.20269 2.20508 2.20670 2.21406 2.21514 Alpha virt. eigenvalues -- 2.21606 2.22061 2.22100 2.22382 2.22629 Alpha virt. eigenvalues -- 2.22701 2.22853 2.23494 2.23972 2.25589 Alpha virt. eigenvalues -- 2.25891 2.26147 2.27217 2.27896 2.29379 Alpha virt. eigenvalues -- 2.29718 2.30038 2.30645 2.31365 2.31712 Alpha virt. eigenvalues -- 2.32028 2.32377 2.32732 2.33809 2.34096 Alpha virt. eigenvalues -- 2.35621 2.35877 2.36157 2.36669 2.37095 Alpha virt. eigenvalues -- 2.37840 2.38311 2.38953 2.39761 2.40052 Alpha virt. eigenvalues -- 2.41376 2.41701 2.41929 2.42543 2.43468 Alpha virt. eigenvalues -- 2.43511 2.44179 2.45711 2.45801 2.46580 Alpha virt. eigenvalues -- 2.47657 2.48552 2.49643 2.49734 2.56407 Alpha virt. eigenvalues -- 2.56872 2.57171 2.57837 2.58794 2.59131 Alpha virt. eigenvalues -- 2.60911 2.61204 2.61871 2.62711 2.62773 Alpha virt. eigenvalues -- 2.63239 2.63577 2.64013 2.64550 2.64958 Alpha virt. eigenvalues -- 2.65721 2.67057 2.67608 2.67933 2.68544 Alpha virt. eigenvalues -- 2.69385 2.70831 2.71893 2.72176 2.72845 Alpha virt. eigenvalues -- 2.73262 2.73800 2.74559 2.74806 2.75189 Alpha virt. eigenvalues -- 2.76236 2.81070 2.82113 2.82781 2.83751 Alpha virt. eigenvalues -- 2.85042 2.86861 2.89991 2.90652 2.91502 Alpha virt. eigenvalues -- 2.92299 2.96616 2.97334 2.98058 2.98339 Alpha virt. eigenvalues -- 2.98526 2.99200 2.99247 3.00791 3.01385 Alpha virt. eigenvalues -- 3.01636 3.03674 3.04909 3.05879 3.07205 Alpha virt. eigenvalues -- 3.08268 3.09367 3.10963 3.11959 3.12472 Alpha virt. eigenvalues -- 3.13608 3.15137 3.15412 3.16008 3.17266 Alpha virt. eigenvalues -- 3.17754 3.81472 68.98925 69.01709 69.04753 Alpha virt. eigenvalues -- 88.34518 Condensed to atoms (all electrons): Mulliken charges: 1 1 N -0.582941 2 C -0.034635 3 C 0.586770 4 O -0.526488 5 C -0.400417 6 S -0.359441 7 H 0.357434 8 H 0.179753 9 H 0.180859 10 H 0.189161 11 N -0.604139 12 C -0.059208 13 C 0.559459 14 O -0.531830 15 C -0.410373 16 S -0.366556 17 H 0.371039 18 H 0.168608 19 H 0.174425 20 H 0.198307 21 N -0.608307 22 C -0.013489 23 C 0.570754 24 O -0.501570 25 C -0.399345 26 C 0.311590 27 N -0.572709 28 C -0.068610 29 C 0.235393 30 N -0.431469 31 H 0.367563 32 H 0.187132 33 H 0.201434 34 H 0.198380 35 H 0.388064 36 H 0.186988 37 H 0.220988 38 N -0.632916 39 C -0.042576 40 C 0.558983 41 O -0.531801 42 C -0.383284 43 C 0.304061 44 N -0.573998 45 C -0.063542 46 C 0.228610 47 N -0.428241 48 H 0.386139 49 H 0.195356 50 H 0.184778 51 H 0.190009 52 H 0.385169 53 H 0.185558 54 H 0.215644 55 Zn 0.335427 56 C 0.555360 57 O -0.528806 58 C -0.545147 59 H 0.188921 60 H 0.170680 61 H 0.190506 62 N -0.716029 63 H 0.385245 64 H 0.377829 65 C 0.543587 66 O -0.535489 67 C -0.546375 68 H 0.184219 69 H 0.166711 70 H 0.185455 71 N -0.774856 72 H 0.390794 73 H 0.350909 74 C 0.556120 75 O -0.515646 76 C -0.548291 77 H 0.191189 78 H 0.175339 79 H 0.196845 80 N -0.725324 81 H 0.377790 82 H 0.374970 83 C 0.540262 84 O -0.524029 85 C -0.565130 86 H 0.185338 87 H 0.183354 88 H 0.181743 89 N -0.737898 90 H 0.371374 91 H 0.362529 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.225507 2 C 0.145119 3 C 0.586770 4 O -0.526488 5 C -0.030397 6 S -0.359441 11 N -0.233100 12 C 0.109400 13 C 0.559459 14 O -0.531830 15 C -0.037641 16 S -0.366556 21 N -0.240744 22 C 0.173643 23 C 0.570754 24 O -0.501570 25 C 0.000469 26 C 0.311590 27 N -0.184645 28 C 0.118378 29 C 0.456381 30 N -0.431469 38 N -0.246778 39 C 0.152780 40 C 0.558983 41 O -0.531801 42 C -0.008498 43 C 0.304061 44 N -0.188830 45 C 0.122015 46 C 0.444254 47 N -0.428241 55 Zn 0.335427 56 C 0.555360 57 O -0.528806 58 C 0.004960 62 N 0.047045 65 C 0.543587 66 O -0.535489 67 C -0.009991 71 N -0.033153 74 C 0.556120 75 O -0.515646 76 C 0.015082 80 N 0.027437 83 C 0.540262 84 O -0.524029 85 C -0.014695 89 N -0.003995 APT charges: 1 1 N -1.035729 2 C 0.347356 3 C 1.395846 4 O -1.234841 5 C 0.203974 6 S -0.881978 7 H 0.262111 8 H 0.016872 9 H -0.063341 10 H -0.030238 11 N -1.097991 12 C 0.333985 13 C 1.273536 14 O -0.989311 15 C 0.230441 16 S -0.889410 17 H 0.383991 18 H 0.034399 19 H -0.082021 20 H -0.011569 21 N -0.970868 22 C 0.364568 23 C 1.331722 24 O -1.171353 25 C 0.206487 26 C 0.153147 27 N -0.461571 28 C 0.034502 29 C 0.283570 30 N -0.778903 31 H 0.241085 32 H -0.022479 33 H -0.044208 34 H -0.003150 35 H 0.335036 36 H 0.107205 37 H 0.133933 38 N -1.052265 39 C 0.264284 40 C 1.323336 41 O -1.030102 42 C 0.174613 43 C 0.146600 44 N -0.472296 45 C 0.030391 46 C 0.290739 47 N -0.762971 48 H 0.436952 49 H 0.041907 50 H -0.016116 51 H 0.004703 52 H 0.329846 53 H 0.131201 54 H 0.114474 55 Zn 1.896146 56 C 1.405077 57 O -0.985732 58 C -0.074949 59 H 0.012278 60 H -0.006305 61 H 0.010075 62 N -0.883887 63 H 0.312735 64 H 0.285680 65 C 1.435490 66 O -1.027190 67 C -0.066316 68 H 0.005716 69 H -0.007185 70 H 0.003814 71 N -0.964707 72 H 0.464892 73 H 0.248246 74 C 1.332404 75 O -0.949898 76 C -0.090026 77 H 0.016837 78 H -0.000121 79 H 0.017737 80 N -0.889763 81 H 0.325145 82 H 0.280503 83 C 1.349398 84 O -0.982553 85 C -0.082709 86 H 0.006728 87 H 0.049208 88 H 0.009501 89 N -0.909577 90 H 0.323727 91 H 0.269480 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.773617 2 C 0.364227 3 C 1.395846 4 O -1.234841 5 C 0.110395 6 S -0.881978 11 N -0.714000 12 C 0.368384 13 C 1.273536 14 O -0.989311 15 C 0.136851 16 S -0.889410 21 N -0.729782 22 C 0.342089 23 C 1.331722 24 O -1.171353 25 C 0.159128 26 C 0.153147 27 N -0.126535 28 C 0.141707 29 C 0.417503 30 N -0.778903 38 N -0.615314 39 C 0.306191 40 C 1.323336 41 O -1.030102 42 C 0.163201 43 C 0.146600 44 N -0.142451 45 C 0.161592 46 C 0.405213 47 N -0.762971 55 Zn 1.896146 56 C 1.405077 57 O -0.985732 58 C -0.058901 62 N -0.285472 65 C 1.435490 66 O -1.027190 67 C -0.063972 71 N -0.251569 74 C 1.332404 75 O -0.949898 76 C -0.055572 80 N -0.284116 83 C 1.349398 84 O -0.982553 85 C -0.017272 89 N -0.316370 Electronic spatial extent (au): = 67227.2861 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.9414 Y= -22.6503 Z= -1.8012 Tot= 24.8015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -376.2143 YY= -406.0332 ZZ= -313.5167 XY= 100.2014 XZ= 24.7012 YZ= -98.7020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.9595 YY= -40.7785 ZZ= 51.7380 XY= 100.2014 XZ= 24.7012 YZ= -98.7020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3184.4764 YYY= -4015.6620 ZZZ= -45.0505 XYY= 1457.5276 XXY= -1062.8047 XXZ= 24.7956 XZZ= 860.4827 YZZ= -992.5176 YYZ= -874.6302 XYZ= 249.5612 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -42298.9226 YYYY= -56816.4266 ZZZZ= -6673.2602 XXXY= 2308.2898 XXXZ= -898.0893 YYYX= 6970.1282 YYYZ= -7851.8413 ZZZX= -870.4824 ZZZY= -1037.8171 XXYY= -13778.5424 XXZZ= -7717.1095 YYZZ= -9617.3793 XXYZ= -680.2419 YYXZ= 1751.7348 ZZXY= 46.6284 N-N= 7.587371602751D+03 E-N=-2.294341543060D+04 KE= 3.207783525752D+03 Exact polarizability: 533.571 -5.994 613.258 -4.490 4.935 526.117 Approx polarizability: 588.281 -35.674 648.780 -20.129 17.653 612.553 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jan 5 02:30:52 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.6 (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= 42778 NPrTT= 267116 LenC2= 27102 LenP2D= 83143. LDataN: DoStor=T MaxTD1= 7 Len= 274 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 308 Leave Link 701 at Sun Jan 5 02:31:11 2025, MaxMem= 4026531840 cpu: 463.3 elap: 19.3 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jan 5 02:31:11 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Jan 5 02:35:54 2025, MaxMem= 4026531840 cpu: 6788.8 elap: 283.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole = 3.91124846D+00-8.91131951D+00-7.08659279D-01 Polarizability= 5.33570846D+02-5.99431900D+00 6.13257758D+02 -4.49012707D+00 4.93509070D+00 5.26116621D+02 Full mass-weighted force constant matrix: Low frequencies --- -4.7606 -0.0012 -0.0008 0.0009 2.6943 5.6525 Low frequencies --- 7.9109 10.8468 12.4309 Diagonal vibrational polarizability: 1709.7994390 1731.9582429 1420.3302676 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 -- 4.8185 10.2340 12.0564 Red. masses -- 6.8953 6.7721 6.7894 Frc consts -- 0.0001 0.0004 0.0006 IR Inten -- 0.4884 0.5675 1.4294 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.07 -0.05 -0.01 -0.02 0.10 0.04 0.08 0.01 2 6 0.02 0.06 -0.04 0.01 -0.02 0.06 0.03 0.03 0.01 3 6 -0.03 0.05 0.01 0.03 -0.02 0.03 -0.00 0.03 -0.03 4 8 -0.02 0.02 0.02 -0.00 -0.01 0.03 -0.01 0.05 -0.05 5 6 0.04 0.01 -0.06 -0.01 -0.00 0.02 0.05 0.03 0.05 6 16 0.04 -0.01 -0.05 0.02 0.01 -0.02 0.04 -0.04 0.05 7 1 0.02 0.05 -0.04 -0.03 -0.01 0.09 0.03 0.10 -0.01 8 1 0.02 0.09 -0.05 0.04 -0.03 0.06 0.03 0.01 0.02 9 1 0.07 0.02 -0.09 -0.03 -0.01 0.04 0.07 0.04 0.08 10 1 0.04 -0.03 -0.04 -0.04 0.00 0.02 0.05 0.05 0.04 11 7 -0.04 -0.04 0.07 -0.04 -0.00 -0.02 -0.04 0.03 -0.06 12 6 -0.03 -0.06 0.04 -0.04 -0.00 -0.03 -0.00 0.02 -0.02 13 6 -0.03 -0.09 0.01 -0.06 0.00 -0.02 0.04 0.06 -0.01 14 8 -0.04 -0.13 0.01 -0.08 0.01 -0.03 0.06 0.08 0.00 15 6 -0.02 -0.03 0.01 -0.02 -0.01 -0.04 0.00 -0.03 0.01 16 16 -0.01 -0.05 -0.04 -0.03 -0.01 -0.05 0.05 -0.05 0.07 17 1 -0.03 -0.02 0.06 -0.02 -0.00 -0.00 -0.04 0.04 -0.06 18 1 -0.04 -0.08 0.05 -0.05 -0.00 -0.05 -0.01 0.00 -0.02 19 1 -0.02 -0.01 0.03 -0.01 -0.01 -0.05 -0.03 -0.07 -0.00 20 1 -0.01 -0.01 -0.00 -0.01 -0.01 -0.02 0.01 -0.03 0.01 21 7 -0.04 0.01 0.06 0.06 -0.01 -0.07 -0.06 -0.08 -0.03 22 6 -0.03 0.01 0.04 0.05 -0.01 -0.05 -0.05 -0.07 -0.02 23 6 -0.03 -0.00 0.04 0.02 -0.01 -0.04 -0.04 -0.04 -0.02 24 8 -0.02 0.01 0.03 0.01 -0.02 -0.01 -0.03 -0.03 -0.01 25 6 -0.01 -0.01 0.01 0.04 -0.00 -0.06 -0.04 -0.08 -0.00 26 6 0.00 -0.01 -0.01 0.03 -0.01 -0.05 -0.02 -0.08 0.02 27 7 0.02 0.01 -0.02 0.03 -0.01 -0.05 -0.02 -0.08 0.02 28 6 0.01 -0.03 -0.02 0.01 -0.00 -0.05 0.00 -0.07 0.03 29 6 0.03 0.01 -0.04 0.02 -0.01 -0.04 0.00 -0.07 0.04 30 7 0.03 -0.02 -0.04 0.00 -0.00 -0.05 0.01 -0.06 0.04 31 1 -0.05 -0.00 0.07 0.06 -0.00 -0.08 -0.07 -0.09 -0.03 32 1 -0.02 0.04 0.04 0.05 -0.03 -0.04 -0.05 -0.07 -0.02 33 1 -0.01 0.00 0.01 0.05 -0.00 -0.07 -0.04 -0.10 -0.00 34 1 -0.03 -0.03 0.01 0.03 0.00 -0.07 -0.04 -0.08 -0.00 35 1 0.01 0.03 -0.01 0.04 -0.02 -0.04 -0.03 -0.09 0.02 36 1 0.01 -0.05 -0.02 0.00 0.00 -0.06 0.01 -0.06 0.03 37 1 0.04 0.02 -0.05 0.01 -0.02 -0.04 0.01 -0.08 0.04 38 7 0.00 0.04 0.01 0.01 0.05 0.06 -0.01 0.02 0.01 39 6 0.00 0.01 0.01 -0.03 0.03 0.07 -0.01 0.04 0.01 40 6 -0.03 0.01 0.05 -0.07 0.04 0.11 -0.04 0.07 0.00 41 8 -0.03 -0.02 0.05 -0.09 0.01 0.12 -0.05 0.09 0.00 42 6 0.01 -0.05 0.00 -0.05 -0.01 0.03 -0.00 0.02 0.02 43 6 0.04 -0.05 -0.04 -0.02 -0.01 -0.01 0.02 -0.00 0.02 44 7 0.08 -0.06 -0.11 0.01 -0.02 -0.06 0.06 0.00 0.01 45 6 0.02 -0.04 -0.02 -0.02 -0.01 -0.01 0.02 -0.02 0.03 46 6 0.09 -0.06 -0.13 0.02 -0.02 -0.08 0.07 -0.01 0.02 47 7 0.05 -0.05 -0.07 0.00 -0.01 -0.05 0.05 -0.03 0.03 48 1 -0.01 0.02 0.03 -0.00 0.02 0.04 -0.02 0.00 0.01 49 1 0.03 0.03 -0.02 -0.02 0.04 0.08 0.01 0.06 0.02 50 1 -0.01 -0.06 0.03 -0.06 -0.02 0.03 -0.02 -0.00 0.01 51 1 0.01 -0.08 -0.00 -0.08 -0.02 0.04 0.00 0.03 0.01 52 1 0.11 -0.07 -0.15 0.02 -0.03 -0.07 0.07 0.02 -0.00 53 1 -0.01 -0.03 0.03 -0.04 -0.00 0.02 -0.01 -0.03 0.04 54 1 0.13 -0.07 -0.18 0.05 -0.03 -0.12 0.10 -0.01 0.01 55 30 0.03 -0.03 -0.05 -0.01 -0.01 -0.04 0.04 -0.05 0.05 56 6 0.04 0.10 -0.08 -0.02 -0.06 0.15 0.06 0.11 0.01 57 8 0.05 0.12 -0.09 -0.01 -0.08 0.16 0.08 0.09 0.02 58 6 0.05 0.11 -0.09 -0.05 -0.06 0.19 0.08 0.17 -0.00 59 1 0.04 0.15 -0.09 -0.03 -0.09 0.21 0.06 0.22 -0.01 60 1 0.04 0.09 -0.07 -0.06 -0.04 0.17 0.05 0.16 0.00 61 1 0.08 0.10 -0.11 -0.09 -0.05 0.21 0.13 0.17 -0.01 62 7 -0.07 0.07 0.02 0.07 -0.02 0.03 -0.02 -0.01 -0.05 63 1 -0.08 0.10 0.01 0.10 -0.03 0.03 -0.02 -0.03 -0.03 64 1 -0.10 0.07 0.06 0.08 -0.02 0.01 -0.04 -0.02 -0.07 65 6 -0.04 -0.05 0.12 -0.04 -0.00 -0.03 -0.09 0.04 -0.12 66 8 -0.04 -0.08 0.14 -0.06 0.00 -0.05 -0.11 0.04 -0.13 67 6 -0.04 -0.02 0.16 -0.04 -0.00 -0.01 -0.14 0.06 -0.17 68 1 -0.04 -0.05 0.18 -0.05 0.01 -0.01 -0.15 0.12 -0.19 69 1 -0.04 0.00 0.14 -0.02 -0.00 0.01 -0.12 0.07 -0.15 70 1 -0.04 0.00 0.18 -0.03 -0.01 -0.03 -0.18 0.02 -0.19 71 7 -0.03 -0.07 -0.00 -0.05 0.00 0.01 0.06 0.09 -0.01 72 1 -0.02 -0.04 0.01 -0.04 0.00 0.01 0.04 0.08 -0.02 73 1 -0.03 -0.09 -0.01 -0.07 0.01 0.01 0.09 0.12 -0.00 74 6 -0.06 0.03 0.08 0.08 -0.03 -0.07 -0.08 -0.07 -0.05 75 8 -0.05 0.05 0.08 0.07 -0.04 -0.06 -0.07 -0.06 -0.05 76 6 -0.07 0.03 0.10 0.09 -0.03 -0.09 -0.09 -0.08 -0.07 77 1 -0.07 0.03 0.10 0.09 -0.03 -0.09 -0.10 -0.07 -0.08 78 1 -0.07 0.02 0.12 0.09 -0.02 -0.11 -0.10 -0.09 -0.06 79 1 -0.09 0.04 0.10 0.11 -0.04 -0.09 -0.10 -0.10 -0.07 80 7 -0.05 -0.03 0.06 0.02 0.01 -0.05 -0.05 -0.03 -0.03 81 1 -0.06 -0.03 0.07 0.03 0.01 -0.07 -0.05 -0.04 -0.04 82 1 -0.06 -0.04 0.06 0.01 0.01 -0.04 -0.04 -0.02 -0.03 83 6 0.03 0.10 -0.01 0.08 0.11 0.07 0.00 0.03 0.02 84 8 0.06 0.13 -0.03 0.11 0.15 0.08 0.02 0.05 0.02 85 6 0.03 0.12 -0.01 0.12 0.11 0.05 0.00 0.00 0.02 86 1 0.01 0.17 0.01 0.12 0.16 0.09 -0.01 0.01 0.01 87 1 0.01 0.09 0.01 0.10 0.07 0.03 -0.01 -0.02 0.01 88 1 0.06 0.13 -0.04 0.18 0.12 0.03 0.02 -0.00 0.03 89 7 -0.06 0.05 0.07 -0.09 0.07 0.15 -0.07 0.07 -0.01 90 1 -0.06 0.08 0.07 -0.07 0.09 0.14 -0.06 0.05 -0.01 91 1 -0.08 0.06 0.10 -0.12 0.08 0.18 -0.09 0.09 -0.02 4 5 6 A A A Frequencies -- 17.6183 20.5725 22.1862 Red. masses -- 7.9532 6.0384 5.6348 Frc consts -- 0.0015 0.0015 0.0016 IR Inten -- 2.7597 8.5233 4.4880 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.03 -0.04 -0.01 0.10 -0.03 -0.00 0.08 -0.06 2 6 -0.04 -0.02 -0.01 -0.01 0.06 -0.04 -0.01 0.04 -0.05 3 6 -0.03 -0.02 -0.01 -0.04 0.06 -0.05 -0.04 0.04 -0.07 4 8 -0.02 -0.02 -0.01 0.01 0.07 -0.05 0.00 0.06 -0.08 5 6 -0.03 -0.01 0.02 0.00 0.05 -0.03 0.01 0.03 -0.02 6 16 -0.05 -0.01 0.05 0.00 0.00 -0.03 -0.00 -0.03 0.00 7 1 -0.01 -0.05 -0.04 0.02 0.19 -0.09 0.03 0.17 -0.12 8 1 -0.07 -0.03 -0.02 -0.01 0.06 -0.04 -0.03 0.03 -0.05 9 1 -0.04 -0.02 0.02 0.03 0.06 -0.02 0.03 0.04 -0.01 10 1 -0.01 -0.01 0.02 0.00 0.05 -0.04 0.02 0.05 -0.02 11 7 0.01 -0.00 -0.00 -0.01 0.03 0.00 -0.00 0.01 -0.02 12 6 0.01 0.01 0.02 0.02 0.00 0.01 0.01 -0.00 -0.01 13 6 0.02 0.02 0.02 0.06 0.01 -0.00 0.04 -0.00 -0.03 14 8 0.03 0.03 0.03 0.08 -0.02 0.00 0.06 -0.03 -0.02 15 6 -0.01 0.01 0.03 0.02 -0.01 0.02 0.00 0.00 -0.01 16 16 -0.01 0.02 0.06 0.04 -0.02 0.03 0.01 -0.00 0.00 17 1 0.00 -0.01 -0.01 -0.02 0.05 -0.02 -0.02 0.03 -0.05 18 1 0.02 0.02 0.02 0.01 -0.02 0.03 0.02 -0.01 0.01 19 1 -0.01 0.00 0.03 -0.00 -0.01 0.02 -0.01 0.00 0.00 20 1 -0.02 -0.01 0.03 0.02 0.01 0.00 -0.00 0.01 -0.02 21 7 0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.01 0.02 0.05 22 6 -0.02 -0.03 0.01 0.00 -0.02 -0.03 -0.01 0.01 0.04 23 6 -0.01 -0.02 0.01 -0.06 -0.02 0.01 0.06 -0.00 -0.01 24 8 -0.03 -0.05 0.01 -0.02 0.02 0.03 0.03 -0.04 -0.05 25 6 -0.04 0.00 0.05 0.02 -0.05 -0.10 -0.03 0.04 0.12 26 6 -0.07 -0.00 0.05 0.05 -0.04 -0.07 -0.04 0.03 0.08 27 7 -0.10 -0.01 0.04 0.09 -0.05 -0.04 -0.09 0.04 0.05 28 6 -0.05 0.01 0.06 0.02 -0.03 -0.07 -0.01 0.01 0.08 29 6 -0.11 -0.01 0.04 0.10 -0.04 -0.02 -0.09 0.03 0.02 30 7 -0.08 0.00 0.06 0.05 -0.03 -0.04 -0.04 0.01 0.04 31 1 0.02 0.00 0.00 -0.03 -0.06 -0.09 0.01 0.04 0.13 32 1 -0.04 -0.06 0.01 0.05 0.01 0.00 -0.07 -0.01 -0.00 33 1 -0.06 0.01 0.06 0.08 -0.07 -0.13 -0.09 0.06 0.16 34 1 -0.01 0.02 0.06 -0.03 -0.06 -0.14 0.03 0.04 0.17 35 1 -0.13 -0.02 0.03 0.12 -0.05 -0.03 -0.13 0.05 0.04 36 1 -0.02 0.02 0.07 -0.01 -0.03 -0.09 0.03 0.00 0.10 37 1 -0.14 -0.02 0.04 0.13 -0.04 0.01 -0.12 0.03 -0.01 38 7 0.02 0.03 -0.03 0.00 0.02 -0.02 0.01 -0.02 -0.00 39 6 0.04 -0.03 -0.04 0.01 -0.01 -0.02 0.01 0.01 0.00 40 6 0.09 -0.09 0.00 0.06 -0.05 -0.01 -0.04 0.05 -0.01 41 8 0.19 -0.20 -0.02 0.09 -0.08 -0.02 -0.06 0.09 -0.01 42 6 0.04 -0.01 -0.03 0.01 0.02 -0.02 0.02 -0.02 0.00 43 6 0.02 -0.00 -0.02 -0.01 0.02 0.00 0.03 -0.03 -0.01 44 7 0.01 -0.01 -0.02 -0.04 0.03 0.06 0.08 -0.04 -0.09 45 6 -0.01 0.01 0.02 0.02 0.01 -0.02 0.00 -0.02 0.03 46 6 -0.02 0.00 0.01 -0.04 0.02 0.07 0.07 -0.03 -0.09 47 7 -0.03 0.01 0.03 -0.00 0.01 0.02 0.03 -0.02 -0.02 48 1 -0.01 -0.01 0.00 -0.00 0.02 -0.00 0.01 -0.04 -0.02 49 1 0.01 -0.06 -0.07 -0.02 -0.03 -0.04 0.04 0.04 0.02 50 1 0.06 -0.00 -0.02 0.02 0.03 -0.03 0.00 -0.04 0.02 51 1 0.06 -0.02 -0.03 0.01 0.03 -0.02 0.02 -0.04 0.00 52 1 0.02 -0.01 -0.04 -0.06 0.04 0.10 0.11 -0.05 -0.13 53 1 -0.01 0.02 0.03 0.04 -0.00 -0.07 -0.04 -0.00 0.09 54 1 -0.03 0.00 0.01 -0.06 0.03 0.11 0.10 -0.04 -0.14 55 30 -0.05 0.01 0.06 0.02 -0.01 -0.01 0.00 -0.01 0.01 56 6 -0.03 -0.02 -0.08 -0.08 -0.03 0.08 -0.07 -0.02 0.03 57 8 -0.05 -0.01 -0.09 -0.15 -0.17 0.18 -0.13 -0.15 0.12 58 6 -0.01 -0.04 -0.11 -0.08 0.00 0.08 -0.05 0.02 0.01 59 1 -0.02 -0.03 -0.13 -0.07 -0.19 0.04 -0.05 -0.15 -0.04 60 1 0.01 -0.04 -0.10 0.00 0.15 -0.04 0.03 0.15 -0.10 61 1 -0.00 -0.04 -0.12 -0.18 0.06 0.26 -0.12 0.08 0.17 62 7 -0.04 -0.02 -0.01 -0.12 0.03 -0.05 -0.13 0.00 -0.08 63 1 -0.05 -0.02 -0.01 -0.17 0.02 -0.05 -0.17 -0.02 -0.07 64 1 -0.03 -0.02 -0.01 -0.16 0.02 -0.05 -0.16 -0.01 -0.09 65 6 0.03 0.00 -0.02 -0.02 0.02 0.03 0.03 -0.00 0.05 66 8 0.04 0.02 -0.02 -0.01 -0.01 0.06 0.07 -0.03 0.11 67 6 0.02 -0.01 -0.04 -0.05 0.05 0.02 0.02 0.01 0.05 68 1 0.04 -0.01 -0.05 -0.04 0.04 0.01 0.07 -0.04 0.05 69 1 0.01 -0.03 -0.04 -0.06 0.07 -0.02 -0.03 0.04 -0.02 70 1 0.02 -0.02 -0.05 -0.08 0.06 0.05 0.00 0.06 0.11 71 7 0.01 0.01 0.01 0.07 0.03 -0.03 0.05 0.02 -0.05 72 1 0.00 -0.01 0.00 0.05 0.06 -0.03 0.04 0.05 -0.05 73 1 0.02 0.01 0.01 0.10 0.04 -0.04 0.07 0.02 -0.06 74 6 0.03 -0.06 -0.04 -0.02 0.01 0.05 -0.00 -0.01 -0.03 75 8 0.03 -0.09 -0.06 -0.01 0.05 0.13 -0.01 -0.05 -0.13 76 6 0.07 -0.05 -0.06 -0.04 -0.00 0.03 0.00 0.00 0.00 77 1 0.09 -0.06 -0.08 -0.08 0.01 0.06 0.05 -0.01 -0.03 78 1 0.07 -0.02 -0.06 -0.05 -0.03 -0.01 0.02 0.02 0.07 79 1 0.07 -0.07 -0.07 0.01 0.01 0.04 -0.06 -0.00 -0.00 80 7 0.03 0.01 -0.01 -0.14 -0.05 0.02 0.17 0.03 -0.01 81 1 0.05 0.02 -0.02 -0.17 -0.07 0.00 0.18 0.05 0.02 82 1 0.04 0.01 -0.01 -0.18 -0.05 0.04 0.22 0.02 -0.04 83 6 0.10 0.18 -0.08 -0.00 0.04 -0.04 0.03 -0.04 0.02 84 8 0.18 0.26 -0.13 0.00 0.04 -0.06 0.03 -0.02 0.04 85 6 0.09 0.23 -0.07 -0.01 0.07 -0.03 0.03 -0.08 0.01 86 1 0.04 0.35 -0.03 -0.02 0.10 -0.02 0.04 -0.10 -0.00 87 1 0.04 0.13 -0.04 -0.02 0.06 -0.01 0.04 -0.07 -0.01 88 1 0.20 0.25 -0.15 0.00 0.08 -0.06 0.02 -0.09 0.04 89 7 0.01 -0.00 0.06 0.06 -0.03 0.00 -0.06 0.04 -0.03 90 1 -0.06 0.08 0.07 0.03 0.00 0.01 -0.04 0.01 -0.03 91 1 0.04 -0.03 0.09 0.08 -0.05 0.01 -0.09 0.07 -0.04 7 8 9 A A A Frequencies -- 25.2172 25.5631 28.0056 Red. masses -- 5.7238 5.6681 5.0955 Frc consts -- 0.0021 0.0022 0.0024 IR Inten -- 7.5258 4.2886 3.8322 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.01 -0.01 -0.01 0.02 0.05 -0.01 -0.01 0.02 2 6 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.00 -0.01 0.01 3 6 0.00 0.01 0.02 0.01 -0.02 -0.08 -0.00 -0.01 -0.00 4 8 0.01 -0.00 0.02 -0.06 0.03 -0.12 -0.01 -0.00 -0.01 5 6 -0.01 0.01 0.01 -0.01 0.02 0.04 -0.01 -0.00 0.00 6 16 -0.02 0.02 0.02 0.00 -0.01 0.01 -0.00 -0.01 -0.01 7 1 0.01 -0.02 -0.01 -0.05 0.03 0.05 -0.02 -0.01 0.02 8 1 -0.03 0.01 -0.00 0.03 -0.08 0.04 0.01 -0.01 0.01 9 1 -0.02 0.01 0.01 -0.03 0.02 0.09 -0.01 -0.00 0.01 10 1 -0.00 0.01 0.01 -0.03 0.07 0.02 -0.02 0.00 -0.00 11 7 0.01 0.01 0.01 -0.03 0.03 -0.08 -0.01 0.00 -0.00 12 6 0.01 0.02 0.02 -0.01 0.03 -0.06 -0.00 -0.00 -0.00 13 6 0.01 0.02 0.02 0.00 0.04 -0.06 -0.00 0.00 -0.00 14 8 0.01 0.03 0.02 0.01 0.03 -0.06 0.00 0.00 -0.00 15 6 0.00 0.01 0.02 -0.02 0.02 -0.05 0.00 -0.01 -0.00 16 16 -0.00 0.02 0.03 -0.01 0.01 -0.02 0.01 -0.01 -0.00 17 1 0.02 -0.00 0.02 -0.07 0.04 -0.13 -0.01 0.01 -0.01 18 1 0.02 0.02 0.02 -0.01 0.03 -0.05 -0.01 -0.00 -0.01 19 1 0.00 0.01 0.02 -0.03 0.01 -0.05 0.00 -0.01 -0.01 20 1 -0.00 0.01 0.02 -0.02 0.01 -0.05 0.01 -0.00 0.00 21 7 0.06 -0.03 -0.02 0.01 -0.03 -0.03 -0.02 -0.01 0.06 22 6 0.01 -0.04 -0.01 -0.02 -0.03 -0.00 -0.02 -0.02 -0.03 23 6 -0.04 -0.07 0.02 -0.05 -0.02 0.02 0.05 -0.08 -0.07 24 8 -0.03 -0.05 0.02 -0.05 -0.02 0.04 0.07 -0.07 -0.16 25 6 -0.01 -0.01 -0.06 -0.03 -0.01 -0.02 -0.02 -0.01 0.00 26 6 -0.03 -0.02 -0.04 -0.04 -0.01 -0.01 -0.03 -0.02 -0.02 27 7 -0.04 -0.04 -0.03 -0.06 -0.02 -0.02 -0.06 -0.02 -0.03 28 6 -0.03 0.01 -0.02 -0.03 -0.00 -0.01 -0.01 -0.02 -0.01 29 6 -0.04 -0.03 -0.00 -0.06 -0.02 -0.01 -0.06 -0.02 -0.04 30 7 -0.03 -0.00 0.00 -0.04 -0.01 -0.00 -0.03 -0.02 -0.02 31 1 0.07 -0.01 -0.11 0.02 -0.01 -0.08 -0.02 -0.01 0.09 32 1 0.04 -0.06 0.01 -0.00 -0.05 0.02 -0.06 0.00 -0.07 33 1 0.04 -0.01 -0.09 -0.01 -0.01 -0.03 -0.05 0.00 0.02 34 1 -0.03 0.00 -0.09 -0.04 -0.00 -0.03 0.01 -0.01 0.03 35 1 -0.04 -0.06 -0.03 -0.07 -0.03 -0.02 -0.08 -0.02 -0.04 36 1 -0.02 0.03 -0.02 -0.01 0.00 0.00 0.01 -0.01 -0.00 37 1 -0.05 -0.04 0.01 -0.07 -0.02 -0.01 -0.08 -0.02 -0.05 38 7 -0.01 -0.01 -0.03 -0.03 -0.00 0.01 0.04 -0.03 -0.03 39 6 0.00 0.04 -0.03 -0.02 -0.01 0.00 -0.01 0.01 -0.01 40 6 -0.05 0.09 -0.07 -0.00 -0.03 0.01 -0.02 0.02 -0.02 41 8 -0.05 0.13 -0.07 0.01 -0.04 0.01 -0.03 0.04 -0.02 42 6 0.02 0.00 -0.02 -0.02 -0.01 0.01 -0.04 0.06 -0.05 43 6 0.03 -0.00 -0.03 -0.02 -0.01 0.01 -0.05 0.05 -0.02 44 7 0.10 -0.01 -0.13 -0.03 -0.01 0.02 -0.11 0.07 0.10 45 6 -0.03 0.01 0.05 -0.01 -0.00 -0.00 0.00 0.02 -0.08 46 6 0.08 -0.01 -0.11 -0.03 -0.00 0.01 -0.09 0.06 0.10 47 7 0.01 0.01 -0.01 -0.02 -0.00 -0.00 -0.03 0.03 -0.00 48 1 -0.03 -0.04 -0.03 -0.03 -0.00 0.02 0.04 -0.06 -0.08 49 1 0.04 0.07 -0.02 -0.03 -0.02 -0.01 -0.02 0.01 0.04 50 1 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.03 0.07 -0.11 51 1 0.04 -0.01 -0.02 -0.01 -0.01 0.01 -0.08 0.10 -0.04 52 1 0.15 -0.03 -0.20 -0.04 -0.01 0.03 -0.15 0.10 0.17 53 1 -0.08 0.03 0.13 -0.00 -0.00 -0.01 0.06 0.00 -0.17 54 1 0.12 -0.02 -0.18 -0.03 -0.00 0.01 -0.13 0.07 0.19 55 30 -0.02 0.02 0.02 -0.01 -0.00 -0.00 -0.01 -0.01 -0.02 56 6 -0.02 -0.03 -0.03 0.05 0.09 0.06 0.01 0.02 0.01 57 8 -0.05 -0.02 -0.03 0.12 0.10 0.05 0.03 0.04 -0.00 58 6 -0.01 -0.06 -0.04 0.04 0.15 0.09 0.01 0.03 0.02 59 1 -0.01 -0.10 -0.05 0.03 0.31 0.12 0.00 0.09 0.03 60 1 0.02 -0.04 -0.05 -0.07 0.08 0.14 -0.03 -0.00 0.05 61 1 -0.04 -0.05 -0.03 0.14 0.13 0.01 0.04 0.02 -0.02 62 7 -0.00 0.02 0.02 0.10 -0.08 -0.12 0.01 -0.01 -0.01 63 1 -0.01 0.02 0.02 0.17 -0.12 -0.09 0.02 -0.02 -0.01 64 1 0.01 0.02 0.03 0.12 -0.07 -0.19 0.01 -0.01 -0.02 65 6 0.01 0.01 -0.02 0.09 -0.00 0.08 -0.00 -0.00 0.01 66 8 -0.00 0.03 -0.04 0.19 -0.03 0.21 0.00 -0.01 0.02 67 6 0.01 0.00 -0.03 0.10 -0.00 0.08 -0.00 0.00 0.01 68 1 -0.00 0.03 -0.04 0.22 -0.16 0.10 0.00 -0.01 0.02 69 1 0.02 -0.01 -0.01 -0.01 0.02 -0.07 -0.01 0.01 -0.00 70 1 0.01 -0.01 -0.05 0.09 0.13 0.24 -0.01 0.01 0.03 71 7 0.01 0.01 0.02 0.02 0.06 -0.07 0.00 0.01 -0.00 72 1 0.01 0.00 0.02 0.00 0.07 -0.08 -0.00 0.00 -0.00 73 1 0.00 0.01 0.03 0.03 0.07 -0.08 0.00 0.01 -0.00 74 6 0.12 -0.03 0.11 0.04 -0.04 -0.00 -0.03 0.02 0.10 75 8 0.13 -0.06 0.24 0.04 -0.06 0.06 -0.03 0.02 0.06 76 6 0.20 -0.01 0.09 0.08 -0.04 -0.04 -0.03 0.05 0.20 77 1 0.14 -0.04 0.22 0.07 -0.04 -0.01 -0.06 0.01 0.30 78 1 0.16 -0.01 -0.06 0.07 -0.02 -0.09 -0.05 0.01 0.18 79 1 0.37 0.04 0.11 0.14 -0.05 -0.04 0.01 0.15 0.22 80 7 -0.11 -0.11 0.04 -0.08 -0.02 0.01 0.08 -0.14 -0.02 81 1 -0.10 -0.11 0.03 -0.07 -0.02 -0.01 0.07 -0.14 0.05 82 1 -0.14 -0.13 0.05 -0.10 -0.02 0.02 0.13 -0.16 -0.05 83 6 -0.01 -0.01 -0.02 -0.04 0.00 -0.00 0.13 -0.01 0.01 84 8 0.02 0.02 -0.02 -0.04 -0.00 -0.01 0.15 0.05 0.06 85 6 -0.03 -0.07 -0.02 -0.05 0.01 0.00 0.18 -0.05 -0.02 86 1 -0.04 -0.09 -0.05 -0.06 0.03 0.01 0.20 -0.07 -0.01 87 1 -0.03 -0.07 -0.02 -0.06 0.00 0.02 0.18 -0.06 -0.08 88 1 -0.04 -0.09 0.02 -0.04 0.02 -0.01 0.21 -0.07 0.01 89 7 -0.10 0.08 -0.09 -0.01 -0.02 0.02 -0.02 0.02 -0.03 90 1 -0.09 0.04 -0.09 -0.02 -0.01 0.02 -0.01 0.01 -0.03 91 1 -0.13 0.11 -0.11 0.00 -0.03 0.02 -0.03 0.03 -0.04 10 11 12 A A A Frequencies -- 31.8673 35.6088 36.2006 Red. masses -- 5.5408 1.1658 4.4684 Frc consts -- 0.0033 0.0009 0.0035 IR Inten -- 11.4340 4.7340 5.7127 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.05 0.01 0.00 -0.00 -0.00 0.02 -0.04 -0.01 2 6 -0.04 -0.04 0.01 0.00 -0.00 -0.00 0.02 -0.02 -0.01 3 6 -0.01 -0.03 -0.05 0.00 -0.00 -0.01 0.07 -0.00 -0.06 4 8 -0.10 -0.01 -0.07 -0.01 -0.00 -0.01 -0.05 0.01 -0.08 5 6 -0.06 0.00 0.03 0.00 -0.00 0.00 0.00 0.03 0.01 6 16 -0.06 0.03 0.04 0.00 0.00 0.00 0.01 0.05 -0.01 7 1 -0.05 -0.09 0.03 0.00 -0.00 0.00 0.02 -0.07 0.01 8 1 -0.04 -0.08 0.02 0.00 -0.01 0.00 0.02 -0.05 -0.00 9 1 -0.09 -0.01 0.06 -0.00 -0.00 0.00 -0.03 0.02 0.04 10 1 -0.05 0.04 0.02 0.00 0.00 0.00 0.00 0.07 -0.01 11 7 -0.06 0.01 -0.04 -0.00 -0.00 0.00 -0.04 0.01 0.04 12 6 -0.05 0.02 -0.00 -0.00 -0.01 0.01 0.00 -0.03 0.04 13 6 -0.02 0.03 -0.01 0.01 -0.01 0.00 0.06 -0.05 -0.00 14 8 0.01 0.03 0.00 0.01 -0.01 0.00 0.10 -0.09 0.01 15 6 -0.08 0.01 0.02 -0.00 -0.00 0.00 -0.02 -0.01 0.04 16 16 -0.05 -0.00 0.06 -0.00 -0.01 0.01 0.01 -0.03 0.04 17 1 -0.09 0.01 -0.08 -0.01 0.00 -0.00 -0.05 0.06 0.00 18 1 -0.03 0.02 0.02 0.00 -0.01 0.01 0.00 -0.07 0.09 19 1 -0.11 0.00 0.03 -0.01 -0.00 0.01 -0.04 0.01 0.07 20 1 -0.09 0.02 -0.00 -0.00 -0.00 0.00 -0.03 0.02 0.00 21 7 -0.02 0.01 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.03 22 6 0.04 0.02 -0.04 -0.00 0.00 -0.00 -0.01 0.01 0.04 23 6 0.04 0.01 -0.04 -0.00 0.01 -0.00 -0.00 0.01 0.03 24 8 0.06 0.02 -0.06 -0.01 0.01 0.01 -0.01 0.00 0.03 25 6 0.08 -0.03 -0.07 0.00 0.00 0.00 -0.03 0.03 0.05 26 6 0.10 -0.02 -0.03 0.00 0.00 0.00 -0.03 0.02 0.03 27 7 0.18 -0.03 0.04 0.01 0.00 0.00 -0.06 0.03 -0.00 28 6 0.02 0.00 -0.03 0.00 -0.00 0.00 -0.01 0.01 0.02 29 6 0.15 -0.02 0.07 0.01 0.00 0.00 -0.05 0.02 -0.02 30 7 0.05 -0.00 0.03 0.00 0.00 0.00 -0.02 0.01 -0.01 31 1 -0.03 -0.03 0.03 0.00 0.01 0.02 0.01 0.03 0.02 32 1 0.06 0.07 -0.04 0.00 -0.00 0.00 -0.03 -0.01 0.03 33 1 0.11 -0.06 -0.10 -0.00 -0.00 0.00 -0.04 0.04 0.07 34 1 0.03 -0.03 -0.11 0.00 0.00 0.00 -0.00 0.02 0.07 35 1 0.26 -0.04 0.06 0.01 0.00 0.00 -0.09 0.04 -0.01 36 1 -0.06 0.01 -0.07 -0.00 -0.00 0.00 0.02 -0.01 0.04 37 1 0.20 -0.02 0.12 0.01 0.00 0.00 -0.07 0.03 -0.05 38 7 0.01 -0.03 -0.01 -0.00 0.01 0.00 0.01 0.02 -0.01 39 6 0.02 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 40 6 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.01 0.01 -0.00 41 8 0.02 0.01 -0.03 0.00 -0.01 0.00 -0.01 0.01 0.00 42 6 0.03 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 43 6 0.03 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 44 7 0.09 -0.04 -0.09 0.00 -0.00 0.00 -0.02 0.02 0.01 45 6 -0.04 -0.01 0.08 0.00 -0.00 0.00 0.02 0.01 -0.04 46 6 0.06 -0.03 -0.07 0.00 -0.00 -0.00 -0.01 0.02 0.01 47 7 -0.02 -0.02 0.04 0.00 -0.00 0.00 0.01 0.01 -0.02 48 1 0.01 -0.04 -0.02 -0.00 0.01 0.00 0.01 0.03 -0.00 49 1 0.04 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 50 1 0.02 -0.04 0.01 -0.00 -0.00 0.00 0.00 0.02 -0.01 51 1 0.04 -0.04 -0.01 0.00 -0.00 0.00 -0.01 0.02 -0.01 52 1 0.14 -0.06 -0.17 0.00 -0.00 -0.00 -0.03 0.02 0.04 53 1 -0.09 0.00 0.16 -0.00 -0.00 0.00 0.04 0.01 -0.06 54 1 0.09 -0.04 -0.12 0.00 -0.00 -0.00 -0.02 0.02 0.02 55 30 -0.04 0.01 0.06 0.00 -0.00 0.00 0.01 0.01 -0.02 56 6 -0.03 -0.03 -0.01 0.00 -0.00 0.00 0.01 -0.05 -0.02 57 8 -0.01 0.01 -0.04 0.00 -0.00 0.00 0.01 -0.03 -0.03 58 6 -0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.01 -0.11 0.01 59 1 -0.03 -0.05 0.01 0.00 -0.01 0.00 0.01 -0.22 0.01 60 1 -0.04 -0.07 0.01 0.00 -0.00 0.00 0.04 -0.06 -0.03 61 1 -0.05 -0.06 -0.02 -0.00 -0.00 0.00 -0.11 -0.09 0.06 62 7 0.13 -0.05 -0.07 0.02 -0.00 -0.01 0.25 -0.01 -0.08 63 1 0.22 -0.06 -0.06 0.03 -0.01 -0.01 0.37 -0.01 -0.07 64 1 0.18 -0.04 -0.11 0.02 -0.00 -0.01 0.31 0.01 -0.12 65 6 -0.00 0.00 0.02 -0.01 -0.00 0.00 -0.12 0.01 0.04 66 8 0.06 -0.00 0.09 -0.01 -0.01 0.01 -0.13 -0.04 0.06 67 6 -0.02 -0.00 -0.02 -0.02 0.00 -0.00 -0.19 0.08 -0.00 68 1 0.06 -0.06 -0.03 -0.02 0.01 -0.01 -0.22 0.15 -0.03 69 1 -0.08 -0.00 -0.09 -0.01 0.01 -0.00 -0.15 0.12 0.01 70 1 -0.03 0.04 0.05 -0.02 -0.00 -0.00 -0.26 0.02 -0.02 71 7 -0.02 0.04 -0.03 0.01 -0.00 -0.01 0.07 -0.02 -0.06 72 1 -0.05 0.03 -0.05 0.00 -0.00 -0.01 0.02 0.01 -0.08 73 1 -0.00 0.04 -0.04 0.01 -0.01 -0.01 0.10 -0.03 -0.10 74 6 -0.07 0.06 0.01 -0.00 -0.00 -0.02 0.02 -0.00 0.02 75 8 -0.05 0.12 -0.02 -0.01 -0.01 -0.06 0.02 -0.02 0.03 76 6 -0.14 0.04 0.05 0.01 0.03 0.05 0.04 -0.01 -0.01 77 1 -0.13 0.06 0.00 -0.30 -0.02 0.54 0.14 -0.00 -0.16 78 1 -0.12 0.01 0.13 -0.13 -0.16 -0.40 0.08 0.07 0.12 79 1 -0.23 0.05 0.04 0.53 0.31 0.14 -0.11 -0.10 -0.04 80 7 0.02 -0.02 -0.02 0.01 0.03 -0.01 0.01 0.02 0.03 81 1 0.00 -0.03 -0.00 0.01 0.03 -0.01 0.02 0.02 0.03 82 1 0.02 -0.03 -0.02 0.01 0.03 -0.01 0.02 0.02 0.02 83 6 0.04 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 84 8 0.07 0.03 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 85 6 0.05 -0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.01 86 1 0.06 -0.05 -0.02 -0.02 0.02 0.00 -0.02 0.03 -0.00 87 1 0.05 -0.01 -0.02 -0.02 0.01 0.00 -0.02 0.01 0.00 88 1 0.03 -0.03 0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 89 7 -0.05 0.02 -0.03 0.00 -0.00 0.00 0.03 -0.00 -0.00 90 1 -0.06 0.01 -0.02 0.00 0.00 0.00 0.04 -0.00 -0.00 91 1 -0.06 0.03 -0.03 0.01 -0.00 0.01 0.03 -0.00 0.00 13 14 15 A A A Frequencies -- 39.9878 43.5661 44.3198 Red. masses -- 5.9032 4.4330 4.8639 Frc consts -- 0.0056 0.0050 0.0056 IR Inten -- 3.2616 8.2561 8.7801 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.01 -0.00 -0.04 -0.02 0.04 0.04 0.02 -0.05 2 6 0.01 0.05 0.02 -0.03 -0.04 0.01 0.01 0.01 -0.01 3 6 0.05 0.06 0.04 -0.03 -0.04 -0.01 -0.00 0.01 -0.01 4 8 0.05 0.05 0.05 -0.00 -0.02 -0.02 -0.04 -0.00 -0.00 5 6 -0.00 0.07 0.02 -0.03 -0.03 0.00 0.04 0.00 0.02 6 16 0.01 0.07 -0.00 -0.03 -0.01 0.00 0.02 -0.02 0.05 7 1 0.04 -0.03 0.02 -0.05 0.02 0.02 0.06 0.01 -0.05 8 1 -0.01 0.06 0.01 -0.00 -0.05 0.02 -0.02 0.01 -0.02 9 1 -0.01 0.07 0.04 -0.04 -0.03 0.00 0.05 0.01 0.02 10 1 -0.01 0.09 0.01 -0.03 -0.03 0.00 0.06 0.01 0.02 11 7 0.01 0.06 -0.01 0.04 -0.04 0.04 -0.06 -0.00 -0.05 12 6 0.02 0.05 -0.01 0.04 -0.03 0.06 -0.08 0.01 -0.05 13 6 0.02 0.09 0.02 0.06 -0.05 0.03 -0.09 0.02 -0.04 14 8 0.01 0.12 0.02 0.09 -0.07 0.04 -0.11 0.02 -0.05 15 6 0.05 0.01 0.00 0.00 -0.01 0.06 -0.07 0.00 -0.05 16 16 0.05 0.02 0.02 0.00 -0.01 0.06 -0.06 -0.00 -0.04 17 1 0.02 0.06 0.00 0.02 -0.04 0.02 -0.07 -0.01 -0.05 18 1 0.00 0.05 -0.03 0.06 -0.03 0.08 -0.08 0.02 -0.06 19 1 0.06 -0.01 -0.03 -0.01 0.01 0.08 -0.08 -0.01 -0.05 20 1 0.07 0.00 0.03 -0.01 -0.01 0.03 -0.07 0.00 -0.04 21 7 -0.06 -0.03 -0.01 -0.01 0.01 -0.04 -0.02 -0.03 -0.04 22 6 -0.05 -0.03 -0.05 -0.00 0.01 -0.03 -0.01 -0.02 -0.01 23 6 -0.03 -0.06 -0.06 0.01 0.03 -0.04 -0.00 0.02 -0.01 24 8 -0.01 -0.03 -0.09 0.05 0.06 -0.06 0.05 0.06 -0.01 25 6 -0.06 -0.03 -0.05 -0.01 0.02 -0.01 -0.01 -0.02 0.03 26 6 -0.06 -0.03 -0.05 -0.01 0.02 -0.01 -0.01 -0.02 0.04 27 7 -0.11 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0.04 -0.03 0.03 -0.00 0.06 -0.01 -0.06 46 6 0.04 -0.03 -0.11 0.03 0.01 -0.11 0.03 0.02 0.04 47 7 0.01 -0.00 -0.04 -0.02 0.03 -0.04 0.05 -0.01 -0.01 48 1 0.03 -0.01 0.05 0.07 0.08 -0.01 0.09 0.10 -0.03 49 1 0.00 -0.06 0.03 -0.00 -0.00 -0.01 0.03 0.05 -0.01 50 1 0.02 -0.05 0.07 -0.00 0.01 -0.04 -0.00 0.03 -0.08 51 1 0.02 -0.08 0.05 -0.03 0.01 -0.02 -0.02 0.06 -0.03 52 1 0.07 -0.08 -0.13 0.07 -0.01 -0.16 0.01 0.06 0.06 53 1 -0.04 0.02 0.11 -0.07 0.04 0.05 0.07 -0.03 -0.10 54 1 0.07 -0.04 -0.18 0.05 0.01 -0.15 0.03 0.02 0.10 55 30 -0.00 0.02 -0.02 -0.04 0.02 0.00 0.02 -0.02 0.04 56 6 -0.02 -0.02 -0.04 0.00 0.03 0.05 -0.00 -0.03 -0.05 57 8 -0.05 0.02 -0.06 0.04 0.01 0.06 -0.05 -0.05 -0.04 58 6 -0.02 -0.11 -0.03 0.01 0.11 0.04 0.01 -0.07 -0.07 59 1 0.00 -0.28 -0.05 -0.03 0.43 0.07 0.03 -0.35 -0.12 60 1 0.07 -0.04 -0.09 -0.14 -0.05 0.18 0.15 0.10 -0.21 61 1 -0.16 -0.09 0.05 0.24 0.05 -0.16 -0.17 -0.00 0.13 62 7 0.09 0.09 0.05 -0.07 -0.06 -0.02 0.02 0.02 -0.00 63 1 0.11 0.11 0.04 -0.11 -0.09 -0.01 0.06 0.03 -0.01 64 1 0.13 0.10 0.06 -0.09 -0.07 -0.04 0.03 0.02 -0.00 65 6 0.03 0.05 0.02 0.01 -0.03 -0.03 -0.01 -0.01 0.00 66 8 0.03 0.05 0.03 0.01 -0.01 -0.04 0.02 -0.01 0.03 67 6 0.04 0.06 0.04 -0.02 -0.03 -0.09 0.02 -0.03 0.03 68 1 0.06 0.00 0.06 -0.07 0.08 -0.13 0.09 -0.13 0.05 69 1 0.01 0.07 0.00 0.02 -0.05 -0.01 -0.03 -0.03 -0.04 70 1 0.05 0.10 0.08 -0.05 -0.12 -0.17 0.05 0.05 0.11 71 7 0.03 0.10 0.05 0.05 -0.06 -0.01 -0.09 0.02 -0.01 72 1 0.04 0.08 0.05 0.04 -0.04 -0.01 -0.07 0.01 -0.01 73 1 0.03 0.13 0.07 0.07 -0.07 -0.02 -0.10 0.02 -0.00 74 6 -0.08 -0.01 -0.01 -0.00 0.03 0.01 -0.01 -0.02 0.00 75 8 -0.07 -0.00 -0.04 0.00 0.05 0.06 0.00 -0.01 0.08 76 6 -0.09 -0.01 0.04 -0.01 0.02 -0.01 0.00 -0.03 -0.05 77 1 -0.12 -0.02 0.10 -0.01 0.03 -0.01 -0.06 -0.02 0.02 78 1 -0.10 -0.04 0.02 -0.01 0.02 -0.02 -0.03 -0.06 -0.16 79 1 -0.06 0.05 0.05 -0.00 0.01 -0.01 0.12 -0.03 -0.04 80 7 -0.05 -0.09 -0.03 -0.02 -0.00 -0.03 -0.06 -0.00 -0.01 81 1 -0.06 -0.10 -0.01 -0.05 -0.02 -0.02 -0.09 -0.03 -0.01 82 1 -0.03 -0.10 -0.04 -0.01 0.01 -0.03 -0.05 0.03 -0.01 83 6 -0.00 -0.04 0.06 0.01 0.00 0.00 0.03 0.03 -0.01 84 8 -0.03 -0.08 0.06 -0.04 -0.07 0.02 -0.02 -0.04 0.01 85 6 0.01 -0.03 0.05 0.06 0.06 -0.01 0.07 0.08 -0.02 86 1 0.03 -0.04 0.06 0.08 0.07 0.03 0.08 0.11 0.03 87 1 0.03 -0.00 0.04 0.06 0.07 -0.02 0.07 0.07 -0.02 88 1 -0.00 -0.02 0.05 0.06 0.07 -0.04 0.10 0.09 -0.06 89 7 0.09 -0.08 0.10 0.20 -0.08 0.04 0.22 -0.05 -0.00 90 1 0.10 -0.06 0.09 0.25 -0.08 0.02 0.28 -0.07 -0.02 91 1 0.11 -0.10 0.11 0.21 -0.10 0.06 0.21 -0.05 0.02 16 17 18 A A A Frequencies -- 50.0608 51.5940 54.3322 Red. masses -- 6.7733 1.7887 4.6644 Frc consts -- 0.0100 0.0028 0.0081 IR Inten -- 0.0831 7.5595 5.7534 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 -0.06 0.02 0.01 -0.03 -0.01 0.00 0.04 0.01 2 6 -0.04 -0.05 -0.00 0.00 -0.02 0.01 0.00 0.07 0.01 3 6 -0.05 -0.05 0.02 0.01 -0.02 0.01 0.04 0.07 0.02 4 8 -0.05 -0.06 0.03 0.01 -0.01 0.01 0.03 0.07 0.02 5 6 -0.04 -0.07 -0.04 0.00 -0.01 0.02 -0.01 0.09 0.02 6 16 -0.02 -0.08 -0.06 0.01 -0.02 0.01 -0.00 0.10 0.00 7 1 -0.09 -0.12 0.06 0.04 0.01 -0.03 0.03 0.06 -0.01 8 1 -0.01 -0.03 -0.00 -0.01 -0.02 0.01 -0.01 0.06 0.01 9 1 -0.03 -0.06 -0.04 -0.00 -0.01 0.03 -0.03 0.09 0.04 10 1 -0.07 -0.08 -0.04 -0.00 0.00 0.01 -0.02 0.11 0.01 11 7 -0.04 0.06 -0.03 -0.01 0.03 0.00 -0.01 -0.05 -0.03 12 6 -0.00 0.03 -0.01 -0.01 0.01 -0.02 -0.02 -0.01 0.01 13 6 0.02 0.13 0.05 -0.01 0.03 -0.01 -0.02 -0.01 0.01 14 8 0.05 0.24 0.07 -0.01 0.04 -0.01 -0.05 -0.05 -0.00 15 6 0.07 -0.05 0.02 0.02 0.00 -0.02 -0.05 -0.02 0.03 16 16 0.10 -0.06 0.07 0.01 0.01 -0.03 -0.02 -0.04 0.05 17 1 -0.02 0.07 -0.02 0.00 0.05 0.01 -0.03 -0.08 -0.04 18 1 -0.04 0.02 -0.06 -0.02 0.00 -0.03 0.00 0.01 0.02 19 1 0.07 -0.11 -0.04 0.04 -0.00 -0.04 -0.08 -0.02 0.05 20 1 0.11 -0.06 0.08 0.03 -0.01 0.00 -0.06 -0.01 0.00 21 7 0.03 0.00 0.06 -0.00 -0.00 -0.01 0.02 -0.01 0.09 22 6 0.03 0.00 0.07 0.00 -0.00 -0.00 0.01 -0.01 0.07 23 6 0.02 0.01 0.08 0.00 0.00 -0.00 -0.02 -0.05 0.08 24 8 -0.02 -0.03 0.10 0.00 0.01 -0.00 -0.07 -0.09 0.10 25 6 0.03 -0.00 0.05 0.00 -0.00 -0.00 0.01 -0.02 0.00 26 6 0.03 -0.01 0.02 0.00 -0.00 0.00 0.01 -0.02 -0.02 27 7 0.08 0.03 0.02 0.00 -0.00 0.00 0.05 -0.00 -0.01 28 6 -0.02 -0.05 -0.03 0.00 0.00 0.00 -0.02 -0.04 -0.04 29 6 0.06 0.01 -0.02 0.00 -0.00 0.01 0.04 -0.01 -0.02 30 7 -0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 -0.03 -0.04 31 1 0.03 0.02 0.11 -0.00 -0.00 -0.01 0.02 0.02 0.20 32 1 0.04 0.01 0.08 0.00 -0.00 -0.00 0.03 0.02 0.08 33 1 0.03 0.02 0.06 0.00 -0.00 -0.00 0.05 0.01 -0.01 34 1 0.03 -0.02 0.06 0.00 -0.00 -0.00 -0.02 -0.04 -0.01 35 1 0.13 0.06 0.04 0.00 -0.00 0.00 0.08 0.01 0.00 36 1 -0.07 -0.08 -0.04 0.00 0.00 0.00 -0.05 -0.05 -0.05 37 1 0.09 0.03 -0.03 0.00 -0.00 0.01 0.07 0.00 -0.02 38 7 0.01 0.03 -0.04 0.00 -0.00 0.00 -0.00 0.01 -0.02 39 6 -0.02 0.02 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.02 40 6 -0.03 0.02 -0.02 0.00 0.00 -0.00 -0.02 0.01 -0.01 41 8 -0.13 0.07 0.00 -0.00 0.00 -0.00 -0.09 0.05 0.00 42 6 -0.04 0.02 -0.06 0.00 -0.00 0.00 -0.01 0.00 -0.03 43 6 -0.03 0.01 -0.06 0.00 -0.00 0.00 -0.01 0.00 -0.03 44 7 -0.02 0.02 -0.05 0.00 -0.00 0.00 -0.03 0.01 0.00 45 6 -0.03 0.00 -0.06 -0.00 -0.00 0.00 0.01 -0.01 -0.05 46 6 -0.02 0.01 -0.04 0.00 -0.00 0.00 -0.02 0.00 0.00 47 7 -0.03 0.00 -0.04 0.00 -0.00 0.00 -0.00 -0.01 -0.03 48 1 0.01 0.04 -0.04 0.00 0.00 -0.00 -0.01 -0.00 -0.01 49 1 -0.02 0.02 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 50 1 -0.04 0.02 -0.08 0.00 -0.00 -0.00 -0.02 0.00 -0.04 51 1 -0.06 0.03 -0.05 0.00 0.00 0.00 -0.03 0.01 -0.02 52 1 -0.02 0.03 -0.05 0.00 -0.00 -0.00 -0.04 0.01 0.03 53 1 -0.03 -0.00 -0.06 -0.00 -0.00 0.01 0.02 -0.01 -0.08 54 1 -0.02 0.01 -0.03 0.00 -0.00 0.00 -0.04 0.01 0.02 55 30 -0.01 -0.04 -0.05 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 56 6 -0.02 -0.01 -0.01 -0.01 -0.05 -0.01 -0.03 0.00 0.01 57 8 0.04 0.07 -0.07 -0.07 -0.10 0.03 -0.08 -0.03 0.04 58 6 -0.07 -0.08 0.05 0.06 0.03 -0.10 0.01 0.03 -0.05 59 1 -0.02 -0.17 0.09 -0.04 0.56 -0.09 -0.04 0.35 -0.04 60 1 -0.05 -0.05 0.03 -0.13 -0.27 0.16 -0.09 -0.16 0.11 61 1 -0.17 -0.07 0.09 0.44 -0.09 -0.47 0.24 -0.05 -0.28 62 7 -0.09 -0.04 0.03 0.03 -0.01 0.01 0.10 0.09 0.02 63 1 -0.10 -0.04 0.02 0.03 -0.01 0.01 0.12 0.10 0.02 64 1 -0.11 -0.05 0.04 0.04 -0.01 0.01 0.14 0.10 0.02 65 6 -0.02 0.05 0.04 -0.03 0.03 0.03 0.06 -0.04 -0.05 66 8 -0.01 0.01 0.08 -0.06 0.00 0.02 0.11 0.00 -0.02 67 6 -0.03 0.08 0.07 -0.03 0.06 0.08 0.06 -0.10 -0.12 68 1 0.07 -0.07 0.11 -0.01 -0.01 0.11 0.06 -0.04 -0.17 69 1 -0.11 0.12 -0.07 -0.04 0.09 0.03 0.05 -0.16 -0.07 70 1 -0.03 0.20 0.22 -0.02 0.11 0.14 0.06 -0.16 -0.19 71 7 0.02 0.11 0.09 -0.00 0.03 0.00 0.01 0.02 0.03 72 1 -0.01 0.03 0.06 -0.00 0.01 0.00 0.02 0.04 0.04 73 1 0.04 0.18 0.13 -0.01 0.04 0.01 -0.00 0.01 0.03 74 6 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.00 75 8 0.02 -0.04 -0.05 0.00 0.00 0.01 -0.01 -0.06 -0.13 76 6 0.03 -0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.01 0.07 77 1 0.06 -0.02 -0.01 -0.01 0.00 -0.00 0.06 -0.03 0.03 78 1 0.04 0.00 0.06 -0.00 -0.00 -0.01 0.03 0.01 0.17 79 1 -0.01 -0.02 0.01 0.01 -0.00 -0.01 -0.10 0.00 0.06 80 7 0.06 0.05 0.05 -0.00 0.00 -0.00 0.03 -0.01 0.07 81 1 0.08 0.06 0.03 -0.01 -0.00 -0.00 0.06 0.01 0.06 82 1 0.05 0.05 0.05 -0.00 0.00 -0.00 0.01 -0.04 0.08 83 6 -0.00 0.03 -0.04 0.00 0.00 0.00 -0.00 0.02 -0.02 84 8 -0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.02 -0.03 85 6 0.01 0.06 -0.04 0.00 0.00 0.00 -0.01 0.03 -0.02 86 1 -0.01 0.13 -0.01 0.00 -0.00 0.00 -0.05 0.10 0.00 87 1 -0.02 0.01 -0.03 0.00 0.00 -0.00 -0.05 -0.04 0.00 88 1 0.08 0.08 -0.09 0.00 -0.00 0.00 0.05 0.03 -0.05 89 7 0.09 -0.04 -0.03 0.00 0.00 -0.00 0.08 -0.04 -0.03 90 1 0.13 -0.05 -0.04 0.00 -0.00 -0.00 0.09 -0.05 -0.03 91 1 0.07 -0.03 -0.02 0.00 0.00 -0.00 0.06 -0.03 -0.02 19 20 21 A A A Frequencies -- 58.6958 62.6123 63.6418 Red. masses -- 6.2105 5.4366 1.5473 Frc consts -- 0.0126 0.0126 0.0037 IR Inten -- 10.7328 1.9904 3.5516 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.02 -0.00 0.00 -0.01 0.06 0.00 -0.01 0.01 2 6 0.00 0.03 0.01 -0.01 0.03 0.09 -0.00 -0.01 0.01 3 6 0.01 0.03 0.03 0.07 0.05 0.04 0.00 -0.01 0.01 4 8 -0.01 0.02 0.03 0.18 0.11 0.02 0.02 0.00 0.01 5 6 0.00 0.04 0.01 -0.04 0.10 0.13 -0.00 -0.00 0.02 6 16 0.02 0.01 -0.01 -0.00 0.02 0.07 0.01 -0.02 0.01 7 1 0.03 0.02 -0.00 0.04 -0.01 0.06 0.01 -0.02 0.01 8 1 -0.01 0.04 0.01 -0.04 -0.01 0.09 -0.01 -0.01 0.01 9 1 0.00 0.04 0.03 -0.05 0.10 0.23 0.00 -0.00 0.03 10 1 -0.01 0.05 0.01 -0.07 0.18 0.09 -0.01 0.01 0.01 11 7 -0.05 -0.03 -0.05 0.04 0.00 -0.03 0.00 0.02 -0.00 12 6 -0.03 -0.01 0.01 0.07 -0.03 -0.04 0.00 0.01 -0.01 13 6 -0.01 0.05 0.05 0.08 -0.03 -0.05 -0.01 0.01 -0.00 14 8 -0.02 0.06 0.05 0.01 -0.13 -0.08 -0.04 -0.01 -0.02 15 6 -0.03 -0.07 0.05 0.09 -0.04 -0.05 0.02 0.01 -0.02 16 16 0.02 -0.11 0.10 0.01 0.03 -0.06 0.00 0.02 -0.04 17 1 -0.08 -0.06 -0.07 0.08 0.04 -0.01 -0.01 0.03 -0.03 18 1 -0.03 0.00 -0.00 0.05 -0.05 -0.05 -0.01 0.00 -0.02 19 1 -0.06 -0.11 0.04 0.14 -0.03 -0.08 0.04 0.00 -0.03 20 1 -0.02 -0.06 0.06 0.08 -0.08 -0.01 0.03 -0.00 0.00 21 7 -0.02 0.01 -0.06 0.00 -0.00 -0.02 0.00 -0.00 -0.00 22 6 0.00 0.02 -0.03 0.02 0.00 -0.01 0.00 0.00 -0.00 23 6 0.06 0.09 -0.06 0.03 0.02 -0.01 -0.00 -0.00 -0.00 24 8 0.10 0.12 -0.07 0.02 0.02 -0.01 -0.00 -0.00 0.00 25 6 0.00 0.02 0.08 0.02 -0.00 0.02 0.00 -0.00 -0.01 26 6 0.01 0.02 0.05 0.02 -0.00 0.03 0.00 0.00 -0.00 27 7 -0.04 0.03 0.01 0.08 0.00 0.07 0.01 -0.00 0.00 28 6 0.03 -0.01 0.04 -0.06 -0.01 0.01 -0.00 0.00 -0.00 29 6 -0.04 0.02 -0.03 0.04 -0.00 0.06 0.01 -0.00 0.01 30 7 -0.00 -0.01 -0.01 -0.05 -0.01 0.03 -0.00 0.00 0.00 31 1 -0.02 -0.03 -0.20 0.00 -0.02 -0.06 0.00 -0.00 -0.00 32 1 -0.03 -0.02 -0.04 0.01 -0.00 -0.01 0.00 0.00 -0.00 33 1 -0.07 0.02 0.12 0.01 -0.02 0.02 0.01 -0.00 -0.01 34 1 0.07 0.03 0.13 0.03 0.01 0.02 -0.00 0.00 -0.01 35 1 -0.06 0.05 0.01 0.15 0.01 0.09 0.01 -0.00 0.01 36 1 0.06 -0.02 0.06 -0.12 -0.02 -0.02 -0.01 0.00 -0.00 37 1 -0.07 0.03 -0.06 0.07 0.00 0.08 0.01 -0.00 0.01 38 7 0.00 0.01 -0.02 -0.03 -0.03 -0.03 -0.01 -0.01 0.00 39 6 -0.01 -0.01 -0.02 -0.05 -0.03 -0.03 -0.00 -0.00 0.00 40 6 -0.04 -0.01 0.01 -0.06 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-0.02 58 6 0.01 -0.01 -0.04 0.02 -0.02 -0.03 0.01 -0.02 -0.01 59 1 -0.02 0.12 -0.04 0.03 -0.19 -0.07 0.00 -0.02 -0.02 60 1 -0.02 -0.09 0.03 0.12 0.07 -0.10 0.02 -0.02 -0.01 61 1 0.09 -0.05 -0.14 -0.09 0.01 0.07 0.00 -0.02 -0.02 62 7 0.04 0.05 0.03 -0.01 -0.01 0.02 -0.02 -0.01 0.01 63 1 0.07 0.07 0.03 -0.11 -0.05 0.04 -0.04 -0.02 0.01 64 1 0.06 0.06 0.04 0.02 0.00 -0.00 -0.03 -0.01 0.01 65 6 0.03 -0.04 -0.02 -0.01 0.00 -0.01 0.02 0.01 0.04 66 8 0.11 -0.02 0.06 -0.06 -0.04 -0.04 0.06 -0.02 0.10 67 6 0.00 -0.07 -0.12 0.01 0.04 0.07 -0.07 0.04 -0.06 68 1 0.04 -0.03 -0.17 0.10 -0.14 0.13 -0.38 0.51 -0.16 69 1 -0.03 -0.11 -0.12 -0.07 0.10 -0.08 0.21 -0.01 0.32 70 1 -0.03 -0.11 -0.14 0.02 0.20 0.24 -0.14 -0.35 -0.47 71 7 0.02 0.08 0.08 0.15 0.08 -0.01 0.01 0.04 0.02 72 1 0.01 0.05 0.08 0.19 0.14 0.01 0.02 0.04 0.02 73 1 0.02 0.11 0.10 0.14 0.07 -0.01 -0.00 0.03 0.02 74 6 0.01 0.03 0.02 0.01 0.01 0.01 0.00 0.00 -0.00 75 8 0.02 0.07 0.18 0.01 0.03 0.06 0.00 0.00 -0.00 76 6 0.01 0.00 -0.08 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 77 1 -0.07 0.04 -0.04 -0.03 0.01 -0.01 -0.00 0.00 -0.00 78 1 -0.02 -0.02 -0.22 -0.01 -0.01 -0.06 -0.00 -0.00 -0.01 79 1 0.14 -0.03 -0.08 0.04 -0.01 -0.02 0.00 0.00 -0.00 80 7 0.05 0.09 -0.06 0.04 0.04 -0.02 -0.00 -0.00 -0.00 81 1 0.01 0.06 -0.05 0.03 0.03 -0.02 -0.00 -0.00 -0.00 82 1 0.08 0.12 -0.08 0.04 0.04 -0.02 -0.01 -0.00 0.00 83 6 -0.02 -0.02 -0.02 -0.00 0.01 -0.03 0.00 0.00 -0.00 84 8 -0.07 -0.08 -0.01 -0.00 0.01 -0.03 0.01 0.01 -0.00 85 6 0.02 0.04 -0.03 0.04 0.05 -0.04 0.00 -0.00 -0.00 86 1 0.05 0.03 0.01 0.03 0.11 0.01 0.00 -0.01 -0.00 87 1 0.04 0.07 -0.04 0.01 0.01 -0.05 0.00 -0.00 -0.00 88 1 -0.00 0.05 -0.06 0.09 0.07 -0.10 0.00 -0.00 0.00 89 7 -0.19 0.10 0.06 -0.02 -0.05 -0.02 0.01 -0.01 -0.01 90 1 -0.17 0.11 0.05 -0.01 -0.04 -0.02 0.01 -0.01 -0.01 91 1 -0.18 0.09 0.08 -0.04 -0.04 -0.01 0.01 -0.01 -0.01 22 23 24 A A A Frequencies -- 66.6635 69.4489 72.1666 Red. masses -- 3.7227 5.5324 2.7594 Frc consts -- 0.0097 0.0157 0.0085 IR Inten -- 15.7161 3.3384 4.5560 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 0.01 0.02 -0.00 0.00 0.04 0.01 -0.01 2 6 -0.01 0.02 -0.01 0.00 -0.01 0.02 0.01 -0.02 0.02 3 6 0.00 0.02 -0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 4 8 0.01 0.02 0.00 0.01 0.00 0.00 -0.04 -0.03 0.01 5 6 -0.02 0.02 -0.03 0.00 -0.00 0.04 0.02 -0.02 0.04 6 16 -0.01 0.03 -0.04 0.01 -0.02 0.03 0.03 -0.03 0.02 7 1 -0.04 -0.03 0.03 0.04 0.02 -0.02 0.09 0.10 -0.07 8 1 0.01 0.03 -0.01 -0.01 -0.02 0.02 -0.01 -0.03 0.01 9 1 -0.02 0.02 -0.04 0.00 0.00 0.06 0.02 -0.02 0.05 10 1 -0.02 0.01 -0.03 -0.00 0.02 0.03 0.02 -0.00 0.03 11 7 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 -0.01 0.02 12 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.02 13 6 0.01 -0.00 -0.00 -0.02 -0.01 -0.01 -0.01 0.01 0.04 14 8 0.00 -0.01 -0.00 -0.04 -0.03 -0.02 0.01 0.06 0.05 15 6 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 0.02 16 16 0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.02 17 1 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.02 0.03 18 1 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.01 0.00 0.01 19 1 -0.00 -0.01 0.00 0.00 -0.01 -0.02 0.02 -0.02 0.01 20 1 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.02 -0.02 0.04 21 7 -0.03 0.00 -0.01 -0.00 -0.02 0.04 0.01 0.02 -0.02 22 6 -0.02 0.01 0.04 -0.00 -0.01 0.07 0.01 0.02 -0.02 23 6 -0.03 0.05 0.05 -0.02 0.00 0.08 0.00 0.02 -0.01 24 8 -0.00 0.08 0.06 0.01 0.03 0.10 -0.02 -0.00 0.00 25 6 -0.02 0.01 0.06 0.00 -0.01 0.03 0.01 0.02 -0.02 26 6 -0.01 0.01 0.04 -0.00 -0.02 0.02 0.00 0.01 -0.02 27 7 -0.02 0.03 0.01 0.08 0.01 0.04 0.01 0.01 -0.01 28 6 0.01 -0.01 0.03 -0.09 -0.05 -0.02 -0.02 0.01 -0.02 29 6 -0.01 0.02 -0.01 0.04 -0.00 0.02 -0.01 0.01 -0.01 30 7 0.01 -0.00 -0.01 -0.07 -0.04 -0.02 -0.03 0.01 -0.02 31 1 -0.03 -0.03 -0.10 -0.00 -0.02 0.06 0.01 0.02 -0.02 32 1 -0.02 -0.01 0.05 0.02 -0.01 0.08 0.02 0.02 -0.01 33 1 -0.04 0.02 0.07 0.02 -0.00 0.03 0.02 0.01 -0.03 34 1 -0.00 0.00 0.08 -0.01 -0.03 0.03 0.01 0.02 -0.03 35 1 -0.05 0.05 0.01 0.15 0.04 0.07 0.02 0.01 -0.01 36 1 0.02 -0.03 0.04 -0.17 -0.07 -0.05 -0.03 0.02 -0.03 37 1 -0.02 0.03 -0.03 0.08 0.02 0.03 -0.01 0.00 -0.01 38 7 0.01 -0.08 0.01 0.09 0.04 -0.03 -0.04 -0.03 0.01 39 6 0.01 -0.04 0.01 0.02 0.05 -0.01 -0.04 -0.02 0.00 40 6 0.01 -0.02 -0.02 0.06 0.00 0.02 -0.02 -0.03 -0.00 41 8 -0.02 0.04 -0.02 0.16 -0.11 0.00 -0.04 -0.01 -0.00 42 6 0.01 -0.02 0.01 -0.05 0.13 -0.08 -0.04 -0.01 0.01 43 6 -0.00 -0.02 0.02 -0.05 0.12 -0.09 -0.04 -0.01 0.01 44 7 -0.00 -0.02 0.00 0.01 0.13 -0.11 -0.03 -0.01 -0.01 45 6 -0.00 -0.01 0.02 -0.06 0.10 -0.06 -0.04 -0.00 0.00 46 6 -0.01 -0.01 -0.00 0.02 0.11 -0.10 -0.02 -0.01 -0.03 47 7 -0.01 -0.01 0.01 -0.02 0.09 -0.07 -0.02 -0.00 -0.02 48 1 -0.01 -0.12 -0.00 0.09 0.03 -0.06 -0.06 -0.05 0.01 49 1 0.02 -0.03 0.04 -0.03 0.01 0.05 -0.04 -0.03 0.01 50 1 0.01 -0.02 0.00 -0.03 0.14 -0.18 -0.03 -0.01 0.01 51 1 0.00 -0.01 0.01 -0.13 0.17 -0.06 -0.03 -0.01 0.01 52 1 -0.00 -0.03 -0.00 0.03 0.14 -0.13 -0.03 -0.01 -0.01 53 1 -0.01 -0.00 0.03 -0.10 0.09 -0.04 -0.04 0.00 0.01 54 1 -0.01 -0.02 -0.01 0.07 0.11 -0.12 -0.02 -0.01 -0.04 55 30 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 -0.00 -0.02 56 6 -0.02 -0.00 0.01 0.01 0.00 -0.01 0.04 0.02 -0.02 57 8 0.00 0.03 -0.01 -0.01 -0.02 0.01 -0.03 -0.08 0.06 58 6 -0.05 -0.04 0.05 0.04 0.03 -0.05 0.11 0.14 -0.10 59 1 -0.04 0.13 0.10 0.04 -0.11 -0.11 0.09 -0.24 -0.25 60 1 -0.14 -0.16 0.15 0.13 0.14 -0.14 0.31 0.44 -0.36 61 1 0.02 -0.09 -0.11 -0.02 0.08 0.08 -0.03 0.28 0.26 62 7 0.01 0.03 0.00 0.00 -0.02 0.00 0.08 -0.01 0.01 63 1 0.00 0.04 -0.00 -0.00 -0.03 0.01 0.13 -0.00 0.01 64 1 0.01 0.04 0.01 0.01 -0.02 -0.01 0.10 -0.01 -0.00 65 6 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.01 66 8 0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.01 67 6 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.02 0.01 68 1 0.04 -0.04 -0.01 -0.02 0.00 -0.00 -0.01 0.01 0.01 69 1 -0.01 -0.01 -0.03 -0.01 0.00 -0.00 0.03 -0.03 0.04 70 1 0.02 0.01 0.02 -0.02 -0.00 -0.00 0.02 -0.04 -0.02 71 7 0.01 0.00 -0.00 0.00 0.02 0.01 -0.03 -0.02 0.04 72 1 0.01 0.01 0.00 0.01 0.02 0.01 -0.03 -0.05 0.03 73 1 0.01 0.00 -0.00 -0.01 0.01 0.01 -0.02 -0.00 0.05 74 6 -0.03 -0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.03 0.00 75 8 -0.02 0.03 0.07 -0.02 -0.04 -0.04 0.01 0.04 0.02 76 6 -0.05 -0.05 -0.15 -0.02 -0.05 -0.05 0.00 0.03 0.00 77 1 -0.20 0.00 -0.04 -0.08 -0.03 -0.00 0.01 0.03 -0.01 78 1 -0.11 -0.11 -0.36 -0.04 -0.07 -0.11 0.01 0.03 0.02 79 1 0.17 -0.05 -0.13 0.05 -0.04 -0.04 -0.01 0.02 0.00 80 7 -0.08 0.05 0.04 -0.07 -0.01 0.08 0.03 0.04 -0.02 81 1 -0.09 0.03 0.01 -0.08 -0.02 0.06 0.04 0.05 -0.03 82 1 -0.08 0.07 0.04 -0.09 0.01 0.09 0.02 0.03 -0.02 83 6 0.09 -0.02 0.02 0.06 -0.07 0.03 -0.01 0.01 -0.00 84 8 0.20 0.13 0.02 0.02 -0.10 0.10 0.05 0.09 -0.01 85 6 0.02 -0.16 0.03 0.08 -0.14 0.02 -0.05 -0.05 0.01 86 1 0.06 -0.39 -0.12 0.13 -0.26 -0.03 -0.03 -0.14 -0.06 87 1 0.09 -0.03 0.00 0.13 -0.06 -0.03 -0.02 0.00 0.00 88 1 -0.18 -0.23 0.21 -0.01 -0.17 0.11 -0.13 -0.08 0.09 89 7 0.06 -0.08 -0.06 -0.06 0.10 0.08 0.03 -0.07 -0.02 90 1 0.04 -0.09 -0.06 -0.04 0.12 0.08 0.01 -0.06 -0.02 91 1 0.04 -0.05 -0.08 0.01 0.05 0.09 0.03 -0.06 -0.02 25 26 27 A A A Frequencies -- 75.9409 77.6022 81.3776 Red. masses -- 3.2998 5.0222 4.8669 Frc consts -- 0.0112 0.0178 0.0190 IR Inten -- 5.8493 3.8024 6.0443 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.04 -0.02 -0.01 -0.02 0.02 -0.01 0.01 -0.00 2 6 -0.01 0.03 -0.03 -0.01 -0.03 0.03 -0.01 0.02 -0.01 3 6 0.01 0.03 -0.02 -0.01 -0.02 0.01 -0.00 0.02 -0.01 4 8 -0.04 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.02 -0.02 5 6 -0.00 0.02 -0.04 -0.02 -0.01 0.04 -0.01 0.02 0.00 6 16 -0.02 0.04 -0.02 -0.02 0.01 0.03 -0.01 0.01 0.01 7 1 -0.02 0.05 -0.03 0.01 0.01 0.00 -0.02 0.00 0.00 8 1 0.00 0.04 -0.03 -0.02 -0.04 0.03 -0.01 0.01 -0.00 9 1 -0.00 0.02 -0.07 -0.04 -0.01 0.05 -0.01 0.02 0.01 10 1 0.01 0.00 -0.03 -0.02 0.00 0.04 -0.01 0.03 -0.00 11 7 0.04 0.00 0.04 0.02 0.01 0.01 0.01 -0.00 -0.00 12 6 0.02 0.00 -0.01 0.02 0.00 0.01 -0.00 -0.00 -0.02 13 6 0.01 0.00 -0.00 0.03 0.01 0.00 -0.01 -0.01 -0.03 14 8 0.09 0.11 0.04 0.07 0.04 0.02 0.01 0.01 -0.02 15 6 0.03 0.01 -0.02 0.01 0.01 0.01 0.00 0.00 -0.03 16 16 0.02 0.02 -0.03 -0.02 0.04 0.01 0.00 0.01 -0.02 17 1 0.07 -0.00 0.07 0.02 0.01 0.02 0.03 -0.00 0.02 18 1 0.02 0.00 -0.01 0.02 0.00 0.01 -0.00 -0.00 -0.03 19 1 0.05 0.02 -0.02 0.03 0.02 0.00 0.00 0.00 -0.03 20 1 0.03 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 -0.03 21 7 -0.03 -0.02 0.01 0.04 0.01 0.02 0.03 -0.06 0.01 22 6 -0.03 -0.02 0.02 0.07 0.02 0.04 0.09 -0.04 0.02 23 6 -0.00 -0.01 0.00 -0.01 0.02 0.09 0.07 -0.00 0.04 24 8 0.02 0.01 -0.02 0.02 0.05 0.13 -0.04 -0.10 0.12 25 6 -0.03 -0.01 0.06 0.07 0.01 -0.07 0.10 -0.06 0.00 26 6 -0.02 -0.01 0.04 0.03 0.00 -0.05 0.06 -0.07 -0.02 27 7 0.06 0.03 0.06 -0.07 -0.05 -0.07 -0.07 -0.11 -0.06 28 6 -0.05 -0.03 0.02 0.05 0.04 -0.01 0.08 -0.05 -0.01 29 6 0.06 0.02 0.05 -0.12 -0.05 -0.05 -0.12 -0.12 -0.07 30 7 0.00 -0.01 0.02 -0.04 0.01 -0.01 -0.04 -0.08 -0.03 31 1 -0.03 -0.02 -0.03 0.04 -0.01 0.06 0.02 -0.12 -0.06 32 1 -0.05 -0.03 0.01 0.12 0.05 0.07 0.11 -0.03 0.04 33 1 -0.06 -0.01 0.07 0.15 0.01 -0.11 0.11 -0.04 0.00 34 1 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-0.02 0.08 -0.11 -0.09 71 7 -0.07 -0.12 -0.05 0.00 -0.03 -0.02 -0.03 -0.04 -0.04 72 1 -0.08 -0.12 -0.05 -0.00 -0.02 -0.02 -0.03 -0.03 -0.03 73 1 -0.04 -0.06 -0.03 0.03 -0.00 -0.01 -0.02 -0.03 -0.03 74 6 -0.02 -0.04 0.00 -0.01 0.03 -0.04 -0.02 0.01 0.05 75 8 -0.02 -0.05 0.03 0.00 0.08 -0.10 0.01 0.12 0.13 76 6 0.00 -0.05 -0.05 -0.08 0.00 -0.04 -0.12 -0.05 -0.02 77 1 -0.05 -0.03 -0.01 -0.15 0.04 -0.01 -0.24 0.02 0.01 78 1 -0.02 -0.05 -0.14 -0.10 -0.07 -0.08 -0.16 -0.15 -0.11 79 1 0.09 -0.05 -0.05 -0.05 0.02 -0.04 -0.05 -0.06 -0.02 80 7 -0.01 -0.03 0.02 -0.12 -0.02 0.09 0.20 0.14 -0.05 81 1 -0.02 -0.04 0.03 -0.13 -0.03 0.06 0.24 0.16 -0.10 82 1 0.01 -0.02 0.01 -0.18 -0.02 0.13 0.18 0.15 -0.04 83 6 0.02 -0.02 -0.01 0.07 -0.04 -0.02 -0.02 0.01 0.01 84 8 -0.02 -0.07 0.01 0.04 -0.09 -0.02 -0.02 0.01 0.00 85 6 0.10 0.06 -0.03 0.09 0.01 -0.02 -0.04 0.01 0.01 86 1 0.07 0.23 0.08 0.07 0.09 0.03 -0.09 0.11 0.03 87 1 0.04 -0.04 -0.04 0.06 -0.03 -0.00 -0.09 -0.08 0.03 88 1 0.25 0.10 -0.16 0.14 0.03 -0.08 0.06 0.01 -0.03 89 7 -0.04 -0.01 -0.02 -0.09 0.07 0.02 0.02 0.01 -0.01 90 1 -0.03 -0.02 -0.02 -0.02 0.03 0.00 0.01 0.02 -0.00 91 1 -0.05 -0.00 -0.02 -0.15 0.10 0.03 0.04 0.00 -0.01 28 29 30 A A A Frequencies -- 83.7254 88.3105 94.2142 Red. masses -- 3.3599 3.9857 4.2045 Frc consts -- 0.0139 0.0183 0.0220 IR Inten -- 5.1340 10.5801 4.7425 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.01 0.01 -0.05 0.02 -0.02 -0.00 0.02 0.00 2 6 0.01 0.02 0.01 -0.05 -0.00 -0.02 -0.01 0.02 0.01 3 6 0.01 0.02 0.01 -0.04 -0.00 -0.06 0.01 0.03 -0.01 4 8 0.06 0.03 0.02 -0.11 0.00 -0.07 0.01 0.04 -0.01 5 6 0.01 0.02 0.01 -0.05 0.02 0.00 -0.00 0.03 0.03 6 16 0.00 0.03 0.03 -0.03 -0.05 -0.02 0.01 -0.03 0.01 7 1 0.01 -0.01 0.02 -0.06 0.01 -0.01 -0.00 0.01 0.01 8 1 0.01 0.02 0.01 -0.05 -0.03 -0.01 -0.01 0.01 0.01 9 1 0.01 0.02 -0.00 -0.04 0.02 0.06 0.01 0.04 0.07 10 1 0.03 0.00 0.02 -0.06 0.07 -0.02 -0.02 0.07 0.01 11 7 -0.02 -0.01 -0.04 0.05 0.01 0.07 -0.02 -0.03 -0.04 12 6 -0.01 -0.02 -0.04 0.02 0.02 0.04 -0.02 -0.03 -0.04 13 6 0.03 0.00 -0.04 -0.01 0.00 0.04 -0.00 0.00 -0.02 14 8 0.13 0.11 0.01 -0.11 -0.11 -0.01 0.02 0.03 -0.01 15 6 -0.02 -0.02 -0.03 0.05 0.01 0.02 -0.01 -0.06 -0.02 16 16 -0.02 -0.00 0.01 0.04 0.01 -0.00 0.01 -0.06 0.02 17 1 0.00 -0.00 -0.02 0.06 0.00 0.08 0.00 -0.03 -0.01 18 1 -0.00 -0.02 -0.03 0.01 0.02 0.01 -0.03 -0.03 -0.05 19 1 -0.03 -0.02 -0.03 0.06 0.01 0.01 -0.02 -0.08 -0.04 20 1 -0.03 -0.03 -0.04 0.06 0.02 0.05 -0.00 -0.06 -0.01 21 7 0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.03 0.02 -0.04 22 6 0.00 -0.00 -0.02 0.00 -0.01 -0.01 0.03 0.03 -0.01 23 6 0.01 -0.00 -0.03 0.02 -0.01 -0.01 0.00 0.07 0.02 24 8 0.00 -0.01 -0.03 0.03 0.01 -0.03 0.10 0.16 0.02 25 6 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.04 0.01 -0.01 26 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.04 0.00 0.01 27 7 0.03 -0.01 0.03 0.01 -0.01 0.02 -0.08 -0.03 -0.03 28 6 -0.04 -0.00 0.00 -0.00 -0.01 0.01 0.10 0.02 0.04 29 6 0.01 -0.01 0.04 0.01 -0.01 0.01 -0.09 -0.04 -0.03 30 7 -0.03 -0.00 0.02 -0.00 -0.01 0.01 0.02 -0.00 0.02 31 1 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0.05 0.03 -0.04 -0.08 -0.02 0.02 50 1 -0.01 -0.01 -0.05 0.03 -0.02 -0.01 -0.06 0.05 -0.05 51 1 -0.02 -0.01 -0.04 0.03 -0.04 -0.03 -0.07 0.10 0.00 52 1 -0.04 0.02 0.04 -0.01 -0.01 0.03 0.05 0.05 -0.06 53 1 0.08 -0.04 -0.15 0.07 -0.02 -0.08 -0.14 0.00 0.13 54 1 -0.03 0.00 0.05 -0.04 -0.01 0.06 0.09 0.01 -0.04 55 30 -0.02 -0.01 0.02 -0.00 -0.01 0.00 0.01 -0.05 0.01 56 6 0.00 -0.00 0.01 -0.04 0.02 -0.01 -0.02 0.01 0.00 57 8 0.01 0.02 -0.01 -0.03 0.02 -0.01 -0.02 0.02 -0.01 58 6 -0.01 -0.05 0.02 -0.05 0.03 0.01 -0.02 -0.02 0.01 59 1 -0.01 0.03 0.06 -0.05 0.04 0.02 -0.02 0.02 0.03 60 1 -0.05 -0.12 0.09 -0.07 0.02 0.01 -0.04 -0.07 0.05 61 1 0.01 -0.08 -0.06 -0.05 0.02 -0.00 -0.01 -0.05 -0.05 62 7 -0.04 0.01 0.02 0.07 -0.01 -0.07 0.02 0.02 -0.02 63 1 -0.08 0.01 0.02 0.16 -0.01 -0.06 0.03 0.01 -0.01 64 1 -0.05 0.01 0.02 0.11 0.00 -0.10 0.04 0.02 -0.03 65 6 -0.00 -0.02 0.01 0.03 0.02 0.01 -0.00 -0.04 -0.00 66 8 -0.01 -0.03 0.01 -0.05 0.06 -0.11 -0.03 -0.03 -0.04 67 6 0.00 -0.00 0.04 0.11 -0.02 0.10 0.05 -0.05 0.08 68 1 -0.09 0.08 0.04 -0.08 0.14 0.14 -0.11 0.07 0.11 69 1 0.08 -0.01 0.13 0.27 -0.07 0.35 0.18 -0.07 0.26 70 1 0.02 -0.07 -0.06 0.21 -0.14 -0.11 0.12 -0.15 -0.09 71 7 -0.06 -0.11 -0.10 0.08 0.13 0.11 -0.01 -0.01 -0.02 72 1 -0.05 -0.08 -0.09 0.06 0.09 0.09 -0.00 0.00 -0.02 73 1 0.01 -0.02 -0.07 0.02 0.04 0.08 0.02 0.04 -0.00 74 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.04 0.02 -0.03 75 8 0.01 -0.01 -0.01 -0.00 -0.02 -0.01 0.02 -0.01 -0.13 76 6 0.02 0.02 0.06 0.01 -0.01 0.02 0.05 0.07 0.12 77 1 0.08 -0.00 0.02 0.02 -0.01 0.01 0.20 0.01 0.04 78 1 0.05 0.05 0.13 0.01 0.00 0.05 0.11 0.13 0.32 79 1 -0.05 0.03 0.05 -0.02 -0.00 0.02 -0.14 0.11 0.11 80 7 0.02 0.01 -0.03 0.01 -0.02 -0.01 -0.14 0.01 0.03 81 1 0.02 0.00 -0.03 -0.00 -0.03 0.01 -0.19 -0.04 0.03 82 1 0.03 0.00 -0.03 0.02 -0.01 -0.01 -0.16 0.04 0.05 83 6 -0.02 0.03 -0.02 -0.01 0.02 -0.02 -0.00 0.01 0.00 84 8 0.01 0.07 -0.04 -0.01 0.02 -0.04 -0.00 0.02 0.02 85 6 -0.14 -0.10 0.01 -0.09 -0.04 0.00 0.04 0.03 -0.01 86 1 -0.05 -0.44 -0.19 -0.01 -0.28 -0.13 0.10 -0.05 -0.01 87 1 -0.00 0.15 0.01 0.02 0.15 0.00 0.08 0.11 -0.04 88 1 -0.47 -0.17 0.24 -0.33 -0.08 0.14 -0.04 0.03 0.01 89 7 0.02 0.03 0.09 0.01 0.05 0.07 -0.00 -0.03 -0.05 90 1 0.05 0.06 0.08 0.05 0.06 0.06 -0.04 -0.03 -0.04 91 1 0.03 0.02 0.12 -0.01 0.05 0.10 0.02 -0.04 -0.07 31 32 33 A A A Frequencies -- 97.9445 99.6404 105.8276 Red. masses -- 3.4847 4.3237 6.0027 Frc consts -- 0.0197 0.0253 0.0396 IR Inten -- 1.8020 4.0487 0.7980 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.05 0.01 -0.06 -0.09 0.06 0.06 -0.01 -0.12 2 6 0.03 -0.04 0.01 -0.03 -0.05 0.03 0.08 -0.02 -0.16 3 6 0.02 -0.04 -0.02 0.02 -0.04 0.03 0.04 -0.03 -0.05 4 8 0.10 0.01 -0.03 0.08 -0.02 0.03 0.06 -0.11 -0.01 5 6 0.01 -0.01 0.01 -0.09 -0.01 -0.02 0.09 -0.07 -0.20 6 16 0.01 0.06 0.01 -0.06 0.11 -0.05 -0.04 0.18 -0.01 7 1 0.03 -0.03 0.00 -0.02 -0.01 0.01 0.01 0.02 -0.14 8 1 0.03 -0.05 0.01 -0.02 -0.05 0.03 0.10 0.05 -0.18 9 1 -0.02 -0.02 -0.00 -0.14 -0.03 -0.04 0.05 -0.10 -0.40 10 1 0.02 -0.01 0.01 -0.09 -0.03 -0.01 0.22 -0.21 -0.11 11 7 -0.07 0.01 -0.05 -0.01 -0.00 -0.04 0.01 0.00 -0.01 12 6 -0.06 0.02 -0.02 -0.00 -0.01 -0.04 0.02 0.00 -0.01 13 6 -0.02 0.03 -0.04 -0.00 0.00 -0.03 -0.01 0.03 0.03 14 8 -0.01 -0.01 -0.03 -0.01 0.01 -0.03 -0.09 -0.01 -0.01 15 6 -0.11 0.00 0.02 -0.00 -0.02 -0.03 0.05 -0.03 0.00 16 16 -0.02 -0.06 0.11 -0.00 -0.01 -0.00 -0.01 0.03 0.00 17 1 -0.03 -0.00 0.01 0.00 0.00 -0.03 0.02 0.01 -0.00 18 1 -0.04 0.02 0.00 -0.01 -0.01 -0.04 -0.00 0.00 -0.04 19 1 -0.19 -0.02 0.05 -0.00 -0.03 -0.03 0.09 -0.04 -0.04 20 1 -0.13 0.04 -0.04 -0.01 -0.03 -0.03 0.05 -0.07 0.05 21 7 -0.02 0.02 0.00 -0.01 -0.02 0.06 0.01 -0.02 -0.03 22 6 -0.03 0.01 -0.00 0.00 -0.02 0.04 0.02 -0.01 -0.01 23 6 -0.02 -0.00 -0.01 0.06 -0.02 0.01 -0.00 0.02 0.01 24 8 -0.05 -0.03 -0.01 0.13 0.04 -0.07 0.00 0.03 0.05 25 6 -0.03 0.02 -0.00 0.01 -0.02 0.09 0.02 -0.02 -0.01 26 6 -0.03 0.02 -0.02 0.04 -0.02 0.02 0.01 -0.02 0.02 27 7 0.01 0.04 -0.01 -0.02 0.00 -0.03 -0.02 -0.05 0.03 28 6 -0.02 0.00 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0.03 0.01 -0.02 0.00 47 7 0.02 0.01 -0.03 -0.05 0.03 0.08 -0.02 -0.04 0.01 48 1 -0.01 -0.03 0.01 0.01 0.07 0.02 0.01 -0.00 -0.05 49 1 0.00 -0.01 0.02 0.04 0.04 -0.03 -0.05 -0.03 -0.01 50 1 0.01 -0.01 0.04 0.04 0.00 0.06 -0.06 0.00 -0.12 51 1 0.02 -0.02 0.02 0.07 -0.03 0.01 -0.09 0.06 -0.05 52 1 -0.02 -0.01 0.03 0.04 -0.02 -0.04 0.01 0.03 -0.03 53 1 0.04 0.01 -0.03 -0.03 0.04 0.10 -0.06 -0.05 -0.01 54 1 -0.00 -0.00 -0.02 -0.03 0.02 0.02 0.03 -0.02 0.01 55 30 0.01 0.02 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 0.06 56 6 0.04 -0.03 -0.00 -0.00 -0.00 0.01 0.09 -0.04 -0.00 57 8 0.04 -0.03 -0.01 -0.00 -0.02 0.02 0.17 -0.11 0.04 58 6 0.05 -0.02 -0.01 0.05 0.10 -0.05 0.02 0.04 0.09 59 1 0.04 -0.05 -0.03 0.02 -0.09 -0.15 0.06 0.07 0.15 60 1 0.07 0.01 -0.03 0.15 0.28 -0.20 -0.07 0.06 0.07 61 1 0.03 -0.01 0.02 0.00 0.19 0.16 0.04 0.05 0.12 62 7 -0.08 -0.09 -0.03 -0.00 -0.04 0.03 -0.02 0.06 -0.01 63 1 -0.17 -0.13 -0.01 -0.08 -0.06 0.03 -0.05 0.12 -0.04 64 1 -0.13 -0.10 -0.05 0.01 -0.04 0.04 -0.07 0.05 0.08 65 6 -0.02 0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.01 66 8 -0.07 0.02 -0.05 -0.01 -0.04 0.02 -0.02 -0.03 0.02 67 6 0.09 -0.03 0.15 -0.03 0.02 0.01 -0.04 0.04 0.01 68 1 -0.18 0.16 0.21 -0.03 0.02 0.01 -0.03 0.03 0.02 69 1 0.31 -0.09 0.47 -0.02 0.04 -0.00 -0.04 0.07 -0.02 70 1 0.22 -0.20 -0.13 -0.04 0.02 0.02 -0.07 0.05 0.04 71 7 0.02 0.09 -0.05 -0.00 -0.00 -0.02 0.06 0.11 0.11 72 1 0.01 0.09 -0.05 0.01 -0.00 -0.01 0.05 0.03 0.09 73 1 0.03 0.09 -0.06 -0.00 0.01 -0.01 0.01 0.07 0.11 74 6 -0.01 0.01 0.00 -0.01 -0.04 0.01 0.00 -0.00 0.00 75 8 -0.01 -0.00 0.03 -0.01 -0.05 0.00 0.01 0.01 -0.02 76 6 0.01 0.00 -0.02 -0.01 -0.06 -0.05 -0.00 0.02 0.06 77 1 -0.00 0.01 -0.01 -0.06 -0.04 -0.01 0.04 -0.00 0.03 78 1 0.00 0.01 -0.05 -0.03 -0.08 -0.14 0.02 0.03 0.15 79 1 0.04 -0.01 -0.02 0.08 -0.07 -0.05 -0.09 0.04 0.06 80 7 0.02 0.02 -0.02 0.01 -0.10 0.07 -0.02 0.05 -0.02 81 1 0.04 0.03 -0.02 -0.03 -0.12 0.12 -0.03 0.04 -0.04 82 1 0.02 0.01 -0.02 0.06 -0.10 0.04 -0.04 0.07 -0.00 83 6 0.01 -0.01 0.02 -0.03 0.05 -0.01 0.01 -0.01 -0.03 84 8 0.01 -0.00 0.03 -0.04 0.02 -0.05 0.01 -0.01 -0.02 85 6 0.02 -0.00 0.01 -0.07 0.05 0.00 0.03 -0.02 -0.04 86 1 -0.04 0.14 0.07 0.03 -0.19 -0.09 0.07 -0.11 -0.06 87 1 -0.04 -0.13 0.02 0.05 0.26 -0.00 0.07 0.06 -0.06 88 1 0.17 0.01 -0.05 -0.33 0.03 0.10 -0.06 -0.03 0.01 89 7 0.01 -0.02 -0.02 0.02 0.04 0.01 -0.03 -0.01 0.03 90 1 -0.01 -0.02 -0.02 0.02 0.04 0.01 0.00 0.00 0.02 91 1 0.01 -0.01 -0.04 0.01 0.04 0.01 -0.03 -0.02 0.06 34 35 36 A A A Frequencies -- 107.2818 115.5625 116.8526 Red. masses -- 4.4989 4.2023 5.5003 Frc consts -- 0.0305 0.0331 0.0443 IR Inten -- 2.9818 1.1663 8.1363 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 -0.05 0.05 0.02 -0.02 0.03 -0.05 -0.03 0.04 2 6 -0.06 -0.02 0.03 0.01 -0.01 0.04 -0.04 -0.01 0.03 3 6 -0.01 -0.01 0.02 -0.00 -0.02 0.02 -0.01 -0.01 0.01 4 8 0.01 -0.01 0.02 -0.00 0.01 0.01 -0.00 0.00 0.01 5 6 -0.09 0.01 0.00 0.01 -0.02 0.03 -0.06 0.01 0.01 6 16 -0.06 0.04 -0.04 0.03 0.00 -0.00 -0.03 0.01 -0.03 7 1 -0.05 -0.01 0.02 0.03 -0.02 0.04 -0.04 -0.01 0.03 8 1 -0.04 -0.03 0.04 0.02 -0.01 0.04 -0.03 -0.02 0.03 9 1 -0.12 -0.00 0.02 0.00 -0.02 0.02 -0.07 0.01 0.03 10 1 -0.11 0.01 -0.00 -0.01 -0.02 0.02 -0.08 0.02 -0.00 11 7 0.02 -0.01 -0.02 -0.01 0.08 0.07 -0.00 -0.03 -0.03 12 6 0.02 -0.02 -0.03 -0.02 0.09 0.07 0.01 -0.03 -0.02 13 6 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.02 0.00 0.00 14 8 -0.00 0.01 -0.01 0.02 -0.08 0.00 0.03 0.03 0.01 15 6 0.04 -0.03 -0.03 -0.09 0.16 0.05 0.02 -0.05 -0.01 16 16 0.01 -0.00 -0.03 0.02 0.03 0.01 -0.01 -0.02 -0.01 17 1 0.02 -0.01 -0.02 -0.03 0.07 0.06 0.01 -0.02 -0.02 18 1 0.01 -0.02 -0.04 0.02 0.09 0.14 0.00 -0.03 -0.03 19 1 0.06 -0.04 -0.05 -0.19 0.20 0.15 0.05 -0.05 -0.03 20 1 0.04 -0.05 -0.01 -0.11 0.25 -0.06 0.03 -0.07 0.01 21 7 -0.07 -0.03 -0.11 -0.03 -0.03 -0.01 0.01 0.07 0.05 22 6 -0.07 -0.02 -0.04 -0.02 -0.02 0.02 -0.01 0.05 -0.00 23 6 -0.07 0.07 -0.03 -0.00 0.03 0.02 -0.05 -0.06 0.01 24 8 -0.11 0.05 0.07 -0.00 0.03 0.04 -0.15 -0.15 -0.00 25 6 -0.07 -0.03 0.00 -0.01 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0.03 62 7 0.03 -0.01 0.02 -0.04 -0.05 0.01 0.02 -0.01 0.01 63 1 0.01 -0.02 0.02 -0.06 -0.07 0.02 0.02 -0.02 0.01 64 1 0.07 -0.00 0.02 -0.07 -0.05 -0.00 0.05 -0.00 -0.00 65 6 0.00 -0.02 -0.01 0.02 0.10 0.02 -0.00 -0.03 -0.01 66 8 -0.00 -0.04 0.01 0.04 0.16 0.00 -0.01 -0.05 -0.01 67 6 -0.02 0.01 -0.01 0.03 0.05 -0.03 0.00 -0.02 0.01 68 1 -0.01 -0.01 -0.01 0.09 0.03 -0.06 -0.03 -0.01 0.02 69 1 -0.03 0.03 -0.04 -0.02 0.01 -0.06 0.02 -0.02 0.04 70 1 -0.04 0.02 0.02 0.04 0.06 -0.02 0.01 -0.03 -0.00 71 7 0.01 -0.02 0.01 -0.04 -0.02 -0.09 0.04 0.02 0.02 72 1 0.02 -0.02 0.01 -0.06 0.02 -0.10 0.03 0.01 0.02 73 1 0.00 -0.00 0.02 -0.05 -0.10 -0.14 0.05 0.05 0.04 74 6 -0.02 -0.03 0.02 -0.01 -0.04 0.01 0.01 0.05 -0.01 75 8 -0.03 -0.08 0.02 -0.02 -0.06 0.01 0.01 0.07 0.01 76 6 0.06 0.05 0.16 0.02 -0.02 0.05 -0.01 0.02 -0.10 77 1 0.25 -0.04 0.08 0.06 -0.04 0.03 -0.09 0.06 -0.06 78 1 0.13 0.15 0.37 0.03 0.01 0.09 -0.04 -0.01 -0.21 79 1 -0.14 0.08 0.15 -0.03 -0.01 0.04 0.10 -0.01 -0.09 80 7 -0.01 0.21 -0.13 0.01 0.08 -0.02 0.01 -0.06 0.02 81 1 -0.01 0.20 -0.19 -0.00 0.06 -0.04 0.09 0.00 0.02 82 1 -0.02 0.27 -0.12 0.02 0.11 -0.02 -0.02 -0.13 0.03 83 6 0.06 -0.03 0.02 0.02 -0.01 -0.05 0.02 -0.02 -0.03 84 8 0.05 -0.04 0.04 0.00 -0.03 -0.03 -0.00 -0.03 0.02 85 6 0.06 -0.05 0.02 0.06 0.01 -0.06 0.04 -0.08 -0.05 86 1 -0.01 0.07 0.05 0.21 -0.26 -0.12 0.02 -0.05 -0.05 87 1 -0.00 -0.16 0.03 0.20 0.25 -0.11 0.01 -0.13 -0.08 88 1 0.18 -0.04 -0.02 -0.21 -0.01 0.04 0.11 -0.09 -0.03 89 7 0.02 0.04 0.00 -0.05 -0.02 0.04 0.02 0.02 0.08 90 1 0.03 0.03 0.00 0.00 -0.01 0.03 0.06 0.07 0.07 91 1 0.01 0.04 0.00 -0.06 -0.02 0.07 0.05 -0.02 0.13 37 38 39 A A A Frequencies -- 125.5309 125.8198 133.8813 Red. masses -- 4.6614 1.7648 6.1810 Frc consts -- 0.0433 0.0165 0.0653 IR Inten -- 7.8492 11.6598 4.6711 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.03 0.01 0.00 0.01 -0.01 -0.07 -0.05 0.07 2 6 -0.02 0.00 -0.02 0.00 0.01 -0.01 -0.05 -0.04 0.04 3 6 0.02 0.01 0.08 0.01 0.01 0.01 -0.06 -0.04 0.03 4 8 0.03 -0.06 0.12 0.01 -0.01 0.02 -0.09 -0.04 0.03 5 6 -0.02 -0.06 -0.09 0.01 -0.01 -0.02 -0.07 -0.03 -0.01 6 16 -0.04 -0.09 -0.07 0.00 -0.04 -0.01 -0.05 0.11 -0.03 7 1 -0.04 -0.00 -0.01 -0.00 0.01 -0.01 -0.06 -0.04 0.06 8 1 0.00 0.08 -0.04 0.00 0.02 -0.02 -0.02 -0.03 0.05 9 1 0.02 -0.05 -0.15 0.03 0.00 -0.02 -0.11 -0.05 -0.06 10 1 -0.03 -0.12 -0.07 0.01 -0.01 -0.02 -0.07 -0.08 0.01 11 7 -0.02 0.06 -0.07 -0.01 -0.01 -0.03 0.02 0.03 0.01 12 6 0.00 0.04 -0.05 -0.00 -0.01 -0.02 0.02 0.02 0.00 13 6 0.02 -0.02 -0.10 0.00 -0.00 -0.02 0.02 -0.01 -0.02 14 8 -0.00 -0.10 -0.12 -0.00 -0.00 -0.02 0.01 -0.04 -0.02 15 6 -0.08 0.06 -0.03 -0.01 -0.02 -0.01 0.01 0.04 -0.01 16 16 0.07 -0.04 0.08 0.00 -0.01 0.02 0.04 -0.00 -0.02 17 1 0.01 0.06 -0.03 0.00 -0.01 -0.02 0.02 0.03 0.01 18 1 0.03 0.03 0.00 -0.00 -0.01 -0.02 0.03 0.01 0.02 19 1 -0.20 0.05 0.05 -0.01 -0.03 -0.01 -0.02 0.05 0.02 20 1 -0.10 0.13 -0.13 -0.01 -0.02 -0.01 0.00 0.07 -0.04 21 7 0.03 -0.00 -0.02 0.00 0.01 0.00 0.03 -0.01 -0.01 22 6 0.03 -0.00 -0.02 -0.00 0.01 -0.00 0.04 -0.01 -0.00 23 6 0.01 -0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.01 0.01 24 8 0.02 0.00 -0.00 -0.06 -0.05 0.02 0.01 -0.01 0.01 25 6 0.02 0.01 -0.02 -0.01 0.01 -0.03 0.03 -0.00 -0.01 26 6 -0.01 0.01 0.02 -0.02 0.01 -0.02 0.00 -0.01 0.03 27 7 -0.00 -0.01 0.05 0.00 0.01 -0.00 0.01 -0.03 0.05 28 6 -0.05 0.02 0.03 -0.04 0.01 -0.02 -0.05 0.01 0.03 29 6 -0.04 -0.01 0.06 -0.00 0.01 0.01 -0.04 -0.03 0.06 30 7 -0.07 0.01 0.05 -0.03 0.01 0.00 -0.08 -0.01 0.05 31 1 0.03 -0.01 -0.02 0.00 0.01 -0.00 0.03 -0.02 0.00 32 1 0.03 -0.01 -0.01 0.00 0.01 0.00 0.05 -0.01 0.00 33 1 0.04 -0.01 -0.03 0.02 0.01 -0.05 0.06 -0.02 -0.03 34 1 0.01 0.04 -0.04 -0.03 0.02 -0.05 0.02 0.02 -0.04 35 1 0.03 -0.03 0.05 0.02 0.00 0.00 0.04 -0.04 0.06 36 1 -0.07 0.04 0.01 -0.06 0.02 -0.03 -0.07 0.03 0.01 37 1 -0.04 -0.02 0.08 0.02 0.01 0.02 -0.05 -0.05 0.09 38 7 0.02 0.01 -0.01 0.01 -0.00 0.01 -0.12 0.00 0.05 39 6 0.02 0.00 -0.01 0.01 -0.01 0.00 -0.10 0.02 0.04 40 6 0.00 0.01 0.02 0.01 0.01 -0.01 0.01 -0.01 -0.05 41 8 -0.02 -0.00 0.02 0.01 0.03 -0.01 0.12 0.00 -0.07 42 6 0.02 -0.00 -0.02 0.03 -0.02 0.02 -0.10 0.04 0.05 43 6 0.01 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.00 0.01 44 7 0.00 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 0.05 45 6 -0.01 0.01 0.01 -0.01 0.01 0.04 0.10 -0.07 -0.14 46 6 -0.02 0.01 0.01 -0.02 -0.00 0.02 0.14 -0.04 -0.07 47 7 -0.02 0.01 0.02 -0.02 0.01 0.03 0.19 -0.09 -0.18 48 1 0.01 -0.01 0.00 0.03 0.02 0.00 -0.11 0.01 0.03 49 1 0.03 0.01 -0.01 0.02 0.00 -0.00 -0.13 -0.00 0.04 50 1 0.02 -0.00 -0.02 0.03 -0.01 0.04 -0.12 0.02 0.02 51 1 0.01 -0.01 -0.01 0.04 -0.03 0.01 -0.11 0.05 0.05 52 1 0.01 -0.00 -0.02 0.01 -0.03 -0.01 -0.05 0.07 0.15 53 1 -0.01 0.01 0.01 -0.01 0.02 0.05 0.12 -0.11 -0.22 54 1 -0.02 0.01 0.02 -0.02 -0.01 0.01 0.18 -0.03 -0.05 55 30 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.04 -0.03 0.01 56 6 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.04 0.00 0.01 57 8 0.01 -0.01 0.02 0.01 -0.00 0.00 -0.06 0.02 -0.00 58 6 -0.01 0.07 0.01 -0.00 0.01 0.01 -0.01 0.04 -0.03 59 1 -0.01 0.02 -0.02 -0.00 0.01 0.02 -0.03 -0.02 -0.09 60 1 0.00 0.14 -0.05 -0.01 0.01 0.01 0.04 0.09 -0.08 61 1 -0.00 0.11 0.09 -0.00 0.01 0.01 -0.01 0.06 0.03 62 7 0.09 0.13 0.14 0.02 0.04 0.02 -0.02 -0.04 0.03 63 1 0.13 0.22 0.09 0.04 0.06 0.01 -0.00 -0.04 0.03 64 1 0.17 0.15 0.22 0.05 0.04 0.04 -0.03 -0.04 0.02 65 6 0.01 0.05 -0.01 -0.00 -0.01 -0.01 0.02 0.04 -0.00 66 8 0.02 0.04 0.01 -0.01 -0.03 0.00 0.02 0.05 -0.00 67 6 0.01 0.06 0.01 -0.00 -0.00 0.01 0.01 0.04 -0.01 68 1 -0.02 0.07 0.02 -0.02 0.00 0.02 0.02 0.03 -0.01 69 1 0.03 0.08 0.03 0.01 0.00 0.02 0.01 0.04 -0.02 70 1 0.01 0.06 -0.00 0.00 -0.01 0.00 0.01 0.04 -0.00 71 7 0.02 0.01 -0.13 0.01 0.01 -0.01 0.02 0.00 -0.03 72 1 0.01 -0.00 -0.14 0.01 0.00 -0.01 0.00 -0.02 -0.04 73 1 -0.03 -0.08 -0.16 0.01 0.01 -0.01 -0.00 -0.04 -0.05 74 6 0.01 0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.01 75 8 0.02 0.05 -0.02 0.00 0.02 0.01 0.02 0.04 -0.02 76 6 -0.02 0.01 0.01 -0.00 0.00 -0.01 -0.02 0.00 0.01 77 1 -0.03 0.02 0.00 -0.02 0.01 -0.01 -0.04 0.01 0.01 78 1 -0.02 -0.01 0.02 -0.01 -0.00 -0.02 -0.02 -0.03 0.02 79 1 -0.04 0.03 0.01 0.01 -0.00 -0.01 -0.04 0.01 0.01 80 7 -0.03 -0.03 0.00 0.02 0.02 -0.01 -0.00 -0.02 0.01 81 1 -0.03 -0.03 -0.00 0.04 0.04 -0.02 -0.01 -0.02 0.01 82 1 -0.05 -0.04 0.01 0.01 0.00 -0.01 -0.03 -0.04 0.02 83 6 -0.00 -0.01 -0.01 0.02 0.01 0.00 -0.05 0.04 0.07 84 8 0.02 0.01 -0.03 -0.03 -0.05 0.01 -0.06 0.05 0.12 85 6 -0.06 -0.05 0.00 0.09 0.09 -0.01 0.05 0.07 0.04 86 1 -0.22 0.20 0.04 0.37 -0.37 -0.10 0.21 -0.14 0.03 87 1 -0.19 -0.30 0.06 0.34 0.54 -0.09 0.16 0.27 -0.04 88 1 0.21 -0.05 -0.07 -0.41 0.08 0.13 -0.16 0.06 0.10 89 7 0.00 0.02 0.03 -0.01 0.00 -0.02 0.02 -0.07 -0.11 90 1 0.03 0.02 0.03 -0.01 -0.01 -0.02 -0.10 -0.07 -0.08 91 1 -0.01 0.02 0.05 -0.01 0.01 -0.03 0.10 -0.10 -0.18 40 41 42 A A A Frequencies -- 136.7332 144.5509 149.0840 Red. masses -- 7.7889 9.0300 8.1565 Frc consts -- 0.0858 0.1112 0.1068 IR Inten -- 5.6636 11.9726 27.9488 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.05 0.02 -0.06 -0.09 -0.01 0.03 0.00 0.06 2 6 0.01 -0.01 -0.01 -0.01 -0.00 -0.07 0.03 -0.01 0.06 3 6 0.08 0.01 -0.09 0.15 0.04 -0.04 -0.06 -0.03 0.04 4 8 0.20 0.10 -0.12 0.34 0.07 -0.03 -0.16 -0.02 0.02 5 6 -0.06 0.09 0.02 -0.07 0.05 -0.09 0.03 -0.03 0.01 6 16 -0.01 0.06 -0.04 -0.06 -0.15 -0.12 0.05 0.14 -0.03 7 1 0.00 0.00 -0.01 -0.05 -0.01 -0.06 0.04 -0.02 0.08 8 1 0.00 -0.07 0.02 -0.00 -0.00 -0.07 0.05 0.01 0.06 9 1 -0.10 0.09 0.13 -0.05 0.07 0.03 -0.01 -0.05 -0.08 10 1 -0.09 0.19 -0.02 -0.12 0.13 -0.13 0.03 -0.10 0.03 11 7 0.06 0.01 0.10 -0.10 -0.00 0.10 -0.09 -0.00 0.01 12 6 -0.01 0.04 0.02 -0.10 0.02 0.13 -0.06 -0.02 0.05 13 6 -0.15 -0.02 0.04 0.01 0.05 0.11 0.06 0.02 0.02 14 8 -0.20 0.01 0.01 0.11 0.06 0.16 0.14 0.00 0.06 15 6 0.06 0.02 0.00 -0.10 0.05 0.10 -0.06 0.02 0.02 16 16 0.17 -0.06 0.07 -0.16 0.03 -0.10 -0.04 -0.05 -0.14 17 1 0.03 0.02 0.06 -0.10 -0.02 0.11 -0.10 -0.03 0.01 18 1 -0.03 0.06 -0.04 -0.08 0.02 0.16 -0.05 -0.05 0.09 19 1 0.01 -0.03 -0.01 -0.06 0.11 0.12 -0.06 0.06 0.07 20 1 0.10 0.06 0.01 -0.08 0.08 0.09 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0.03 0.00 -0.01 -0.02 0.03 0.01 0.07 0.00 -0.01 40 6 0.01 0.01 0.01 0.02 0.02 -0.01 0.02 0.02 0.02 41 8 -0.01 0.01 0.01 0.06 0.02 -0.02 -0.02 0.03 0.03 42 6 0.02 -0.00 -0.01 -0.02 0.02 0.00 0.06 0.00 -0.01 43 6 0.02 -0.01 0.01 0.00 -0.00 -0.01 0.02 0.01 0.04 44 7 0.02 -0.00 0.01 0.01 0.00 0.01 0.04 0.00 0.01 45 6 -0.01 -0.01 0.05 0.02 -0.02 -0.03 -0.06 0.01 0.15 46 6 0.00 -0.01 0.05 0.03 -0.01 -0.00 -0.02 0.01 0.10 47 7 -0.02 -0.01 0.07 0.03 -0.03 -0.03 -0.08 0.01 0.17 48 1 0.03 0.00 -0.01 -0.02 0.02 0.01 0.07 0.01 0.00 49 1 0.03 0.01 -0.01 -0.02 0.02 0.01 0.08 0.01 -0.01 50 1 0.02 -0.00 -0.02 -0.03 0.00 -0.00 0.07 0.01 -0.02 51 1 0.02 0.01 -0.01 -0.03 0.02 0.01 0.06 0.02 -0.01 52 1 0.04 -0.00 -0.01 0.00 0.02 0.03 0.09 -0.00 -0.05 53 1 -0.03 -0.01 0.07 0.02 -0.03 -0.05 -0.11 0.01 0.20 54 1 0.01 -0.00 0.05 0.04 -0.01 0.01 -0.01 0.01 0.09 55 30 0.03 -0.05 -0.02 -0.01 -0.01 -0.03 0.05 -0.08 -0.07 56 6 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.01 -0.00 0.02 57 8 0.01 -0.00 -0.01 0.06 -0.04 -0.00 -0.04 0.02 0.01 58 6 0.01 0.00 -0.01 -0.01 0.07 0.01 0.05 -0.05 -0.04 59 1 0.00 -0.03 -0.03 -0.01 0.03 0.00 0.03 -0.06 -0.08 60 1 0.02 0.02 -0.03 -0.03 0.15 -0.06 0.11 -0.06 -0.02 61 1 0.00 0.01 0.01 -0.00 0.12 0.11 0.04 -0.06 -0.06 62 7 -0.02 -0.10 -0.14 0.08 0.04 -0.04 -0.06 -0.06 0.03 63 1 -0.14 -0.19 -0.09 -0.05 0.02 -0.04 -0.01 -0.07 0.04 64 1 -0.02 -0.10 -0.22 0.20 0.07 -0.02 -0.16 -0.08 0.01 65 6 0.01 0.03 0.03 -0.03 0.02 0.04 -0.02 -0.00 0.00 66 8 0.00 0.03 0.02 0.01 0.10 0.02 0.01 0.06 -0.01 67 6 -0.05 0.05 -0.04 0.02 -0.10 -0.03 0.05 -0.10 -0.01 68 1 0.04 0.00 -0.07 0.07 -0.10 -0.07 0.04 -0.08 -0.02 69 1 -0.11 0.07 -0.14 -0.04 -0.18 -0.01 0.04 -0.17 0.06 70 1 -0.11 0.08 0.05 0.06 -0.10 -0.06 0.12 -0.11 -0.07 71 7 -0.24 -0.18 0.03 0.02 0.10 0.03 0.10 0.11 -0.02 72 1 -0.13 -0.07 0.10 -0.00 0.15 0.03 0.02 0.06 -0.07 73 1 -0.27 -0.19 0.04 0.13 0.19 0.03 0.17 0.14 -0.03 74 6 0.02 0.04 -0.02 0.00 -0.02 -0.01 0.04 0.04 -0.03 75 8 0.03 0.09 -0.02 0.01 0.01 -0.01 0.05 0.12 -0.03 76 6 -0.03 0.03 -0.00 -0.03 -0.02 0.03 -0.05 0.02 0.02 77 1 -0.05 0.04 -0.00 -0.03 -0.02 0.03 -0.07 0.04 0.02 78 1 -0.03 -0.01 0.01 -0.03 -0.05 0.07 -0.05 -0.04 0.07 79 1 -0.05 0.04 -0.00 -0.07 0.00 0.03 -0.10 0.05 0.02 80 7 -0.03 -0.03 -0.01 -0.01 -0.01 -0.01 -0.04 -0.03 -0.02 81 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 -0.03 -0.02 -0.05 82 1 -0.07 -0.05 0.01 -0.03 -0.00 -0.00 -0.09 -0.04 0.01 83 6 0.01 -0.00 -0.02 -0.02 0.02 0.03 0.03 -0.01 -0.03 84 8 0.00 -0.02 -0.03 -0.02 0.02 0.05 0.02 -0.03 -0.07 85 6 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.02 -0.00 -0.01 86 1 -0.00 -0.02 -0.02 0.01 -0.01 0.02 -0.05 0.01 -0.03 87 1 0.01 0.01 -0.00 0.01 0.02 0.00 -0.03 -0.01 0.03 88 1 -0.03 -0.00 -0.00 -0.01 0.00 0.03 -0.03 0.00 -0.02 89 7 0.00 0.02 0.02 0.02 -0.00 -0.03 0.00 0.05 0.04 90 1 0.03 0.02 0.02 -0.01 0.00 -0.02 0.06 0.04 0.03 91 1 -0.01 0.03 0.04 0.06 -0.02 -0.05 -0.03 0.06 0.07 43 44 45 A A A Frequencies -- 160.9380 163.9789 176.4352 Red. masses -- 6.6671 9.8166 5.9694 Frc consts -- 0.1017 0.1555 0.1095 IR Inten -- 2.2808 41.0780 13.2629 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.01 0.05 -0.07 -0.03 0.06 0.04 0.03 -0.02 2 6 -0.00 0.00 0.03 -0.03 -0.01 0.02 0.02 0.01 0.01 3 6 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 4 8 -0.02 0.01 -0.01 0.04 0.02 -0.01 -0.04 -0.00 0.00 5 6 -0.01 0.00 -0.01 -0.05 0.00 -0.02 0.03 0.01 0.03 6 16 0.02 0.02 -0.05 -0.01 -0.05 -0.08 0.03 -0.02 0.01 7 1 -0.01 -0.00 0.04 -0.05 -0.00 0.04 0.04 0.01 -0.00 8 1 0.02 -0.00 0.03 0.00 -0.02 0.03 0.01 0.00 0.01 9 1 -0.02 -0.00 -0.01 -0.05 0.01 0.02 0.03 0.02 0.05 10 1 -0.04 -0.01 -0.01 -0.10 0.02 -0.04 0.01 0.04 0.02 11 7 0.01 -0.03 -0.03 0.03 -0.07 -0.06 0.03 -0.01 -0.02 12 6 0.01 -0.02 -0.02 0.02 -0.05 -0.04 0.03 0.00 -0.02 13 6 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 14 8 -0.01 0.02 -0.01 -0.02 0.06 -0.01 -0.02 0.00 -0.02 15 6 0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 -0.00 0.00 16 16 -0.00 0.00 0.01 -0.07 0.04 0.03 -0.01 0.03 0.06 17 1 0.01 -0.02 -0.03 0.03 -0.07 -0.06 0.04 -0.00 -0.03 18 1 0.01 -0.01 -0.03 0.04 -0.01 -0.05 0.04 0.02 -0.02 19 1 0.01 -0.02 -0.02 0.00 -0.02 -0.02 -0.00 -0.01 -0.00 20 1 -0.00 -0.03 -0.01 -0.05 -0.07 -0.02 -0.02 -0.03 -0.00 21 7 0.04 -0.10 -0.11 0.02 -0.04 0.02 0.09 -0.13 -0.15 22 6 0.04 -0.08 -0.05 0.03 -0.03 0.03 0.06 -0.10 -0.04 23 6 0.00 -0.06 -0.02 0.05 0.03 0.03 0.02 -0.05 -0.00 24 8 -0.03 -0.07 0.05 0.13 0.09 0.02 0.02 -0.05 0.07 25 6 0.01 -0.02 0.04 0.00 -0.00 -0.00 -0.01 0.00 0.14 26 6 0.01 -0.00 0.11 -0.07 -0.02 -0.06 -0.04 0.00 0.08 27 7 -0.03 -0.01 0.10 0.02 -0.00 -0.02 -0.02 0.08 0.03 28 6 0.11 0.04 0.16 -0.22 -0.06 -0.12 0.01 -0.05 0.04 29 6 0.04 0.01 0.13 -0.05 -0.02 -0.05 0.05 0.06 -0.04 30 7 0.13 0.05 0.16 -0.19 -0.05 -0.10 0.06 -0.01 -0.04 31 1 0.04 -0.11 -0.09 0.01 -0.05 0.03 0.09 -0.13 -0.11 32 1 0.02 -0.16 -0.03 0.03 -0.03 0.04 0.02 -0.23 -0.02 33 1 -0.03 -0.07 0.06 0.02 0.06 -0.00 -0.14 0.05 0.23 34 1 0.05 0.04 0.06 0.01 -0.01 0.01 0.15 0.04 0.25 35 1 -0.11 -0.03 0.07 0.13 0.02 0.02 -0.05 0.14 0.04 36 1 0.18 0.06 0.19 -0.33 -0.08 -0.17 0.02 -0.12 0.06 37 1 0.02 0.00 0.13 0.01 -0.00 -0.02 0.07 0.11 -0.08 38 7 0.02 -0.11 0.03 -0.01 -0.08 -0.03 -0.04 0.10 -0.04 39 6 0.03 -0.09 0.03 -0.03 -0.05 -0.02 -0.05 0.07 -0.04 40 6 -0.03 -0.04 0.02 -0.06 -0.06 0.01 -0.00 0.03 -0.02 41 8 -0.08 0.01 0.03 -0.13 -0.08 0.03 0.04 -0.03 -0.03 42 6 0.02 -0.02 0.04 -0.05 0.06 -0.02 -0.04 0.01 -0.04 43 6 -0.05 0.06 -0.01 -0.01 0.03 0.09 0.03 -0.05 -0.00 44 7 -0.10 0.04 -0.06 0.08 0.05 0.09 0.05 -0.04 0.03 45 6 -0.02 0.14 -0.07 0.02 -0.04 0.07 0.01 -0.09 0.03 46 6 -0.09 0.09 -0.15 0.16 -0.01 0.06 0.03 -0.07 0.07 47 7 -0.04 0.15 -0.15 0.13 -0.06 0.04 0.01 -0.09 0.07 48 1 0.02 -0.09 0.05 0.01 -0.04 -0.03 -0.05 0.07 -0.05 49 1 0.03 -0.09 0.06 -0.06 -0.07 0.03 -0.05 0.07 -0.07 50 1 0.09 0.04 0.08 -0.04 0.06 -0.14 -0.10 -0.04 -0.06 51 1 0.03 -0.08 0.04 -0.07 0.19 -0.01 -0.04 0.06 -0.04 52 1 -0.13 -0.01 -0.04 0.08 0.11 0.11 0.06 -0.02 0.01 53 1 0.04 0.18 -0.07 -0.03 -0.08 0.06 -0.02 -0.11 0.03 54 1 -0.13 0.08 -0.20 0.23 -0.01 0.05 0.05 -0.06 0.11 55 30 0.07 0.06 -0.01 0.13 0.17 0.05 -0.08 0.09 -0.07 56 6 -0.02 0.01 0.01 -0.05 0.01 0.01 0.02 0.00 -0.00 57 8 -0.04 0.03 0.00 -0.06 0.04 -0.00 0.01 -0.01 0.00 58 6 0.01 -0.01 -0.02 -0.02 0.03 -0.02 0.02 -0.03 0.00 59 1 -0.01 -0.02 -0.05 -0.04 0.00 -0.06 0.02 -0.02 0.01 60 1 0.04 -0.00 -0.03 0.01 0.06 -0.04 0.02 -0.05 0.02 61 1 0.00 -0.01 -0.02 -0.02 0.04 0.01 0.01 -0.04 -0.02 62 7 -0.01 -0.03 -0.01 0.03 -0.02 -0.02 -0.01 0.00 0.00 63 1 0.00 -0.05 0.00 0.01 -0.05 -0.01 0.01 0.00 0.00 64 1 -0.02 -0.04 -0.04 0.06 -0.01 -0.04 -0.04 -0.01 -0.00 65 6 -0.00 -0.03 -0.01 -0.01 -0.09 -0.02 0.01 -0.01 -0.01 66 8 -0.01 -0.06 -0.01 -0.04 -0.16 -0.01 -0.00 -0.04 -0.01 67 6 -0.01 -0.01 0.01 -0.03 -0.03 0.03 -0.01 0.03 0.01 68 1 -0.03 -0.01 0.02 -0.07 -0.02 0.05 -0.03 0.03 0.03 69 1 0.01 0.01 0.01 0.00 0.02 0.02 0.01 0.06 0.01 70 1 -0.02 -0.01 0.01 -0.05 -0.03 0.04 -0.03 0.03 0.03 71 7 0.01 -0.00 0.02 0.03 0.01 0.07 -0.00 -0.02 0.01 72 1 0.02 -0.01 0.03 0.05 -0.00 0.08 0.01 -0.03 0.02 73 1 0.01 0.02 0.04 0.04 0.07 0.11 -0.03 -0.03 0.02 74 6 0.01 -0.03 -0.02 0.00 -0.03 0.01 0.04 -0.03 -0.04 75 8 0.03 0.04 -0.01 0.00 -0.01 0.00 0.07 0.09 -0.02 76 6 -0.08 -0.04 0.07 -0.03 -0.04 0.02 -0.11 -0.06 0.08 77 1 -0.09 -0.04 0.07 -0.05 -0.03 0.02 -0.15 -0.03 0.08 78 1 -0.07 -0.11 0.15 -0.03 -0.07 0.03 -0.10 -0.17 0.19 79 1 -0.16 0.02 0.07 -0.05 -0.04 0.02 -0.22 0.03 0.08 80 7 -0.05 -0.04 -0.05 0.04 0.04 0.01 -0.07 -0.04 -0.04 81 1 -0.03 -0.03 -0.10 -0.02 -0.01 0.02 -0.06 -0.05 -0.10 82 1 -0.11 -0.03 -0.02 0.07 0.10 -0.00 -0.15 -0.03 0.01 83 6 0.02 -0.04 -0.02 0.01 -0.03 -0.06 -0.03 0.04 0.01 84 8 0.03 -0.04 -0.11 0.03 -0.02 -0.11 -0.05 0.04 0.10 85 6 -0.03 0.06 0.00 -0.02 -0.00 -0.05 0.03 -0.04 -0.02 86 1 0.01 -0.01 -0.01 -0.05 0.03 -0.05 0.04 -0.04 -0.01 87 1 0.03 0.16 0.05 -0.04 -0.03 -0.02 0.01 -0.08 -0.08 88 1 -0.16 0.09 -0.02 -0.01 0.01 -0.08 0.09 -0.07 0.03 89 7 -0.07 -0.04 0.00 -0.06 -0.03 0.05 0.05 0.02 -0.01 90 1 -0.04 -0.08 0.00 0.01 -0.03 0.03 0.02 0.07 -0.01 91 1 -0.15 0.02 0.00 -0.10 -0.02 0.08 0.12 -0.03 -0.00 46 47 48 A A A Frequencies -- 185.6404 194.0936 204.0844 Red. masses -- 5.7167 6.2958 3.4481 Frc consts -- 0.1161 0.1397 0.0846 IR Inten -- 17.5951 22.2197 15.4560 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.02 -0.07 -0.03 -0.01 0.03 -0.01 -0.03 -0.14 2 6 -0.05 -0.02 -0.03 -0.00 0.00 0.00 -0.07 -0.04 -0.03 3 6 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.03 -0.03 -0.01 4 8 0.05 -0.03 0.01 0.03 0.02 -0.01 -0.02 -0.09 0.03 5 6 -0.03 0.01 0.04 0.00 -0.03 -0.03 -0.10 0.15 0.17 6 16 -0.05 -0.02 0.08 -0.01 -0.00 -0.01 0.01 0.02 0.04 7 1 -0.04 -0.01 -0.07 -0.02 0.01 0.02 -0.01 -0.04 -0.13 8 1 -0.10 -0.03 -0.04 0.03 0.01 0.01 -0.21 -0.11 -0.03 9 1 -0.03 0.01 0.08 0.02 -0.03 -0.08 -0.17 0.14 0.46 10 1 -0.00 0.06 0.03 0.01 -0.08 -0.01 -0.13 0.43 0.06 11 7 -0.01 0.02 0.02 0.01 -0.02 -0.00 0.03 -0.02 -0.01 12 6 -0.01 0.01 0.01 0.00 -0.01 -0.00 0.02 0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 14 8 0.01 -0.01 0.00 -0.00 0.02 0.00 0.01 0.03 -0.00 15 6 0.01 0.00 0.00 -0.02 0.02 -0.00 -0.08 0.08 -0.01 16 16 -0.01 0.01 -0.03 -0.02 0.01 -0.02 0.01 -0.02 -0.02 17 1 -0.00 0.02 0.03 0.01 -0.02 -0.01 0.03 -0.03 -0.00 18 1 -0.02 0.00 0.01 0.01 0.01 0.00 0.06 0.03 0.04 19 1 0.03 -0.00 -0.01 -0.03 0.03 0.02 -0.18 0.13 0.11 20 1 0.02 -0.01 0.02 -0.03 0.03 -0.03 -0.12 0.16 -0.14 21 7 0.07 -0.01 -0.09 0.03 0.02 -0.03 -0.01 -0.00 0.01 22 6 0.01 -0.02 -0.03 0.01 0.01 -0.00 0.00 -0.00 0.00 23 6 -0.01 -0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 24 8 -0.04 -0.06 0.01 -0.03 -0.01 -0.00 0.00 0.01 0.00 25 6 -0.05 0.05 0.14 0.00 0.01 0.07 0.01 -0.01 -0.02 26 6 -0.06 0.03 0.00 0.01 -0.01 0.02 0.01 -0.00 0.00 27 7 -0.02 0.14 -0.06 0.01 0.03 -0.01 0.00 -0.02 0.01 28 6 -0.03 -0.09 -0.08 -0.02 -0.06 -0.03 -0.00 0.01 0.01 29 6 0.05 0.10 -0.16 -0.01 -0.00 -0.06 -0.01 -0.01 0.03 30 7 0.05 -0.04 -0.16 -0.03 -0.05 -0.07 -0.01 0.01 0.02 31 1 0.07 0.01 -0.07 0.03 0.03 -0.02 -0.01 -0.01 0.00 32 1 -0.04 -0.12 -0.04 -0.00 -0.02 0.00 0.01 0.01 0.00 33 1 -0.21 0.13 0.24 -0.06 0.03 0.11 0.03 -0.02 -0.04 34 1 0.12 0.04 0.28 0.06 -0.01 0.12 -0.02 0.00 -0.04 35 1 -0.03 0.23 -0.04 0.03 0.06 0.01 0.01 -0.03 0.01 36 1 -0.04 -0.19 -0.05 -0.04 -0.10 -0.02 -0.00 0.02 0.01 37 1 0.11 0.18 -0.24 -0.01 0.02 -0.09 -0.01 -0.02 0.04 38 7 0.04 -0.09 0.04 -0.09 0.13 -0.06 -0.01 0.01 -0.01 39 6 0.03 -0.05 0.05 -0.05 0.06 -0.08 -0.01 0.01 -0.01 40 6 0.00 -0.02 0.02 -0.02 0.01 -0.04 -0.01 -0.00 -0.01 41 8 -0.01 0.03 0.03 -0.00 -0.06 -0.04 -0.01 -0.01 -0.00 42 6 -0.01 0.03 0.02 0.06 -0.12 0.01 0.01 -0.01 0.01 43 6 -0.02 0.05 0.01 0.03 -0.08 -0.07 0.00 -0.00 0.00 44 7 0.01 0.06 0.02 -0.08 -0.11 -0.09 -0.01 -0.01 -0.00 45 6 0.02 0.02 -0.03 -0.02 0.04 -0.03 -0.00 0.01 0.01 46 6 0.06 0.03 -0.02 -0.19 -0.02 -0.04 -0.01 0.00 -0.00 47 7 0.06 0.01 -0.05 -0.14 0.07 -0.01 -0.01 0.01 0.00 48 1 0.04 -0.08 0.06 -0.11 0.09 -0.07 -0.01 0.01 -0.01 49 1 0.02 -0.06 0.10 -0.00 0.09 -0.20 -0.00 0.01 -0.03 50 1 0.03 0.06 -0.05 0.02 -0.13 0.25 0.01 -0.01 0.04 51 1 -0.06 0.06 0.03 0.19 -0.29 -0.04 0.04 -0.03 -0.00 52 1 -0.01 0.08 0.04 -0.08 -0.18 -0.12 -0.01 -0.02 -0.01 53 1 0.01 0.01 -0.05 0.03 0.09 -0.00 0.00 0.02 0.01 54 1 0.08 0.03 -0.03 -0.30 -0.03 -0.06 -0.02 -0.00 -0.01 55 30 0.01 -0.08 0.09 0.13 -0.00 0.10 0.05 0.01 -0.04 56 6 -0.01 -0.01 -0.03 -0.02 0.01 0.01 0.01 -0.04 -0.06 57 8 0.04 -0.03 -0.01 -0.04 0.03 0.00 0.12 -0.09 -0.03 58 6 -0.05 0.05 0.03 -0.01 0.01 -0.01 -0.07 0.06 0.05 59 1 -0.03 0.07 0.08 -0.02 -0.00 -0.03 -0.02 0.10 0.14 60 1 -0.12 0.06 0.02 0.01 0.01 -0.01 -0.19 0.07 0.03 61 1 -0.04 0.06 0.05 -0.01 0.01 -0.00 -0.05 0.07 0.09 62 7 0.02 0.03 0.01 0.02 -0.01 -0.01 -0.04 0.05 0.04 63 1 -0.01 0.06 -0.00 0.01 -0.03 -0.00 -0.04 0.11 0.00 64 1 0.08 0.05 0.05 0.04 -0.01 -0.03 -0.00 0.06 0.11 65 6 0.00 0.03 0.01 0.00 -0.02 -0.00 0.01 -0.02 -0.01 66 8 0.01 0.05 0.01 -0.01 -0.03 -0.00 -0.01 -0.05 -0.00 67 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.01 68 1 0.02 0.01 -0.02 -0.01 -0.01 0.01 -0.02 0.01 0.02 69 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.04 -0.01 70 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.03 0.02 0.02 71 7 -0.01 -0.00 -0.02 0.01 0.01 0.02 0.02 -0.01 0.03 72 1 -0.01 0.01 -0.02 0.01 0.01 0.02 0.03 -0.02 0.03 73 1 -0.01 -0.01 -0.03 0.02 0.03 0.03 0.01 0.02 0.04 74 6 0.05 0.04 -0.04 0.02 0.03 -0.02 -0.00 -0.01 0.00 75 8 0.07 0.13 -0.03 0.03 0.06 -0.02 -0.01 -0.01 0.00 76 6 -0.03 0.03 0.01 0.01 0.03 -0.01 0.00 -0.01 0.00 77 1 -0.05 0.05 0.01 0.01 0.03 -0.01 0.00 -0.01 0.00 78 1 -0.03 -0.02 0.06 0.01 0.03 0.01 -0.00 -0.00 -0.00 79 1 -0.08 0.07 0.01 -0.00 0.04 -0.01 0.00 -0.01 0.00 80 7 -0.06 -0.05 -0.02 -0.03 -0.01 0.01 0.01 0.01 0.00 81 1 -0.02 -0.02 -0.05 -0.01 0.00 0.02 -0.00 0.00 0.00 82 1 -0.11 -0.07 0.01 -0.06 -0.05 0.03 0.01 0.01 0.00 83 6 0.02 -0.03 -0.01 -0.05 0.05 0.02 -0.01 0.01 -0.00 84 8 0.04 -0.04 -0.09 -0.07 0.07 0.17 -0.01 0.01 0.02 85 6 -0.04 0.06 0.03 0.09 -0.09 -0.04 0.01 -0.01 -0.01 86 1 -0.04 0.03 0.01 0.12 -0.09 -0.01 0.02 -0.01 -0.01 87 1 -0.01 0.11 0.09 0.07 -0.14 -0.18 0.01 -0.02 -0.03 88 1 -0.13 0.08 -0.01 0.20 -0.13 0.03 0.03 -0.02 -0.00 89 7 -0.04 -0.03 -0.00 0.05 0.02 -0.00 0.01 0.00 0.00 90 1 -0.03 -0.07 -0.00 0.00 0.10 0.00 0.01 0.02 0.00 91 1 -0.09 0.02 -0.02 0.10 -0.02 0.03 0.01 -0.00 0.02 49 50 51 A A A Frequencies -- 212.1190 215.2150 231.2048 Red. masses -- 5.2205 3.7456 4.7814 Frc consts -- 0.1384 0.1022 0.1506 IR Inten -- 10.1776 7.8459 7.8291 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.02 0.01 0.02 0.04 0.01 -0.02 -0.00 2 6 0.01 0.01 0.00 0.03 0.02 0.01 0.01 0.00 0.01 3 6 0.01 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.01 0.00 4 8 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.03 -0.00 0.01 5 6 0.01 -0.01 -0.02 0.03 -0.02 -0.04 -0.02 0.05 0.02 6 16 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.00 -0.03 7 1 0.00 0.01 0.02 0.01 0.03 0.03 0.02 -0.03 -0.00 8 1 0.03 0.01 0.01 0.06 0.02 0.01 -0.01 -0.01 0.01 9 1 0.01 -0.00 -0.04 0.04 -0.02 -0.08 -0.05 0.05 0.11 10 1 0.00 -0.02 -0.02 0.03 -0.06 -0.02 -0.06 0.13 -0.01 11 7 0.06 -0.02 -0.01 0.13 -0.04 -0.02 -0.04 0.01 -0.00 12 6 0.04 0.01 0.00 0.07 0.03 0.01 -0.02 -0.01 -0.01 13 6 0.01 0.01 0.01 0.02 0.01 0.01 -0.00 -0.00 -0.01 14 8 -0.01 0.03 -0.00 -0.03 0.07 -0.01 0.01 -0.02 -0.00 15 6 -0.08 0.08 0.01 -0.17 0.17 0.01 0.06 -0.06 -0.00 16 16 -0.03 0.02 0.01 -0.03 0.02 0.01 -0.00 0.01 0.01 17 1 0.06 -0.02 -0.02 0.12 -0.05 -0.03 -0.03 0.01 -0.00 18 1 0.09 0.06 0.03 0.18 0.12 0.07 -0.05 -0.04 -0.03 19 1 -0.15 0.12 0.11 -0.34 0.27 0.24 0.12 -0.09 -0.09 20 1 -0.13 0.12 -0.11 -0.27 0.28 -0.25 0.09 -0.11 0.09 21 7 -0.05 0.10 -0.02 0.01 -0.01 0.01 -0.02 0.03 0.00 22 6 -0.02 0.09 -0.04 -0.00 -0.01 0.01 -0.01 0.03 -0.02 23 6 -0.05 0.01 -0.05 0.01 -0.00 0.01 -0.01 -0.00 -0.02 24 8 -0.16 -0.09 -0.07 0.03 0.02 0.01 -0.03 -0.03 -0.02 25 6 0.07 -0.03 0.13 -0.02 0.01 -0.03 0.02 -0.01 0.04 26 6 0.20 -0.03 0.13 -0.05 0.01 -0.04 0.06 -0.01 0.04 27 7 0.10 -0.04 0.07 -0.03 0.01 -0.03 0.03 -0.02 0.02 28 6 0.09 -0.09 0.07 -0.02 0.02 -0.02 0.02 -0.03 0.02 29 6 -0.09 -0.10 -0.04 0.03 0.03 0.00 -0.03 -0.04 -0.01 30 7 -0.10 -0.13 -0.04 0.03 0.03 0.00 -0.04 -0.04 -0.01 31 1 -0.05 0.09 -0.06 0.01 -0.01 0.02 -0.02 0.02 -0.02 32 1 -0.05 0.11 -0.06 0.00 -0.02 0.01 -0.02 0.04 -0.03 33 1 -0.09 -0.12 0.21 0.01 0.04 -0.05 -0.04 -0.03 0.07 34 1 0.16 -0.09 0.22 -0.04 0.02 -0.05 0.06 -0.03 0.08 35 1 0.13 -0.01 0.09 -0.04 0.01 -0.03 0.04 -0.01 0.03 36 1 0.11 -0.11 0.08 -0.02 0.02 -0.03 0.02 -0.03 0.02 37 1 -0.19 -0.12 -0.10 0.05 0.04 0.01 -0.07 -0.04 -0.02 38 7 0.00 -0.03 -0.01 0.04 -0.00 0.04 0.08 -0.00 0.08 39 6 0.01 -0.01 -0.01 0.01 -0.00 0.04 0.02 -0.01 0.09 40 6 -0.01 -0.01 0.00 0.02 0.01 0.02 0.04 0.02 0.04 41 8 -0.04 -0.02 0.01 0.06 0.06 0.00 0.13 0.11 0.01 42 6 0.02 0.02 0.02 -0.04 0.00 -0.03 -0.12 0.01 -0.12 43 6 0.01 0.02 0.06 -0.02 -0.01 -0.06 -0.03 -0.06 -0.16 44 7 0.03 0.03 0.05 -0.01 -0.01 -0.04 -0.02 -0.04 -0.10 45 6 0.03 0.02 0.03 -0.04 -0.04 -0.03 -0.09 -0.10 -0.07 46 6 0.06 0.02 0.01 -0.03 -0.02 0.01 -0.08 -0.07 0.05 47 7 0.06 0.01 -0.00 -0.04 -0.04 0.01 -0.11 -0.10 0.06 48 1 -0.01 -0.05 -0.02 0.04 0.00 0.04 0.08 -0.01 0.08 49 1 0.00 -0.01 -0.00 0.01 -0.01 0.07 -0.00 -0.02 0.15 50 1 0.03 0.03 0.01 -0.04 -0.00 -0.10 -0.14 -0.03 -0.33 51 1 0.05 0.05 0.01 -0.12 0.02 -0.01 -0.34 0.10 -0.04 52 1 0.02 0.03 0.05 -0.00 0.01 -0.04 0.01 -0.00 -0.12 53 1 0.04 0.02 0.03 -0.05 -0.05 -0.04 -0.13 -0.14 -0.08 54 1 0.08 0.02 -0.01 -0.02 -0.02 0.04 -0.08 -0.06 0.11 55 30 -0.03 0.00 -0.03 -0.00 -0.06 0.01 0.06 0.07 0.02 56 6 -0.00 0.01 0.01 -0.00 0.02 0.02 0.02 -0.02 -0.00 57 8 -0.02 0.02 0.00 -0.04 0.03 0.01 0.04 -0.02 0.00 58 6 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.02 -0.01 0.00 59 1 0.00 -0.02 -0.02 0.01 -0.03 -0.04 0.02 -0.01 -0.00 60 1 0.03 -0.01 -0.00 0.06 -0.03 -0.00 0.02 -0.00 -0.00 61 1 0.01 -0.01 -0.01 0.01 -0.03 -0.03 0.02 -0.01 0.01 62 7 0.00 -0.01 -0.01 0.01 -0.02 -0.02 -0.02 0.01 0.01 63 1 0.00 -0.02 -0.00 0.01 -0.04 -0.01 0.01 0.02 0.00 64 1 -0.01 -0.01 -0.02 -0.01 -0.02 -0.05 -0.05 0.00 0.02 65 6 0.02 -0.02 -0.01 0.05 -0.04 -0.02 -0.02 0.01 0.00 66 8 -0.01 -0.07 -0.01 -0.01 -0.13 -0.03 0.00 0.03 0.01 67 6 -0.01 0.04 0.01 -0.02 0.09 0.03 0.01 -0.03 -0.00 68 1 -0.04 0.04 0.03 -0.07 0.09 0.06 0.02 -0.03 -0.01 69 1 0.02 0.09 -0.00 0.03 0.19 -0.02 -0.01 -0.05 0.01 70 1 -0.05 0.04 0.04 -0.10 0.09 0.08 0.03 -0.03 -0.02 71 7 0.02 -0.00 0.05 0.04 -0.01 0.10 -0.01 -0.01 -0.03 72 1 0.03 -0.02 0.05 0.05 -0.05 0.10 -0.01 0.02 -0.02 73 1 -0.00 -0.00 0.06 -0.01 0.00 0.13 0.00 -0.00 -0.03 74 6 -0.02 0.08 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.01 75 8 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.00 76 6 0.10 0.12 -0.05 -0.02 -0.02 0.00 0.03 0.04 -0.02 77 1 0.18 0.07 -0.05 -0.03 -0.01 0.00 0.06 0.02 -0.02 78 1 0.11 0.23 -0.07 -0.02 -0.04 0.00 0.04 0.08 -0.03 79 1 0.13 0.10 -0.05 -0.02 -0.02 0.00 0.05 0.03 -0.02 80 7 -0.08 -0.05 -0.00 0.02 0.01 -0.00 -0.02 -0.02 -0.01 81 1 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.02 82 1 -0.16 -0.16 0.04 0.04 0.03 -0.01 -0.04 -0.05 0.00 83 6 0.01 -0.02 -0.02 0.01 0.00 0.02 0.03 -0.00 0.05 84 8 0.01 -0.02 -0.03 0.01 -0.01 -0.01 0.03 -0.03 -0.02 85 6 0.02 -0.01 -0.02 -0.04 0.03 0.05 -0.08 0.07 0.11 86 1 0.04 -0.02 -0.01 -0.06 0.04 0.03 -0.13 0.09 0.06 87 1 0.03 0.01 -0.03 -0.04 0.04 0.10 -0.08 0.09 0.22 88 1 0.00 -0.00 -0.03 -0.07 0.05 0.03 -0.15 0.10 0.06 89 7 -0.00 0.01 0.02 -0.01 -0.01 -0.03 -0.02 -0.04 -0.06 90 1 0.01 0.02 0.02 -0.02 -0.05 -0.02 -0.04 -0.13 -0.04 91 1 -0.03 0.02 0.05 0.01 -0.01 -0.07 0.05 -0.04 -0.16 52 53 54 A A A Frequencies -- 243.5543 252.1672 271.6167 Red. masses -- 5.0059 5.5675 1.1917 Frc consts -- 0.1750 0.2086 0.0518 IR Inten -- 9.1517 16.5070 307.8630 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 0.08 -0.07 0.02 -0.03 0.03 -0.00 -0.00 0.00 2 6 -0.08 -0.07 -0.02 0.04 0.03 0.00 0.00 0.00 -0.00 3 6 -0.02 -0.06 -0.00 0.01 0.03 0.01 0.00 0.00 -0.00 4 8 0.16 -0.04 0.01 -0.05 0.04 -0.00 -0.00 0.00 -0.00 5 6 0.08 -0.21 0.02 -0.01 0.04 -0.04 -0.00 0.00 -0.00 6 16 0.03 0.04 0.15 -0.05 -0.02 -0.01 -0.00 -0.00 0.00 7 1 -0.10 0.10 -0.08 0.03 -0.04 0.04 0.00 -0.00 0.00 8 1 -0.10 -0.05 -0.03 0.06 0.05 0.00 0.00 0.00 -0.00 9 1 0.13 -0.22 -0.25 -0.01 0.04 -0.02 -0.00 0.00 -0.00 10 1 0.20 -0.43 0.13 -0.02 0.04 -0.04 -0.00 0.00 -0.00 11 7 -0.01 -0.02 0.03 -0.03 -0.08 0.09 0.00 -0.00 0.00 12 6 -0.03 -0.00 0.01 -0.09 -0.04 -0.01 -0.00 -0.00 -0.00 13 6 -0.02 0.00 0.00 -0.05 -0.01 -0.02 -0.00 -0.00 -0.00 14 8 0.01 0.01 0.01 0.04 0.05 0.02 0.00 0.00 -0.00 15 6 -0.03 0.04 -0.02 -0.06 0.16 -0.13 -0.00 0.00 -0.00 16 16 0.07 -0.03 -0.03 0.22 0.00 -0.08 0.00 0.00 -0.00 17 1 -0.00 -0.03 0.04 -0.06 -0.09 0.06 0.00 -0.00 0.00 18 1 -0.02 0.00 0.01 -0.08 -0.05 0.00 -0.00 -0.00 -0.00 19 1 -0.08 0.06 0.04 -0.23 0.23 0.07 -0.00 0.00 0.00 20 1 -0.02 0.11 -0.08 -0.06 0.35 -0.32 -0.00 0.00 -0.00 21 7 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 22 6 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 8 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 0.00 26 6 0.03 0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 27 7 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 28 6 0.02 0.01 0.01 0.02 -0.00 -0.01 0.00 0.00 0.00 29 6 -0.01 -0.00 0.00 0.01 0.01 -0.02 0.00 0.00 -0.00 30 7 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 31 1 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 32 1 0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 33 1 0.01 -0.02 0.01 -0.03 0.02 0.05 -0.00 -0.00 0.00 34 1 0.02 -0.00 0.01 0.03 -0.01 0.05 -0.00 -0.00 0.00 35 1 0.01 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 36 1 0.02 0.02 0.02 0.02 -0.00 -0.00 0.00 0.00 0.00 37 1 -0.03 -0.01 0.00 0.00 0.01 -0.02 -0.00 0.00 -0.00 38 7 0.02 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 39 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 40 6 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.00 41 8 0.02 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 42 6 -0.03 0.00 -0.03 -0.00 0.00 -0.00 -0.01 -0.00 0.01 43 6 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.03 44 7 -0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.02 -0.02 0.01 45 6 -0.02 -0.02 -0.00 0.02 0.00 -0.02 -0.00 -0.00 0.02 46 6 -0.01 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.02 47 7 -0.02 -0.02 0.02 0.01 0.00 -0.01 0.00 0.00 -0.02 48 1 0.02 0.00 0.01 -0.01 -0.01 0.00 0.04 0.05 -0.02 49 1 -0.01 -0.00 0.03 -0.01 -0.01 0.00 -0.01 0.01 0.01 50 1 -0.04 -0.01 -0.08 -0.00 0.00 -0.01 -0.02 -0.01 0.01 51 1 -0.07 0.04 -0.01 -0.01 0.00 0.00 0.01 0.01 0.01 52 1 0.01 -0.01 -0.02 0.00 0.01 0.00 -0.02 -0.03 0.01 53 1 -0.03 -0.03 0.00 0.02 -0.00 -0.03 0.00 0.01 0.02 54 1 -0.01 -0.02 0.02 0.01 0.00 0.01 -0.00 -0.01 -0.04 55 30 0.02 0.04 -0.05 -0.06 0.05 0.06 0.00 -0.00 0.00 56 6 -0.10 0.07 -0.04 0.04 -0.02 0.02 0.00 -0.00 0.00 57 8 -0.12 0.06 -0.03 0.04 -0.02 0.02 0.00 -0.00 0.00 58 6 -0.16 0.09 0.03 0.07 -0.04 -0.02 0.00 -0.00 -0.00 59 1 -0.12 0.13 0.12 0.05 -0.06 -0.06 0.00 -0.00 -0.00 60 1 -0.26 0.08 0.03 0.12 -0.04 -0.01 0.00 -0.00 -0.00 61 1 -0.16 0.09 0.03 0.07 -0.04 -0.02 0.00 -0.00 0.00 62 7 0.10 -0.04 -0.01 -0.03 0.02 0.01 -0.00 0.00 -0.00 63 1 -0.09 -0.09 0.00 0.05 0.04 0.00 0.00 0.00 -0.00 64 1 0.29 0.00 -0.01 -0.09 0.01 0.01 -0.00 0.00 0.00 65 6 -0.01 -0.02 0.01 -0.05 -0.10 0.04 -0.00 -0.00 0.00 66 8 -0.01 -0.02 0.01 -0.06 -0.08 0.03 -0.00 -0.00 0.00 67 6 -0.01 -0.05 -0.01 -0.03 -0.21 -0.04 -0.00 -0.00 -0.00 68 1 0.02 -0.05 -0.03 0.07 -0.22 -0.11 0.00 -0.00 -0.00 69 1 -0.04 -0.07 -0.02 -0.12 -0.32 -0.04 -0.00 -0.00 -0.00 70 1 -0.01 -0.05 -0.01 0.01 -0.21 -0.06 -0.00 -0.00 -0.00 71 7 0.00 0.04 -0.01 0.02 0.10 -0.02 0.00 0.00 -0.00 72 1 -0.03 0.02 -0.02 -0.05 0.07 -0.06 -0.00 0.00 -0.00 73 1 0.03 0.06 -0.01 0.12 0.21 -0.01 0.00 0.00 0.00 74 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 75 8 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 76 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 77 1 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 78 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 79 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 80 7 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 81 1 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 0.01 0.00 -0.00 82 1 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 83 6 0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 84 8 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 85 6 -0.01 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.01 86 1 -0.03 0.02 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 87 1 -0.01 0.01 0.04 0.00 0.01 0.00 -0.00 -0.01 -0.00 88 1 -0.02 0.01 0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.00 89 7 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.08 0.06 0.02 90 1 0.00 -0.03 -0.01 -0.02 -0.00 0.00 0.63 -0.34 -0.12 91 1 0.02 -0.01 -0.03 -0.02 0.00 -0.00 0.58 -0.33 -0.11 55 56 57 A A A Frequencies -- 282.9985 296.0972 296.9114 Red. masses -- 5.4488 6.3288 5.3359 Frc consts -- 0.2571 0.3269 0.2771 IR Inten -- 13.3404 29.5917 14.6638 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.02 -0.01 0.01 0.08 -0.01 -0.01 -0.01 0.01 2 6 -0.00 -0.01 0.00 0.02 -0.05 -0.03 0.00 -0.00 -0.00 3 6 -0.00 -0.01 0.00 0.01 -0.09 -0.03 0.00 -0.00 -0.00 4 8 0.01 -0.02 0.00 0.04 -0.19 0.02 -0.00 -0.01 -0.00 5 6 0.00 -0.01 0.01 -0.00 0.05 0.05 -0.00 0.01 -0.00 6 16 0.02 0.01 -0.01 0.10 0.02 -0.09 0.00 -0.00 0.00 7 1 -0.00 0.01 -0.01 -0.03 0.10 -0.02 -0.01 -0.01 0.01 8 1 -0.01 -0.01 0.00 0.03 -0.12 0.00 0.00 -0.00 -0.00 9 1 -0.00 -0.01 0.02 -0.06 0.05 0.24 -0.00 0.01 0.01 10 1 -0.00 0.00 0.01 -0.06 0.23 -0.03 -0.00 0.01 -0.00 11 7 0.00 -0.01 0.01 0.09 -0.07 0.11 0.02 -0.01 0.02 12 6 -0.01 0.00 -0.00 -0.06 0.06 0.01 -0.01 0.01 -0.00 13 6 -0.01 0.00 -0.00 -0.09 0.06 -0.02 -0.01 0.01 -0.00 14 8 0.00 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.00 15 6 0.01 0.01 -0.01 0.07 0.01 0.01 0.01 0.01 -0.01 16 16 0.00 0.02 0.01 -0.02 0.16 0.11 0.00 0.02 0.01 17 1 0.00 -0.01 0.01 0.06 -0.10 0.09 0.01 -0.01 0.02 18 1 -0.01 0.00 -0.01 -0.08 0.12 -0.10 -0.01 0.01 -0.02 19 1 0.01 0.00 -0.01 0.20 -0.05 -0.15 0.02 -0.00 -0.02 20 1 0.01 0.00 0.00 0.12 -0.11 0.18 0.01 -0.00 0.01 21 7 0.03 0.03 -0.16 0.01 0.02 0.07 -0.00 0.00 -0.01 22 6 -0.11 0.00 0.09 0.01 -0.00 -0.01 -0.01 -0.00 0.01 23 6 -0.06 0.04 0.09 0.01 -0.01 -0.02 -0.01 0.00 0.01 24 8 -0.02 0.06 -0.07 0.01 -0.00 0.01 -0.00 0.00 -0.00 25 6 -0.12 -0.08 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 26 6 -0.14 -0.13 -0.03 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 27 7 -0.09 -0.15 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 28 6 -0.06 -0.13 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 29 6 0.10 -0.10 0.06 -0.00 0.00 0.00 0.01 -0.01 0.01 30 7 0.11 -0.08 0.06 -0.00 -0.00 0.00 0.01 -0.00 0.01 31 1 0.04 0.17 0.12 0.01 -0.00 -0.00 0.00 0.01 0.01 32 1 -0.06 -0.10 0.17 -0.01 0.02 -0.04 -0.01 -0.01 0.01 33 1 -0.06 -0.04 -0.02 -0.01 0.01 0.01 -0.01 -0.00 0.00 34 1 -0.19 -0.13 -0.02 0.02 0.01 0.01 -0.02 -0.01 0.00 35 1 -0.10 -0.16 -0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.00 36 1 -0.07 -0.15 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 37 1 0.20 -0.08 0.11 0.00 0.00 0.00 0.02 -0.01 0.01 38 7 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.10 0.06 -0.06 39 6 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.04 0.08 0.00 40 6 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.02 0.11 0.03 41 8 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.12 0.09 0.01 42 6 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.10 0.02 0.02 43 6 0.01 0.01 -0.02 0.01 0.01 -0.02 -0.14 -0.07 0.22 44 7 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.17 -0.13 0.12 45 6 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.09 -0.04 0.13 46 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.02 -0.10 -0.15 47 7 -0.00 0.00 0.01 -0.00 0.00 0.01 0.02 -0.04 -0.14 48 1 -0.00 -0.01 0.01 -0.01 -0.00 0.01 0.10 0.05 -0.10 49 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.03 0.09 0.06 50 1 0.01 0.01 0.02 0.02 0.00 0.02 -0.16 -0.04 -0.09 51 1 0.00 -0.02 0.00 0.02 -0.03 -0.00 -0.08 0.20 0.02 52 1 0.01 0.02 -0.01 0.01 0.02 -0.01 -0.18 -0.20 0.11 53 1 0.00 -0.00 -0.02 0.01 -0.00 -0.02 -0.06 0.00 0.16 54 1 0.00 0.01 0.02 -0.00 0.01 0.03 0.02 -0.13 -0.32 55 30 -0.01 0.02 -0.02 -0.00 -0.06 0.00 0.01 -0.00 0.01 56 6 -0.00 0.01 -0.00 -0.02 0.05 0.01 -0.00 -0.00 0.00 57 8 -0.01 0.00 -0.00 -0.09 0.06 0.01 -0.00 0.00 -0.00 58 6 -0.01 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 -0.00 59 1 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.00 0.00 -0.01 60 1 -0.02 0.00 0.01 -0.02 -0.02 0.03 0.00 0.00 -0.00 61 1 -0.02 0.00 0.00 -0.05 -0.01 -0.03 0.00 0.00 0.00 62 7 0.01 -0.01 0.00 0.01 -0.00 0.02 -0.00 0.01 0.00 63 1 -0.02 -0.01 0.00 -0.07 0.05 -0.02 0.01 0.02 -0.00 64 1 0.01 -0.01 0.00 -0.01 -0.00 0.10 -0.01 0.01 0.01 65 6 -0.00 -0.01 0.01 0.02 -0.08 0.03 0.00 -0.01 0.01 66 8 -0.01 -0.01 0.00 -0.04 -0.12 -0.01 -0.01 -0.02 -0.00 67 6 -0.00 -0.02 -0.00 -0.02 -0.08 -0.02 -0.00 -0.01 -0.00 68 1 0.01 -0.02 -0.01 0.04 -0.07 -0.08 0.01 -0.01 -0.02 69 1 -0.01 -0.02 -0.01 -0.07 -0.09 -0.07 -0.01 -0.02 -0.01 70 1 -0.00 -0.02 -0.00 -0.07 -0.09 -0.00 -0.01 -0.02 -0.00 71 7 -0.00 0.01 -0.01 -0.07 0.19 -0.19 -0.01 0.03 -0.02 72 1 -0.01 0.01 -0.02 -0.22 0.16 -0.28 -0.03 0.03 -0.03 73 1 0.00 0.01 -0.02 -0.01 0.06 -0.33 0.01 0.02 -0.04 74 6 0.05 0.08 -0.06 0.01 0.00 0.02 0.00 0.01 -0.00 75 8 0.07 0.18 -0.04 0.00 -0.00 -0.01 0.00 0.01 -0.00 76 6 0.07 0.11 -0.04 -0.00 -0.01 -0.00 0.01 0.01 -0.00 77 1 0.13 0.07 -0.05 -0.02 0.01 -0.01 0.01 0.00 -0.00 78 1 0.08 0.18 -0.03 -0.01 -0.02 -0.02 0.01 0.02 -0.00 79 1 0.06 0.11 -0.04 0.01 -0.02 -0.00 0.01 0.01 -0.00 80 7 0.12 -0.01 0.19 -0.03 0.01 -0.05 0.01 -0.00 0.02 81 1 0.06 -0.02 0.41 -0.01 0.02 -0.12 0.01 0.00 0.03 82 1 0.30 -0.08 0.08 -0.05 0.05 -0.04 0.03 -0.00 0.00 83 6 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.05 -0.00 -0.07 84 8 0.00 0.00 0.00 -0.00 0.01 0.01 0.03 -0.06 -0.12 85 6 -0.00 0.00 0.01 -0.00 0.00 0.01 0.02 -0.05 -0.07 86 1 -0.00 0.01 0.01 0.00 0.00 0.01 -0.02 -0.04 -0.10 87 1 -0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -0.09 -0.08 88 1 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.05 -0.07 -0.03 89 7 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.14 0.08 0.04 90 1 0.03 -0.03 -0.01 0.02 -0.04 -0.01 -0.21 0.36 0.11 91 1 0.01 -0.02 -0.01 0.01 -0.02 -0.02 -0.09 0.19 0.15 58 59 60 A A A Frequencies -- 301.2537 303.3540 313.7064 Red. masses -- 4.9328 5.9715 5.6184 Frc consts -- 0.2638 0.3238 0.3258 IR Inten -- 16.3522 48.4437 69.1082 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 -0.01 -0.02 -0.12 -0.04 -0.06 -0.09 0.14 2 6 -0.00 -0.00 0.00 -0.08 0.05 0.08 0.07 0.01 -0.09 3 6 0.00 -0.00 0.00 -0.06 0.12 0.10 0.05 0.00 -0.11 4 8 0.01 -0.00 0.00 -0.09 0.30 -0.00 -0.00 -0.12 -0.05 5 6 0.00 -0.00 0.00 -0.00 -0.12 -0.02 0.02 0.08 -0.06 6 16 0.00 0.00 -0.00 -0.05 -0.01 0.06 -0.11 -0.03 0.16 7 1 0.01 0.01 -0.01 0.02 -0.24 0.04 -0.10 -0.02 0.09 8 1 -0.00 -0.00 0.00 -0.15 0.18 0.02 0.19 -0.05 -0.05 9 1 -0.00 -0.00 0.00 0.09 -0.11 -0.30 0.02 0.08 -0.03 10 1 -0.00 -0.00 0.00 0.04 -0.39 0.09 0.13 0.14 -0.05 11 7 -0.03 0.01 -0.02 0.10 -0.05 0.06 0.07 -0.03 -0.01 12 6 0.01 -0.01 -0.00 -0.01 0.05 0.01 -0.02 0.06 0.05 13 6 0.02 -0.02 0.00 -0.05 0.05 -0.00 -0.04 0.06 0.05 14 8 -0.00 0.01 -0.01 -0.00 -0.01 0.02 0.01 -0.04 0.07 15 6 -0.01 0.00 -0.01 0.04 -0.00 0.03 0.02 -0.03 0.08 16 16 0.01 -0.02 -0.02 -0.03 0.07 0.06 0.00 -0.09 -0.06 17 1 -0.01 0.02 -0.01 0.04 -0.06 -0.00 0.04 -0.08 -0.02 18 1 0.01 -0.03 0.02 -0.00 0.11 -0.06 0.01 0.15 -0.01 19 1 -0.04 0.02 0.02 0.13 -0.04 -0.07 0.04 -0.07 0.02 20 1 -0.02 0.02 -0.04 0.07 -0.08 0.14 0.06 -0.02 0.15 21 7 0.08 0.11 0.31 0.01 0.01 0.04 0.01 0.01 0.01 22 6 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 23 6 0.01 -0.05 -0.08 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 24 8 0.05 0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.00 25 6 -0.05 -0.03 0.06 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 26 6 -0.09 -0.08 -0.03 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 27 7 -0.06 -0.10 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 28 6 -0.05 -0.08 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 29 6 0.07 -0.07 0.05 0.01 -0.01 0.01 0.01 -0.01 0.00 30 7 0.07 -0.05 0.05 0.01 -0.01 0.01 0.01 -0.00 0.00 31 1 0.09 0.08 0.06 0.01 0.01 0.01 0.01 0.01 0.01 32 1 -0.12 0.07 -0.14 -0.01 0.01 -0.02 -0.01 -0.00 -0.00 33 1 -0.19 0.05 0.15 -0.00 -0.01 -0.01 -0.02 -0.00 0.01 34 1 0.08 -0.07 0.19 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 35 1 -0.05 -0.12 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 36 1 -0.05 -0.08 -0.01 -0.01 -0.02 0.01 0.00 -0.01 0.00 37 1 0.14 -0.06 0.09 0.02 -0.00 0.01 0.02 -0.01 0.01 38 7 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 39 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 40 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 41 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 42 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 43 6 -0.00 -0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 -0.01 44 7 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.00 -0.00 45 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 46 6 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.01 47 7 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 48 1 0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 50 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 51 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 52 1 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.01 -0.00 -0.01 53 1 0.01 0.01 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 54 1 -0.00 -0.00 -0.02 -0.00 0.00 0.02 -0.01 0.00 0.01 55 30 -0.01 0.02 -0.01 0.04 -0.03 -0.06 0.03 0.03 -0.04 56 6 -0.00 0.00 -0.00 0.02 -0.10 -0.06 -0.01 -0.01 0.09 57 8 -0.00 0.00 -0.00 0.15 -0.13 -0.04 -0.03 0.07 0.04 58 6 -0.00 0.00 0.00 -0.02 0.04 0.01 0.09 -0.05 -0.04 59 1 -0.00 0.00 0.01 -0.01 0.06 0.03 0.01 -0.09 -0.17 60 1 -0.01 -0.00 0.00 -0.09 0.10 -0.05 0.23 -0.03 -0.04 61 1 -0.01 -0.00 -0.00 0.04 0.08 0.09 0.11 -0.05 -0.04 62 7 0.01 -0.01 -0.00 -0.02 -0.00 0.03 -0.08 0.14 -0.03 63 1 -0.02 -0.02 0.00 0.12 -0.06 0.07 0.16 0.33 -0.12 64 1 0.00 -0.01 -0.01 0.10 0.03 -0.08 -0.10 0.14 0.14 65 6 -0.01 0.01 -0.00 0.04 -0.05 0.00 0.06 -0.02 -0.04 66 8 0.01 0.03 0.01 -0.02 -0.11 -0.02 0.03 -0.08 -0.04 67 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.10 0.02 68 1 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.07 0.11 0.06 69 1 0.01 -0.00 0.01 -0.01 0.02 -0.04 0.07 0.21 -0.02 70 1 0.02 0.01 -0.01 -0.05 -0.02 0.02 -0.07 0.10 0.07 71 7 0.02 -0.04 0.04 -0.06 0.10 -0.12 -0.07 0.10 -0.10 72 1 0.04 -0.04 0.05 -0.09 0.21 -0.12 -0.19 0.06 -0.17 73 1 0.00 -0.01 0.07 0.03 0.08 -0.18 -0.09 -0.11 -0.24 74 6 0.07 0.06 0.08 0.01 0.01 0.01 0.01 0.01 0.00 75 8 0.06 0.10 -0.07 0.01 0.01 -0.01 0.01 0.01 -0.01 76 6 0.03 0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.00 77 1 -0.03 0.09 -0.08 -0.00 0.01 -0.01 0.00 0.01 -0.01 78 1 0.00 0.01 -0.13 0.00 0.00 -0.02 0.00 0.00 -0.01 79 1 0.11 -0.09 -0.05 0.02 -0.01 -0.01 0.01 -0.00 -0.00 80 7 -0.14 0.04 -0.20 -0.02 0.01 -0.02 -0.01 0.00 -0.01 81 1 -0.02 0.09 -0.50 -0.00 0.01 -0.06 0.00 0.01 -0.02 82 1 -0.16 0.27 -0.18 -0.02 0.04 -0.02 0.00 0.02 -0.01 83 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 84 8 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 85 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 86 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 87 1 -0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 88 1 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 89 7 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 90 1 -0.01 0.01 0.00 0.00 -0.02 -0.01 -0.00 -0.01 -0.00 91 1 -0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 61 62 63 A A A Frequencies -- 325.6947 334.6383 339.8673 Red. masses -- 6.4465 4.6956 6.3646 Frc consts -- 0.4029 0.3098 0.4332 IR Inten -- 39.0824 24.3585 3.1740 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 -0.12 0.10 -0.00 -0.00 -0.00 0.06 0.09 -0.05 2 6 0.04 0.01 -0.07 -0.00 0.00 0.00 -0.02 -0.01 0.02 3 6 0.04 0.02 -0.08 -0.00 0.00 0.00 -0.02 -0.02 0.03 4 8 -0.01 -0.06 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.02 5 6 0.03 0.04 -0.04 -0.00 0.00 -0.00 -0.03 -0.02 0.01 6 16 -0.04 -0.02 0.12 0.01 0.00 -0.01 -0.05 -0.00 -0.03 7 1 -0.08 -0.05 0.06 -0.00 -0.00 0.00 0.05 0.08 -0.04 8 1 0.12 -0.02 -0.04 -0.00 0.00 0.00 -0.04 -0.00 0.02 9 1 0.05 0.05 -0.05 0.00 0.00 0.00 -0.06 -0.02 0.01 10 1 0.12 0.06 -0.03 -0.00 0.00 -0.00 -0.06 -0.02 0.01 11 7 -0.02 0.03 0.12 -0.01 0.00 -0.01 0.23 -0.04 0.32 12 6 0.02 -0.09 -0.10 -0.00 0.00 0.00 -0.00 -0.07 -0.09 13 6 0.03 -0.07 -0.10 0.00 0.00 0.00 -0.04 -0.02 -0.10 14 8 -0.03 0.09 -0.13 0.00 -0.00 0.01 -0.01 0.10 -0.09 15 6 -0.01 0.01 -0.13 0.00 0.00 0.01 -0.05 -0.09 -0.11 16 16 -0.04 0.14 0.13 0.00 -0.00 -0.00 -0.09 -0.17 -0.01 17 1 0.01 0.10 0.12 -0.01 -0.00 -0.01 0.25 0.01 0.31 18 1 -0.03 -0.20 -0.03 0.00 0.01 0.00 -0.02 -0.06 -0.12 19 1 -0.02 0.05 -0.10 0.00 0.00 0.01 -0.12 -0.13 -0.10 20 1 -0.08 -0.05 -0.18 0.00 0.01 0.00 -0.10 -0.12 -0.14 21 7 0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 24 8 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.01 26 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 7 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 30 7 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 1 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 32 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 33 1 0.03 -0.03 -0.04 0.00 -0.00 -0.00 -0.00 0.01 0.01 34 1 -0.03 0.01 -0.05 0.00 0.00 -0.00 0.01 -0.00 0.01 35 1 -0.01 0.02 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 36 1 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 37 1 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 7 0.01 0.01 0.00 0.20 0.29 -0.04 0.01 0.01 -0.00 39 6 0.00 -0.00 -0.00 0.06 -0.07 -0.02 0.01 -0.00 -0.00 40 6 -0.00 -0.01 0.00 0.01 -0.12 0.04 0.00 -0.00 0.00 41 8 -0.00 -0.00 0.00 -0.03 0.02 0.04 -0.00 0.00 0.00 42 6 0.00 0.00 -0.01 0.04 -0.01 -0.05 0.01 -0.01 0.01 43 6 0.01 -0.00 -0.00 -0.02 0.00 0.08 -0.01 0.01 -0.00 44 7 0.01 -0.00 -0.00 -0.02 -0.01 0.06 -0.00 0.01 -0.00 45 6 0.00 -0.00 0.00 -0.01 0.02 0.06 -0.01 -0.00 -0.00 46 6 -0.00 0.00 0.01 0.03 0.00 -0.04 0.01 0.00 0.00 47 7 -0.00 0.00 0.01 0.03 0.02 -0.03 0.00 -0.01 0.00 48 1 0.00 0.01 0.00 0.15 0.22 0.01 0.00 0.01 0.00 49 1 -0.00 -0.01 -0.01 -0.01 -0.14 -0.14 0.01 -0.01 -0.01 50 1 0.00 -0.00 -0.02 0.07 0.01 -0.12 0.03 0.01 0.05 51 1 -0.01 0.01 -0.01 0.05 0.09 -0.05 0.03 -0.05 0.00 52 1 0.01 -0.00 -0.00 -0.02 -0.02 0.05 0.00 0.03 -0.00 53 1 0.00 0.00 0.01 0.00 0.04 0.07 -0.02 -0.01 -0.00 54 1 -0.00 0.00 0.01 0.04 -0.00 -0.10 0.02 0.00 0.01 55 30 0.05 -0.05 -0.08 -0.01 -0.00 0.00 -0.00 0.03 0.01 56 6 -0.03 -0.03 0.05 -0.00 -0.00 -0.00 0.03 0.04 -0.00 57 8 -0.02 0.03 0.01 0.00 -0.00 -0.00 0.01 0.00 0.03 58 6 0.03 -0.00 -0.02 -0.00 0.00 0.00 0.03 -0.04 0.00 59 1 -0.02 -0.02 -0.11 -0.00 0.00 0.00 0.04 -0.05 0.02 60 1 0.09 0.03 -0.05 -0.01 0.01 -0.00 0.06 -0.09 0.05 61 1 0.07 0.01 0.01 -0.00 0.00 0.00 -0.02 -0.07 -0.06 62 7 -0.05 0.10 -0.03 0.00 -0.00 0.00 0.02 -0.04 0.01 63 1 0.10 0.22 -0.09 -0.01 -0.01 0.00 0.02 -0.07 0.03 64 1 -0.08 0.09 0.07 -0.01 -0.00 -0.00 0.07 -0.03 -0.02 65 6 -0.07 0.03 0.10 -0.00 -0.00 -0.01 0.09 0.02 0.13 66 8 -0.05 0.12 0.06 0.00 -0.00 -0.00 0.02 0.12 -0.02 67 6 -0.02 -0.14 -0.03 0.00 0.00 0.00 -0.02 0.06 -0.03 68 1 0.13 -0.13 -0.14 -0.01 0.00 0.01 0.08 0.13 -0.14 69 1 -0.14 -0.30 -0.02 0.01 0.01 0.00 -0.09 0.12 -0.17 70 1 0.04 -0.15 -0.08 0.00 0.00 0.00 -0.22 0.02 0.06 71 7 0.10 -0.08 0.09 -0.00 -0.00 0.00 0.04 0.08 -0.07 72 1 0.19 -0.11 0.14 -0.00 -0.00 -0.00 0.01 0.09 -0.09 73 1 0.14 0.19 0.26 -0.01 -0.01 -0.00 0.20 0.32 -0.00 74 6 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 75 8 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 76 6 0.00 -0.00 -0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 77 1 -0.00 0.00 -0.00 0.03 0.00 -0.00 0.01 -0.00 -0.00 78 1 -0.00 -0.00 -0.00 0.01 0.04 -0.01 0.00 0.01 -0.00 79 1 0.00 -0.00 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 80 7 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 81 1 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 82 1 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 83 6 0.00 0.01 0.00 0.05 0.12 -0.01 0.00 0.00 -0.00 84 8 -0.00 0.00 0.01 -0.05 0.01 0.07 -0.00 0.00 0.00 85 6 -0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.00 -0.00 86 1 -0.01 0.00 -0.00 -0.11 -0.03 -0.11 0.00 -0.00 -0.01 87 1 -0.00 -0.00 0.01 -0.07 -0.13 0.02 -0.00 -0.01 -0.01 88 1 -0.00 -0.00 0.01 0.05 -0.09 0.12 0.01 -0.01 0.00 89 7 -0.01 -0.01 -0.01 -0.18 -0.20 -0.11 -0.01 -0.01 -0.00 90 1 -0.01 -0.03 -0.01 -0.23 -0.47 -0.08 -0.00 -0.02 -0.00 91 1 -0.01 -0.00 -0.02 -0.29 -0.05 -0.31 -0.01 0.00 -0.01 64 65 66 A A A Frequencies -- 341.7767 347.0161 351.5688 Red. masses -- 2.4148 5.8519 2.5468 Frc consts -- 0.1662 0.4152 0.1855 IR Inten -- 5.5495 61.2877 7.8810 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.03 0.01 -0.14 -0.25 0.11 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.03 0.01 -0.03 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 0.02 0.04 -0.04 0.00 0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.05 0.02 -0.04 0.00 -0.00 -0.00 5 6 0.01 0.00 -0.00 0.10 0.03 -0.02 0.00 -0.00 -0.00 6 16 0.02 0.00 0.00 0.24 0.02 -0.02 -0.00 -0.00 0.00 7 1 -0.01 -0.03 0.01 -0.12 -0.28 0.13 -0.00 0.00 -0.00 8 1 0.01 0.00 -0.00 0.08 0.02 -0.02 0.00 -0.00 -0.00 9 1 0.02 0.00 -0.00 0.17 0.05 0.02 -0.00 -0.00 -0.00 10 1 0.02 0.00 -0.00 0.12 0.05 -0.02 0.00 -0.00 0.00 11 7 0.00 0.00 0.00 0.06 -0.01 0.06 -0.01 0.00 -0.01 12 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.00 0.00 13 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 14 8 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 0.00 0.01 0.00 16 16 -0.00 0.00 0.01 -0.01 -0.07 -0.03 0.01 0.01 0.00 17 1 0.00 0.00 0.00 0.04 -0.00 0.05 -0.01 -0.00 -0.01 18 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.00 0.00 19 1 0.00 -0.00 -0.00 -0.06 -0.03 0.00 0.01 0.01 0.00 20 1 -0.00 -0.01 0.00 -0.03 -0.01 -0.05 0.01 0.01 0.00 21 7 -0.03 -0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.01 22 6 0.03 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 23 6 0.04 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 24 8 0.00 -0.02 0.04 -0.00 0.01 -0.01 -0.00 0.00 -0.01 25 6 0.03 0.04 0.16 -0.01 -0.00 -0.03 -0.00 -0.01 -0.02 26 6 0.00 -0.00 -0.15 0.00 0.00 0.03 0.01 0.00 0.03 27 7 0.02 -0.08 -0.08 0.00 0.02 0.01 -0.00 0.01 0.01 28 6 -0.03 0.10 -0.09 0.01 -0.02 0.02 0.01 -0.01 0.02 29 6 0.02 -0.03 0.07 -0.01 0.01 -0.02 -0.01 0.00 -0.01 30 7 -0.01 0.08 0.06 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 31 1 -0.04 -0.05 -0.05 0.01 0.01 0.01 0.01 0.01 0.01 32 1 -0.02 -0.03 -0.03 -0.00 0.00 0.01 0.00 0.01 0.00 33 1 -0.29 0.28 0.38 0.05 -0.05 -0.07 0.04 -0.04 -0.05 34 1 0.31 -0.13 0.46 -0.06 0.02 -0.08 -0.04 0.02 -0.06 35 1 0.06 -0.19 -0.10 -0.01 0.04 0.02 -0.01 0.03 0.01 36 1 -0.04 0.22 -0.13 0.01 -0.04 0.02 0.01 -0.03 0.02 37 1 0.04 -0.09 0.17 -0.01 0.02 -0.04 -0.01 0.01 -0.03 38 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.00 39 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.02 0.01 40 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.03 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.06 0.03 42 6 0.01 -0.02 0.01 0.00 -0.00 0.00 0.07 -0.10 0.09 43 6 -0.02 0.01 -0.01 -0.00 0.00 -0.01 -0.14 0.07 -0.06 44 7 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.05 0.12 -0.01 45 6 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 -0.14 -0.06 -0.05 46 6 0.01 0.00 0.00 -0.00 0.00 0.00 0.07 -0.00 0.02 47 7 -0.00 -0.02 0.00 -0.01 -0.00 0.00 0.00 -0.11 0.00 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 0.01 49 1 0.01 0.00 -0.01 0.00 0.00 -0.00 0.05 -0.00 -0.06 50 1 0.04 0.01 0.08 0.01 0.00 0.01 0.21 0.05 0.51 51 1 0.05 -0.08 0.00 0.01 -0.02 -0.00 0.25 -0.49 0.02 52 1 -0.00 0.04 -0.00 0.00 0.01 -0.01 -0.02 0.24 0.00 53 1 -0.04 -0.02 -0.01 -0.01 -0.00 0.00 -0.23 -0.16 -0.09 54 1 0.03 0.00 0.01 -0.00 0.00 0.01 0.19 0.01 0.07 55 30 0.00 -0.01 -0.00 -0.05 0.02 0.05 0.00 0.01 -0.00 56 6 -0.01 -0.01 -0.00 -0.09 -0.12 -0.02 0.00 0.00 0.00 57 8 -0.00 -0.00 -0.01 -0.02 -0.03 -0.09 0.00 0.00 0.00 58 6 -0.01 0.01 0.00 -0.12 0.13 0.01 0.00 -0.00 -0.00 59 1 -0.01 0.02 -0.00 -0.13 0.18 -0.00 0.00 -0.00 -0.00 60 1 -0.02 0.03 -0.01 -0.25 0.27 -0.13 0.01 -0.00 0.00 61 1 0.01 0.02 0.02 0.05 0.22 0.21 0.00 -0.00 -0.00 62 7 -0.00 0.01 -0.00 0.00 0.10 -0.02 -0.00 0.00 -0.00 63 1 -0.00 0.02 -0.01 -0.27 0.09 -0.04 0.02 0.01 -0.00 64 1 -0.02 0.01 0.01 -0.32 0.02 0.07 0.01 0.00 0.00 65 6 -0.00 0.00 0.00 0.03 0.00 0.02 -0.00 -0.00 -0.00 66 8 -0.00 0.00 0.00 0.02 0.03 -0.01 -0.00 -0.01 0.00 67 6 -0.00 -0.00 -0.00 -0.00 0.04 -0.00 0.00 -0.00 0.00 68 1 0.00 0.00 -0.00 -0.00 0.05 -0.01 -0.00 -0.01 0.00 69 1 -0.00 -0.00 -0.00 0.00 0.08 -0.03 0.00 -0.01 0.01 70 1 -0.00 -0.00 -0.00 -0.06 0.03 0.03 0.01 -0.00 -0.00 71 7 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 72 1 0.00 0.00 0.00 -0.00 0.04 -0.01 -0.00 -0.00 0.00 73 1 0.00 0.01 0.00 0.05 0.08 0.00 -0.01 -0.01 -0.00 74 6 -0.04 0.00 -0.02 0.01 -0.00 0.00 0.01 -0.00 0.00 75 8 -0.04 -0.02 0.02 0.01 0.00 -0.00 0.01 0.00 -0.00 76 6 0.02 0.03 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 77 1 0.06 -0.01 0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 78 1 0.03 0.09 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 79 1 0.02 0.05 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 80 7 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 81 1 -0.02 -0.03 0.04 0.02 0.02 -0.01 0.03 0.03 -0.03 82 1 -0.11 -0.12 0.08 0.03 0.03 -0.02 0.03 0.04 -0.02 83 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.02 84 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.03 85 6 0.00 -0.00 -0.01 0.00 0.00 0.00 0.04 -0.04 -0.05 86 1 0.01 -0.01 -0.00 0.00 0.00 0.00 0.05 -0.05 -0.04 87 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.02 -0.06 -0.12 88 1 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.09 -0.07 -0.01 89 7 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 90 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.01 91 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.00 67 68 69 A A A Frequencies -- 354.2634 360.7374 362.1289 Red. masses -- 2.3450 1.5265 1.3467 Frc consts -- 0.1734 0.1170 0.1040 IR Inten -- 62.4374 272.9786 282.8618 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.01 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 6 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 -0.01 7 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 -0.00 10 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 11 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 20 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 21 7 0.05 0.01 -0.00 -0.03 -0.02 -0.03 -0.00 -0.00 -0.00 22 6 -0.08 0.01 0.03 0.04 -0.01 -0.01 0.00 -0.00 -0.00 23 6 -0.07 0.04 -0.01 0.05 -0.02 0.01 0.00 -0.00 0.00 24 8 -0.07 0.04 -0.10 0.04 -0.02 0.05 0.00 -0.00 0.00 25 6 -0.05 0.01 0.04 0.03 -0.00 -0.01 0.00 0.00 -0.00 26 6 0.07 0.02 -0.04 -0.02 -0.00 0.01 -0.00 0.00 0.00 27 7 0.07 -0.02 -0.02 -0.02 0.01 0.00 -0.00 0.00 0.00 28 6 0.04 0.06 -0.03 -0.02 -0.01 0.01 -0.00 -0.00 0.00 29 6 -0.03 -0.03 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 30 7 -0.04 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 31 1 0.07 0.13 0.13 -0.04 -0.07 -0.03 -0.00 -0.00 -0.00 32 1 -0.08 -0.04 0.05 0.04 0.01 -0.01 0.00 0.00 -0.00 33 1 -0.13 0.04 0.09 0.05 -0.01 -0.03 0.00 -0.00 -0.00 34 1 -0.01 -0.10 0.11 0.03 0.04 -0.03 -0.00 0.00 -0.00 35 1 0.07 -0.08 -0.03 -0.02 0.03 0.01 -0.00 0.00 0.00 36 1 0.04 0.11 -0.04 -0.02 -0.03 0.01 0.00 -0.00 0.00 37 1 -0.08 -0.07 0.03 0.03 0.03 -0.01 0.00 0.00 -0.00 38 7 0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 39 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 41 8 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 43 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 44 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 45 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 46 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 47 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 49 1 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 50 1 -0.01 -0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 51 1 -0.02 0.02 -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 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 55 30 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 56 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 57 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 58 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.01 59 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.02 60 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.03 -0.01 61 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.03 62 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.13 -0.06 0.01 63 1 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.83 0.14 -0.03 64 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.49 0.10 -0.05 65 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 66 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 67 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 68 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 69 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 70 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 71 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 73 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 74 6 0.09 -0.03 0.01 -0.06 0.01 -0.02 -0.00 0.00 -0.00 75 8 0.10 -0.01 -0.01 -0.06 0.00 0.01 -0.00 0.00 0.00 76 6 -0.08 -0.11 0.04 0.04 0.06 -0.02 0.00 0.00 -0.00 77 1 -0.22 0.01 0.03 0.12 -0.01 -0.00 0.00 -0.00 -0.00 78 1 -0.10 -0.30 0.08 0.05 0.16 -0.02 0.00 0.00 -0.00 79 1 -0.15 -0.08 0.04 0.07 0.07 -0.01 0.00 0.00 -0.00 80 7 -0.06 -0.01 0.06 -0.07 -0.08 0.04 0.00 -0.00 -0.00 81 1 0.37 0.31 -0.11 0.54 0.35 -0.29 0.00 -0.00 -0.00 82 1 0.42 0.31 -0.21 0.45 0.35 -0.24 -0.00 0.00 -0.00 83 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 84 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 85 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 86 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 87 1 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 88 1 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 89 7 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 90 1 -0.02 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 -0.00 91 1 -0.02 -0.00 -0.02 0.00 0.00 0.01 -0.00 0.00 0.00 70 71 72 A A A Frequencies -- 374.9913 404.5551 412.8375 Red. masses -- 3.9347 3.2253 2.1251 Frc consts -- 0.3260 0.3110 0.2134 IR Inten -- 10.4081 10.9362 51.1800 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 -0.06 0.02 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.14 -0.09 0.03 0.00 -0.00 -0.01 3 6 -0.00 -0.00 0.00 -0.10 -0.01 -0.09 0.00 -0.01 0.00 4 8 0.00 -0.00 0.00 0.05 0.03 -0.10 -0.00 -0.01 0.00 5 6 -0.00 0.00 -0.00 -0.06 -0.15 0.10 0.00 -0.00 -0.00 6 16 -0.00 -0.00 0.00 0.07 0.02 -0.03 -0.00 -0.00 0.00 7 1 0.00 0.00 -0.00 -0.11 -0.00 0.02 -0.02 -0.02 0.01 8 1 -0.00 0.00 0.00 -0.17 -0.16 0.04 0.01 0.00 -0.01 9 1 -0.00 -0.00 -0.00 -0.04 -0.15 0.03 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.08 -0.21 0.11 0.01 0.01 -0.01 11 7 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.03 -0.04 -0.01 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.08 -0.06 -0.04 13 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.07 -0.06 0.04 14 8 0.00 -0.00 0.00 -0.01 0.00 0.00 0.06 -0.08 0.10 15 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.10 16 16 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.04 0.02 17 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.07 -0.06 -0.05 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.12 -0.06 -0.09 19 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 -0.00 -0.10 20 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.01 -0.10 21 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 8 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 6 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 27 7 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 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-0.02 -0.04 66 8 -0.00 -0.00 0.00 0.00 0.01 0.00 0.08 0.04 -0.05 67 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.10 0.03 68 1 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.12 0.10 0.11 69 1 0.00 -0.00 0.00 0.00 0.00 0.01 0.10 0.26 -0.01 70 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.09 0.11 0.10 71 7 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.05 -0.03 0.02 72 1 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.09 0.27 0.13 73 1 -0.00 -0.00 -0.00 0.03 0.03 0.03 0.36 0.65 0.25 74 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 75 8 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 76 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 77 1 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 78 1 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 79 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 80 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 81 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 82 1 0.03 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 83 6 0.10 -0.02 0.06 0.00 0.00 -0.00 0.00 0.00 0.00 84 8 0.08 -0.05 0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 85 6 -0.12 0.12 0.19 -0.00 0.00 0.00 -0.00 -0.00 0.00 86 1 -0.26 0.18 0.08 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 87 1 -0.10 0.16 0.50 -0.00 0.00 0.00 -0.00 -0.00 0.00 88 1 -0.29 0.19 0.07 -0.00 0.00 0.00 -0.00 -0.00 0.00 89 7 0.05 0.10 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 90 1 0.13 0.25 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 91 1 0.00 0.06 0.13 -0.00 -0.00 -0.00 0.00 -0.00 0.00 73 74 75 A A A Frequencies -- 425.6054 430.9231 438.6317 Red. masses -- 3.5177 3.5077 1.6803 Frc consts -- 0.3754 0.3838 0.1905 IR Inten -- 32.1004 9.4153 331.3180 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 6 16 -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 -0.03 -0.03 0.02 8 1 0.00 0.00 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-0.00 82 1 -0.12 -0.15 0.12 -0.00 -0.00 0.00 -0.00 -0.00 0.00 83 6 0.01 -0.01 -0.00 -0.10 0.01 0.01 -0.00 0.00 0.00 84 8 0.01 -0.01 -0.00 -0.07 0.09 0.12 -0.00 0.00 0.00 85 6 -0.00 0.00 0.01 0.01 -0.00 -0.04 -0.00 0.00 -0.00 86 1 -0.01 0.01 0.00 0.08 -0.01 0.04 0.00 -0.00 0.00 87 1 -0.00 0.01 0.02 0.02 0.02 -0.12 0.00 0.00 -0.00 88 1 -0.01 0.01 -0.00 0.04 0.00 -0.05 0.00 -0.00 -0.00 89 7 -0.00 -0.00 -0.00 0.00 0.07 0.06 0.00 0.00 0.00 90 1 -0.01 -0.01 0.00 0.31 0.04 -0.01 0.00 0.00 -0.00 91 1 0.01 -0.01 -0.01 -0.22 0.16 0.22 -0.00 0.00 0.00 76 77 78 A A A Frequencies -- 445.4884 492.4649 500.8001 Red. masses -- 1.2942 1.3026 3.3006 Frc consts -- 0.1513 0.1861 0.4877 IR Inten -- 110.6043 152.1390 39.5570 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 -0.05 -0.08 0.05 0.16 -0.01 0.04 2 6 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.09 -0.08 0.12 3 6 0.00 0.00 -0.00 -0.00 0.00 0.01 0.05 -0.04 -0.06 4 8 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.03 -0.11 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 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0.13 0.02 61 1 -0.00 0.00 0.00 -0.17 -0.07 -0.09 0.02 0.12 0.25 62 7 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 0.11 0.02 63 1 0.00 -0.00 -0.00 0.02 0.00 0.01 -0.02 0.36 -0.12 64 1 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 -0.12 0.10 0.32 65 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 66 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 67 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 68 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 0.03 69 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 0.01 70 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 71 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 72 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 73 1 -0.00 -0.00 -0.00 0.02 0.04 0.02 0.01 -0.02 -0.01 74 6 0.00 0.03 0.07 0.00 -0.00 -0.00 -0.00 -0.00 0.00 75 8 -0.01 -0.04 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 76 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 77 1 -0.08 0.09 -0.08 0.00 -0.00 0.00 0.00 -0.00 -0.00 78 1 -0.04 -0.04 -0.10 0.00 0.00 0.00 0.00 0.00 -0.00 79 1 0.03 -0.14 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 80 7 -0.02 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 81 1 0.04 0.05 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 82 1 -0.09 -0.06 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 83 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 84 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 85 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 86 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 87 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 88 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 89 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 90 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 91 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 79 80 81 A A A Frequencies -- 515.1769 515.7757 526.1931 Red. masses -- 4.0038 4.2418 3.6535 Frc consts -- 0.6261 0.6649 0.5960 IR Inten -- 37.2026 46.1780 45.3176 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 6 16 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 7 1 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.00 -0.00 0.00 8 1 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 9 1 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 11 7 0.00 0.00 -0.00 -0.10 -0.15 0.05 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.06 -0.09 0.14 0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 0.05 -0.05 -0.06 -0.00 0.00 0.00 14 8 0.00 -0.00 0.00 -0.10 0.14 -0.13 0.00 -0.00 0.00 15 6 0.00 0.00 -0.01 0.00 -0.01 0.16 -0.00 -0.00 -0.00 16 16 -0.00 -0.00 0.00 0.05 0.05 -0.02 -0.00 -0.00 -0.00 17 1 0.01 0.01 -0.00 -0.15 -0.20 0.01 0.00 0.00 -0.00 18 1 0.00 0.00 -0.01 -0.01 -0.13 0.26 0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 0.09 0.03 0.14 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.01 0.06 0.03 0.21 -0.00 -0.00 -0.00 21 7 -0.01 0.17 -0.05 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-0.00 -0.00 -0.05 0.05 -0.12 40 6 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.03 0.04 0.13 41 8 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.09 0.08 0.12 42 6 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.05 -0.03 -0.09 43 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 44 7 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.02 0.01 0.04 45 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.02 46 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 -0.01 47 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 -0.01 48 1 0.03 0.06 0.02 0.00 0.00 -0.00 -0.12 -0.19 -0.20 49 1 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.09 -0.15 50 1 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.03 0.06 51 1 -0.02 0.00 0.02 -0.00 -0.00 -0.00 0.18 -0.07 -0.13 52 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 -0.02 53 1 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.02 0.04 54 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.03 0.01 -0.04 55 30 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 57 8 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.00 -0.00 -0.00 58 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.00 0.00 0.00 60 1 -0.00 0.00 0.00 0.03 -0.01 -0.01 -0.00 0.00 0.00 61 1 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.00 0.00 0.00 62 7 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 63 1 -0.00 0.00 -0.00 -0.00 -0.04 0.02 -0.00 0.00 -0.00 64 1 -0.00 0.00 0.00 -0.00 -0.02 -0.03 0.00 0.00 0.00 65 6 -0.00 0.00 0.00 0.01 -0.14 -0.05 -0.00 0.00 0.00 66 8 -0.00 -0.00 0.00 0.14 0.10 -0.08 -0.00 -0.00 0.00 67 6 0.00 -0.00 -0.00 -0.11 0.02 0.09 0.00 -0.00 -0.00 68 1 0.01 -0.00 -0.01 -0.35 0.02 0.26 0.00 0.00 -0.00 69 1 -0.00 -0.01 -0.00 0.10 0.34 0.02 -0.00 -0.00 -0.00 70 1 0.01 -0.00 -0.01 -0.29 0.04 0.24 0.00 -0.00 -0.00 71 7 -0.00 0.00 0.00 0.08 -0.01 -0.07 -0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.01 -0.05 -0.13 0.00 0.00 0.00 73 1 -0.00 0.00 0.00 0.12 -0.09 -0.15 -0.00 0.00 0.00 74 6 0.09 0.08 -0.07 0.00 0.00 -0.00 0.01 0.01 -0.00 75 8 0.05 -0.16 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 76 6 -0.12 0.08 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 77 1 -0.33 0.23 0.01 -0.01 0.01 0.00 -0.02 0.02 -0.00 78 1 -0.13 -0.25 0.11 -0.00 -0.01 0.00 -0.01 -0.01 0.00 79 1 -0.29 0.20 -0.01 -0.01 0.01 -0.00 -0.02 0.01 -0.00 80 7 0.07 -0.11 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 81 1 0.16 -0.01 0.14 0.01 0.00 0.01 0.02 -0.00 0.02 82 1 0.11 -0.33 -0.05 0.00 -0.01 -0.00 0.03 -0.03 -0.02 83 6 -0.00 0.02 0.00 0.00 0.00 -0.00 0.03 -0.14 -0.08 84 8 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.08 -0.00 0.16 85 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.10 0.07 -0.07 86 1 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.16 0.17 -0.05 87 1 0.00 -0.03 -0.03 -0.00 -0.00 0.00 -0.03 0.20 0.24 88 1 0.04 -0.03 0.03 -0.00 -0.00 0.00 -0.33 0.21 -0.34 89 7 0.00 0.01 -0.00 0.00 0.00 0.00 -0.02 -0.08 0.05 90 1 0.03 0.03 -0.01 0.00 0.00 0.00 -0.25 -0.18 0.10 91 1 -0.02 0.01 0.03 -0.00 -0.00 0.00 0.15 -0.11 -0.17 82 83 84 A A A Frequencies -- 549.1243 562.1348 572.0914 Red. masses -- 2.6628 2.6983 2.4466 Frc consts -- 0.4731 0.5024 0.4718 IR Inten -- 13.6193 27.6528 19.3146 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 4 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 6 16 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 -0.02 0.02 -0.02 8 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.02 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 -0.02 11 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.07 0.00 0.01 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.14 -0.11 -0.01 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.05 0.11 14 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.10 0.04 0.07 15 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.04 16 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 17 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.14 0.16 -0.33 18 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.10 -0.12 -0.05 19 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.10 0.10 0.16 20 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.11 0.03 -0.28 21 7 -0.00 -0.01 0.01 0.02 0.05 -0.06 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.01 -0.01 0.04 0.16 0.00 -0.00 -0.00 23 6 -0.01 0.01 -0.01 0.05 -0.08 0.12 -0.00 0.00 0.00 24 8 -0.01 0.01 0.00 0.07 -0.11 -0.09 -0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 0.02 0.03 -0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 27 7 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 30 7 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 31 1 -0.00 -0.01 -0.00 0.01 0.09 0.09 -0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.01 0.01 0.00 0.20 0.00 -0.00 -0.00 33 1 -0.01 -0.00 0.00 0.14 0.03 -0.05 -0.00 0.00 0.00 34 1 0.02 0.00 0.01 -0.15 -0.03 -0.07 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.03 -0.02 0.00 -0.00 -0.00 -0.00 36 1 0.00 0.00 0.00 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-0.00 0.00 0.00 55 30 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 56 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 57 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 58 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 59 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 60 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 61 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 62 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.02 63 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 65 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.12 0.04 -0.12 66 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.04 0.06 67 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 68 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.11 -0.17 0.18 69 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.06 -0.09 0.16 70 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.28 0.11 -0.06 71 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.09 72 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.25 0.21 -0.20 73 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.32 -0.02 -0.32 74 6 -0.00 -0.00 0.01 0.03 0.03 -0.12 -0.00 -0.00 0.00 75 8 -0.00 0.01 -0.01 0.01 -0.08 0.07 -0.00 0.00 -0.00 76 6 0.01 -0.01 0.00 -0.06 0.10 -0.03 0.00 -0.00 0.00 77 1 0.01 -0.01 -0.00 -0.10 0.08 0.06 0.00 -0.00 0.00 78 1 0.01 0.01 -0.01 -0.04 -0.05 0.12 0.00 0.00 -0.00 79 1 0.02 -0.03 0.00 -0.20 0.31 -0.02 0.00 -0.00 0.00 80 7 0.00 -0.00 0.00 -0.05 0.06 -0.04 0.00 0.00 0.00 81 1 0.02 0.01 0.03 -0.29 -0.19 -0.38 0.00 0.00 0.00 82 1 0.01 -0.03 -0.00 -0.17 0.53 0.06 0.00 -0.00 -0.00 83 6 0.09 0.06 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 84 8 -0.00 -0.03 0.07 0.00 -0.00 0.01 0.00 0.00 0.00 85 6 -0.04 0.02 -0.05 -0.01 0.00 -0.00 -0.00 0.00 -0.00 86 1 -0.20 0.02 -0.23 -0.02 0.01 -0.01 -0.00 0.00 -0.00 87 1 -0.08 -0.05 0.10 -0.01 0.01 0.01 -0.00 0.00 0.00 88 1 -0.09 -0.02 0.04 -0.02 0.01 -0.01 -0.00 0.00 -0.00 89 7 -0.00 -0.01 0.10 -0.00 -0.00 0.01 -0.00 0.00 -0.00 90 1 0.36 0.18 0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 91 1 -0.27 0.01 0.49 -0.01 -0.01 0.04 -0.00 0.00 -0.00 85 86 87 A A A Frequencies -- 595.7592 600.7777 602.0254 Red. masses -- 2.3849 2.1857 2.0207 Frc consts -- 0.4987 0.4648 0.4315 IR Inten -- 48.2400 30.8642 55.6496 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.02 -0.00 -0.05 -0.05 0.00 0.00 0.00 2 6 0.00 0.02 0.04 -0.01 -0.05 -0.11 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 -0.08 -0.03 0.04 0.00 0.00 -0.00 4 8 0.01 -0.02 0.00 -0.03 0.07 -0.00 0.00 -0.00 -0.00 5 6 -0.01 -0.01 0.02 0.01 0.03 -0.06 -0.00 -0.00 0.00 6 16 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 7 1 0.02 -0.01 0.03 -0.05 0.05 -0.11 0.00 -0.00 0.00 8 1 -0.00 -0.02 0.05 -0.01 0.06 -0.15 0.00 -0.00 0.00 9 1 0.02 -0.01 -0.05 -0.05 0.02 0.15 0.00 -0.00 -0.00 10 1 -0.02 -0.08 0.04 0.05 0.24 -0.13 -0.00 -0.01 0.00 11 7 -0.05 0.02 -0.14 -0.01 0.00 -0.04 -0.00 -0.00 0.00 12 6 0.09 -0.05 -0.01 0.03 -0.01 -0.01 -0.00 0.00 0.00 13 6 0.03 -0.01 0.09 0.01 0.02 0.02 0.00 0.00 -0.00 14 8 -0.07 0.01 0.05 -0.01 -0.00 0.01 0.00 0.00 -0.00 15 6 0.01 -0.02 0.01 -0.00 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0.00 0.00 -0.00 71 7 -0.01 -0.00 -0.06 -0.01 -0.00 -0.01 0.00 -0.00 0.00 72 1 -0.20 0.06 -0.16 0.02 0.09 0.01 0.00 -0.00 0.00 73 1 0.31 0.12 -0.16 -0.00 -0.05 -0.05 -0.00 0.00 0.00 74 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 76 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 77 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 78 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 79 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 80 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 81 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 82 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 83 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.10 0.00 84 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.03 0.01 85 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.02 86 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.09 0.04 0.14 87 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.04 0.10 -0.03 88 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.09 -0.20 89 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.04 90 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.16 -0.24 -0.06 91 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.27 0.24 -0.13 88 89 90 A A A Frequencies -- 605.3681 610.6637 615.6047 Red. masses -- 1.6404 3.0649 1.5086 Frc consts -- 0.3542 0.6734 0.3368 IR Inten -- 103.1361 48.1187 68.3244 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 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 16 -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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 16 16 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 17 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.02 0.00 -0.02 -0.00 0.00 0.01 -0.01 0.00 0.00 23 6 -0.04 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 24 8 0.00 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 25 6 0.03 -0.02 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 26 6 0.09 0.02 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 7 -0.16 -0.03 -0.07 0.00 0.00 0.00 -0.01 -0.00 -0.00 28 6 0.02 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.05 0.03 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 7 -0.04 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 -0.01 0.01 -0.05 -0.00 0.00 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0.02 -0.02 0.03 87 1 -0.00 -0.01 0.00 -0.15 -0.17 0.01 0.01 -0.02 0.00 88 1 0.00 -0.01 0.01 -0.05 -0.12 0.17 0.05 -0.03 0.09 89 7 0.00 0.00 -0.00 0.02 0.04 -0.06 -0.00 -0.02 0.03 90 1 -0.01 -0.00 0.00 -0.19 -0.08 -0.01 -0.33 0.29 0.09 91 1 0.01 0.00 -0.01 0.14 0.06 -0.31 0.44 -0.32 0.04 91 92 93 A A A Frequencies -- 617.5341 621.0517 629.7287 Red. masses -- 1.4600 3.1181 1.8637 Frc consts -- 0.3280 0.7086 0.4354 IR Inten -- 15.1610 7.1789 33.0577 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.03 0.00 0.09 2 6 -0.00 0.00 -0.00 -0.01 0.02 0.00 0.01 0.09 0.09 3 6 -0.00 0.00 0.00 -0.02 0.02 -0.00 -0.05 0.05 -0.04 4 8 0.00 0.00 0.00 0.00 -0.01 0.02 -0.00 -0.10 0.05 5 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.03 0.03 0.01 6 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.01 7 1 0.00 0.00 -0.00 0.04 0.03 -0.03 0.15 -0.01 0.08 8 1 -0.00 0.00 -0.00 -0.02 0.02 0.00 0.07 0.03 0.12 9 1 -0.00 0.00 -0.00 0.01 0.02 -0.02 0.08 0.04 -0.13 10 1 -0.00 -0.00 -0.00 -0.01 -0.03 0.01 0.00 -0.12 0.06 11 7 -0.00 0.00 0.00 -0.10 0.05 0.05 0.02 -0.00 -0.01 12 6 -0.00 0.00 0.00 -0.08 -0.07 0.07 0.02 0.01 -0.01 13 6 -0.00 -0.00 -0.00 -0.03 -0.15 -0.01 -0.00 0.01 0.00 14 8 -0.00 0.00 -0.00 -0.06 0.07 -0.01 0.00 -0.01 0.00 15 6 0.00 0.00 -0.00 -0.01 -0.01 0.03 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.04 -0.04 0.17 0.05 0.00 0.02 18 1 -0.00 -0.00 0.00 -0.11 -0.19 0.16 0.03 0.03 -0.02 19 1 -0.00 0.00 -0.00 0.04 -0.01 -0.00 -0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.03 -0.01 0.07 -0.00 0.00 -0.01 21 7 0.02 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 0.04 -0.01 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.06 -0.03 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 24 8 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.04 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 7 0.05 0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 28 6 -0.03 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 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-0.00 -0.00 0.00 -0.00 0.00 0.00 48 1 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 49 1 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 50 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 51 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 52 1 -0.04 0.01 0.05 -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 -0.01 0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 55 30 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 56 6 0.00 -0.00 0.00 0.01 -0.03 0.01 0.01 -0.01 -0.04 57 8 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.03 -0.05 -0.02 58 6 0.00 -0.00 0.00 0.03 -0.00 0.02 -0.03 0.01 -0.02 59 1 0.00 0.00 0.00 0.02 0.02 0.02 0.01 0.02 0.05 60 1 0.00 0.00 0.00 0.00 0.02 0.00 -0.10 0.01 -0.03 61 1 0.00 0.00 0.00 0.07 0.02 0.06 -0.05 0.02 0.01 62 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.02 -0.09 63 1 -0.00 -0.00 0.00 -0.12 -0.06 0.00 -0.46 -0.15 -0.03 64 1 0.00 0.00 -0.00 0.18 0.05 -0.08 0.69 0.21 -0.21 65 6 0.00 0.00 -0.00 0.05 0.08 -0.01 -0.02 -0.01 -0.02 66 8 -0.00 -0.00 0.00 -0.07 -0.14 0.02 0.01 0.02 0.01 67 6 0.00 0.00 -0.00 0.18 0.15 -0.11 -0.03 -0.02 0.01 68 1 0.00 0.00 -0.00 0.26 0.15 -0.17 -0.05 -0.04 0.05 69 1 0.00 0.00 -0.00 0.11 0.06 -0.09 -0.01 -0.02 0.03 70 1 0.00 0.00 -0.00 0.23 0.14 -0.16 0.00 -0.01 0.01 71 7 0.00 -0.00 0.00 0.08 -0.00 -0.02 -0.01 0.01 -0.00 72 1 -0.00 -0.00 -0.00 -0.30 -0.31 -0.27 -0.03 -0.03 -0.02 73 1 0.00 0.00 0.00 0.34 0.14 -0.08 0.02 0.07 0.02 74 6 0.02 0.06 0.10 -0.00 -0.00 -0.00 -0.00 0.00 0.00 75 8 -0.01 -0.05 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 76 6 -0.02 0.05 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 77 1 -0.10 0.18 -0.11 0.00 -0.00 0.00 0.00 0.00 -0.00 78 1 -0.05 0.02 -0.10 0.00 -0.00 0.00 0.00 0.00 -0.00 79 1 0.03 -0.14 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 80 7 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 81 1 -0.40 -0.30 0.18 0.00 0.00 -0.00 -0.00 0.00 -0.00 82 1 0.43 0.36 -0.23 -0.00 -0.00 0.00 -0.00 0.00 0.00 83 6 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 84 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 85 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 86 1 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 87 1 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 88 1 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 89 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 90 1 -0.04 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 91 1 0.05 -0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 638.5209 645.5424 646.7031 Red. masses -- 2.2894 2.6743 2.4235 Frc consts -- 0.5499 0.6566 0.5972 IR Inten -- 9.6447 31.7345 3.9603 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.05 0.00 0.00 0.00 -0.04 -0.07 -0.02 2 6 0.07 -0.05 -0.01 0.00 -0.00 -0.00 -0.08 0.02 -0.02 3 6 0.03 -0.08 0.02 0.00 -0.00 0.00 -0.02 0.07 -0.01 4 8 -0.03 0.06 -0.06 -0.00 0.00 -0.00 0.02 -0.03 0.06 5 6 0.03 0.03 -0.06 0.00 0.00 0.00 -0.06 -0.00 -0.02 6 16 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.03 -0.00 0.01 7 1 -0.19 -0.32 0.27 0.00 0.00 -0.00 -0.28 -0.44 0.23 8 1 0.19 -0.02 0.00 0.00 -0.00 -0.00 -0.12 0.02 -0.02 9 1 -0.04 0.02 0.12 0.00 -0.00 0.00 0.00 0.01 -0.09 10 1 0.03 0.19 -0.12 0.00 0.00 -0.00 -0.04 -0.08 0.02 11 7 -0.02 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 12 6 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 13 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 14 8 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 15 6 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 16 16 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.08 0.00 -0.06 -0.00 0.00 -0.00 0.06 -0.01 0.06 18 1 -0.03 -0.04 0.02 -0.00 -0.00 -0.00 0.01 0.02 -0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 21 7 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.00 0.00 0.00 22 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 24 8 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 27 7 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 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 1 0.00 -0.00 -0.00 -0.01 -0.01 -0.07 -0.00 0.00 0.00 32 1 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.02 0.00 -0.01 0.00 -0.00 0.00 35 1 -0.00 -0.00 -0.00 0.03 0.00 0.01 -0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 38 7 -0.00 -0.00 -0.00 0.16 0.04 0.04 0.00 0.00 0.00 39 6 -0.00 0.00 -0.00 0.05 -0.06 0.10 0.00 -0.00 0.00 40 6 0.00 0.00 0.00 -0.05 -0.00 -0.04 -0.00 0.00 -0.00 41 8 0.00 -0.00 0.00 -0.03 -0.01 -0.05 -0.00 -0.00 -0.00 42 6 -0.00 -0.00 -0.00 -0.04 -0.00 0.08 -0.00 -0.00 0.00 43 6 0.00 -0.00 -0.00 -0.03 0.01 0.04 -0.00 -0.00 0.00 44 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 45 6 -0.00 -0.00 0.00 0.03 -0.01 -0.06 0.00 -0.00 -0.00 46 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 47 7 0.00 0.00 -0.00 -0.03 0.00 0.03 0.00 0.00 0.00 48 1 0.00 0.00 -0.00 0.02 -0.15 0.16 0.00 -0.00 0.00 49 1 -0.00 0.00 -0.00 0.08 -0.03 0.19 0.00 -0.00 0.00 50 1 -0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 51 1 -0.00 -0.00 -0.00 -0.13 0.03 0.11 -0.00 -0.00 0.00 52 1 0.00 -0.00 -0.00 0.17 -0.02 -0.23 0.00 -0.00 -0.00 53 1 -0.00 0.00 0.00 0.05 -0.01 -0.09 -0.00 -0.00 0.00 54 1 -0.00 0.00 0.00 0.04 -0.00 -0.04 -0.00 0.00 0.00 55 30 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 56 6 0.04 0.16 -0.09 -0.00 -0.00 0.00 0.14 0.13 -0.11 57 8 0.02 -0.07 0.07 0.00 0.00 0.00 -0.11 -0.04 0.03 58 6 -0.09 0.02 -0.08 -0.00 0.00 -0.00 0.13 0.00 0.07 59 1 0.04 -0.09 0.10 -0.00 0.00 -0.00 0.33 -0.08 0.37 60 1 -0.09 -0.12 0.04 -0.00 0.00 -0.00 0.00 -0.11 0.17 61 1 -0.39 -0.07 -0.25 -0.00 0.00 -0.00 -0.18 -0.07 -0.03 62 7 -0.01 -0.03 0.08 -0.00 -0.00 0.00 0.00 0.02 -0.07 63 1 -0.26 0.08 -0.00 -0.00 0.00 0.00 0.18 -0.10 0.01 64 1 0.33 0.06 0.29 0.01 0.00 0.01 -0.23 -0.05 -0.26 65 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.02 0.00 -0.02 66 8 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 67 6 0.03 0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 68 1 0.06 0.05 -0.06 0.00 0.00 -0.00 -0.03 -0.03 0.03 69 1 0.01 0.02 -0.04 0.00 0.00 -0.00 0.00 -0.01 0.02 70 1 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.02 0.01 0.00 71 7 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 72 1 0.05 0.08 0.03 0.00 0.00 0.00 -0.04 -0.06 -0.02 73 1 -0.04 -0.10 -0.04 -0.00 -0.00 -0.00 0.02 0.06 0.02 74 6 0.00 0.00 0.00 0.01 0.01 0.04 -0.00 -0.00 -0.00 75 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 76 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 77 1 -0.00 0.00 -0.00 -0.02 0.04 -0.03 0.00 -0.00 0.00 78 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.03 0.00 -0.00 0.00 79 1 0.00 -0.00 -0.00 0.02 -0.07 -0.00 -0.00 0.00 0.00 80 7 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 81 1 0.00 0.00 -0.00 0.03 0.03 -0.03 -0.00 -0.00 0.00 82 1 -0.00 0.00 0.00 -0.05 -0.01 0.03 0.00 0.00 -0.00 83 6 0.00 0.00 0.00 -0.08 -0.11 -0.04 -0.00 -0.00 -0.00 84 8 -0.00 -0.00 -0.00 0.01 0.07 0.09 0.00 0.00 0.00 85 6 0.00 0.00 0.00 -0.06 0.00 -0.17 -0.00 0.00 -0.00 86 1 -0.00 -0.00 -0.00 0.05 0.06 0.01 0.00 0.00 -0.00 87 1 -0.00 -0.00 0.00 -0.00 0.12 -0.17 -0.00 0.00 -0.00 88 1 0.00 -0.00 0.00 -0.11 0.10 -0.38 -0.00 0.00 -0.00 89 7 0.00 0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 90 1 0.01 -0.01 -0.00 -0.30 0.32 0.05 -0.00 0.00 0.00 91 1 -0.01 0.01 -0.00 0.39 -0.25 0.04 0.00 -0.00 0.00 97 98 99 A A A Frequencies -- 648.6646 666.9519 674.6979 Red. masses -- 2.0493 3.3758 2.9107 Frc consts -- 0.5080 0.8847 0.7807 IR Inten -- 18.0763 32.8641 34.3485 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 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 16 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 11 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.02 18 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 19 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 21 7 -0.00 -0.02 -0.08 -0.12 0.06 -0.08 -0.01 0.01 -0.01 22 6 -0.01 -0.02 0.03 -0.09 0.10 0.04 -0.01 0.01 0.00 23 6 0.06 0.01 0.04 0.09 0.00 -0.00 0.01 0.00 -0.00 24 8 0.03 -0.03 -0.03 0.04 -0.05 0.04 0.00 -0.00 0.01 25 6 -0.06 0.00 0.00 0.04 -0.04 0.03 -0.00 0.00 0.00 26 6 -0.03 -0.00 -0.02 0.20 0.03 0.08 0.00 0.00 0.00 27 7 0.01 -0.01 -0.00 -0.05 -0.00 -0.04 -0.00 -0.00 -0.00 28 6 0.05 0.01 0.01 -0.17 -0.02 -0.07 -0.01 -0.00 -0.00 29 6 0.00 -0.01 0.00 -0.03 0.01 -0.01 -0.00 -0.00 -0.00 30 7 -0.03 -0.01 -0.01 0.11 0.06 0.05 0.01 0.00 0.00 31 1 -0.01 -0.10 -0.40 -0.10 0.13 -0.22 -0.01 0.01 -0.01 32 1 -0.03 -0.11 0.05 -0.15 0.11 -0.01 -0.01 0.01 -0.00 33 1 0.02 0.00 -0.05 0.14 -0.20 -0.05 0.01 -0.00 -0.00 34 1 -0.13 0.01 -0.05 -0.13 -0.10 -0.08 -0.01 0.00 -0.00 35 1 0.22 0.03 0.08 -0.42 -0.09 -0.18 0.01 -0.00 0.00 36 1 0.09 0.03 0.02 -0.43 -0.07 -0.18 -0.01 -0.00 -0.00 37 1 0.03 -0.00 0.02 -0.08 -0.02 -0.01 -0.01 -0.00 -0.00 38 7 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.06 0.01 -0.04 39 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.01 -0.07 40 6 0.01 0.00 0.00 -0.00 0.00 0.00 0.07 -0.03 0.00 41 8 0.00 0.00 0.01 0.00 -0.00 0.00 -0.03 0.03 0.03 42 6 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.07 0.11 0.02 43 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.11 0.06 0.18 44 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.07 45 6 -0.00 0.00 0.01 -0.00 0.01 0.01 0.10 -0.06 -0.13 46 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.05 -0.06 47 7 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.11 -0.04 0.10 48 1 -0.01 0.01 -0.02 0.00 0.00 -0.00 -0.13 -0.11 -0.04 49 1 -0.01 0.00 -0.02 -0.00 0.00 0.00 -0.02 -0.05 -0.15 50 1 0.00 -0.00 0.01 -0.01 -0.01 0.00 0.14 0.17 0.01 51 1 0.02 -0.01 -0.01 -0.00 -0.01 -0.00 0.18 0.21 -0.01 52 1 -0.02 0.00 0.02 -0.01 0.00 0.02 0.10 -0.09 -0.22 53 1 -0.01 0.00 0.01 -0.03 0.01 0.03 0.27 -0.13 -0.42 54 1 -0.00 0.00 0.00 -0.01 0.00 0.01 0.06 -0.05 -0.09 55 30 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 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 58 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 59 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 60 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 61 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 62 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 63 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 64 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 65 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 67 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 68 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 69 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 70 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 71 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 72 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.03 0.01 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 74 6 0.03 0.08 0.20 0.02 -0.01 0.07 0.00 -0.00 0.00 75 8 -0.01 -0.05 -0.08 0.03 0.06 -0.06 0.00 0.01 -0.00 76 6 -0.01 0.04 0.01 0.04 -0.13 0.05 0.00 -0.01 0.00 77 1 -0.15 0.28 -0.20 -0.00 -0.05 -0.03 0.00 -0.01 0.00 78 1 -0.07 0.02 -0.18 0.02 -0.14 -0.02 0.00 -0.01 0.00 79 1 0.10 -0.34 -0.02 0.08 -0.26 0.04 0.01 -0.02 0.00 80 7 -0.01 0.03 0.03 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 81 1 0.25 0.20 -0.22 -0.04 -0.07 -0.13 -0.01 -0.01 -0.01 82 1 -0.34 -0.09 0.22 -0.05 0.11 0.02 0.00 0.02 -0.00 83 6 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.03 0.01 84 8 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 85 6 0.01 0.00 0.02 -0.00 0.00 0.00 0.03 -0.00 0.09 86 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.04 87 1 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.02 -0.03 0.09 88 1 0.01 -0.01 0.05 0.00 -0.00 0.00 0.04 -0.03 0.14 89 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 0.02 90 1 0.04 -0.04 -0.01 0.03 -0.02 -0.01 -0.34 0.12 0.08 91 1 -0.05 0.03 -0.00 -0.03 0.02 0.01 0.30 -0.16 -0.10 100 101 102 A A A Frequencies -- 678.3105 679.2491 680.6671 Red. masses -- 1.4750 3.3142 1.9746 Frc consts -- 0.3998 0.9009 0.5390 IR Inten -- 21.7100 6.0401 6.4365 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.02 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 4 8 0.01 -0.04 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 6 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.03 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 9 1 0.03 -0.01 -0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 0.01 -0.05 0.03 0.00 -0.00 0.00 0.00 0.00 0.00 11 7 -0.04 -0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.03 -0.05 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 0.06 0.06 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 8 -0.02 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.02 -0.04 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 16 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 -0.29 0.04 -0.28 -0.02 0.00 -0.02 0.00 0.00 0.00 18 1 -0.09 -0.12 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 19 1 -0.07 0.01 0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 -0.04 0.00 -0.12 -0.00 0.00 -0.01 -0.00 -0.00 0.00 21 7 -0.00 0.00 -0.00 0.10 -0.06 0.05 0.00 -0.00 0.00 22 6 -0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.00 0.00 23 6 0.00 0.00 -0.00 -0.10 -0.04 0.01 -0.00 -0.00 0.00 24 8 0.00 -0.00 0.00 -0.01 0.06 -0.03 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 0.01 -0.14 0.02 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 0.13 -0.02 0.04 0.00 -0.00 0.00 27 7 0.00 -0.00 0.00 -0.02 0.03 -0.03 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.13 0.01 -0.03 -0.01 -0.00 -0.00 29 6 0.00 -0.00 0.00 -0.10 0.02 -0.04 -0.01 -0.00 -0.00 30 7 -0.01 -0.00 -0.00 0.13 0.10 0.05 0.01 0.00 0.01 31 1 -0.00 0.00 -0.00 0.09 -0.11 0.05 0.00 -0.00 0.00 32 1 -0.00 0.01 -0.00 0.04 -0.17 0.05 0.00 -0.00 0.00 33 1 0.00 0.01 -0.00 -0.01 -0.21 0.02 -0.00 -0.00 0.00 34 1 -0.00 0.01 -0.00 0.02 -0.16 0.03 0.00 -0.00 0.00 35 1 -0.01 -0.01 -0.00 0.16 0.12 0.05 0.04 0.01 0.02 36 1 0.01 0.00 0.01 -0.40 -0.02 -0.15 -0.02 -0.00 -0.01 37 1 0.01 0.00 0.00 -0.22 -0.02 -0.07 -0.03 -0.01 -0.01 38 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 39 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 40 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 41 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 42 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.04 -0.02 43 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.03 -0.02 -0.05 44 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.06 45 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 0.01 -0.04 46 6 0.00 0.00 0.00 -0.01 -0.00 0.01 0.11 -0.01 -0.14 47 7 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.10 0.03 0.15 48 1 0.00 0.00 0.00 0.00 0.01 -0.00 0.06 0.08 0.00 49 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.04 50 1 -0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.03 -0.05 -0.00 51 1 -0.01 -0.01 -0.00 0.00 0.02 0.00 -0.04 -0.07 -0.01 52 1 -0.01 0.00 0.01 0.04 -0.01 -0.05 -0.46 0.10 0.64 53 1 -0.01 0.00 0.01 -0.01 -0.01 -0.00 0.13 0.00 -0.15 54 1 0.00 0.00 -0.00 -0.02 0.00 0.02 0.26 -0.03 -0.37 55 30 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 56 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 57 8 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 58 6 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 59 1 0.02 0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 60 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 61 1 0.02 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 62 7 -0.00 0.02 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 63 1 0.04 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 64 1 -0.03 0.00 -0.11 -0.00 0.00 -0.01 0.00 -0.00 0.00 65 6 0.04 -0.00 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 66 8 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 67 6 0.05 0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 68 1 0.09 0.09 -0.08 0.01 0.01 -0.01 0.00 -0.00 -0.00 69 1 0.03 0.05 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 70 1 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 71 7 0.01 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 72 1 0.37 0.55 0.24 0.03 0.04 0.02 -0.00 -0.00 -0.00 73 1 -0.20 -0.36 -0.15 -0.01 -0.03 -0.01 0.00 0.00 0.00 74 6 -0.00 -0.00 0.00 0.02 0.04 -0.01 0.00 0.00 0.00 75 8 0.00 0.00 -0.00 -0.00 -0.08 0.03 -0.00 -0.00 0.00 76 6 0.00 -0.01 0.00 -0.05 0.17 -0.06 -0.00 0.00 -0.00 77 1 0.00 -0.01 0.00 -0.10 0.21 -0.05 -0.00 0.01 -0.00 78 1 0.00 -0.00 0.00 -0.06 0.12 -0.04 -0.00 0.00 -0.00 79 1 0.00 -0.01 0.00 -0.08 0.19 -0.06 -0.00 0.00 -0.00 80 7 -0.00 -0.00 0.00 0.02 0.02 -0.00 0.00 0.00 -0.00 81 1 -0.01 -0.01 -0.00 0.29 0.24 0.01 0.01 0.01 -0.00 82 1 0.00 0.01 -0.00 -0.15 -0.31 0.08 -0.00 -0.01 0.00 83 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 84 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 85 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.02 86 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 87 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 88 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.03 89 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 90 1 0.01 -0.00 -0.00 -0.02 0.01 0.01 0.09 -0.04 -0.02 91 1 -0.01 0.01 0.00 0.02 -0.01 -0.00 -0.08 0.05 0.02 103 104 105 A A A Frequencies -- 683.8149 716.5936 724.0444 Red. masses -- 2.0419 2.5880 1.3863 Frc consts -- 0.5626 0.7830 0.4282 IR Inten -- 9.9130 22.1540 66.2712 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 -0.00 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 6 16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 7 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 8 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.00 -0.01 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.05 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.05 -0.02 11 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.01 0.02 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.04 0.01 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.04 0.08 0.02 14 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.06 -0.01 16 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 17 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.49 -0.15 0.73 18 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 -0.07 -0.03 19 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.09 0.01 0.11 20 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 0.02 -0.13 21 7 -0.02 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 0.01 0.04 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 0.03 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 24 8 -0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 -0.02 0.07 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.10 -0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 27 7 0.06 -0.00 0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 29 6 -0.14 -0.07 -0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 30 7 0.15 0.01 0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 31 1 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.02 0.07 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.00 33 1 -0.04 0.14 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 34 1 0.03 0.08 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 35 1 0.72 0.15 0.30 -0.00 -0.00 -0.00 0.00 -0.00 0.00 36 1 -0.09 -0.08 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 37 1 -0.38 -0.12 -0.17 -0.00 -0.00 0.00 -0.00 0.00 -0.00 38 7 -0.00 0.00 -0.00 -0.02 0.03 -0.02 -0.00 0.00 -0.00 39 6 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 40 6 -0.00 0.00 0.00 0.20 -0.11 -0.04 0.00 -0.00 -0.00 41 8 0.00 -0.00 -0.00 -0.07 0.04 0.01 -0.00 0.00 -0.00 42 6 -0.00 -0.00 -0.00 -0.02 0.12 0.07 -0.00 0.00 0.00 43 6 0.00 -0.00 -0.00 0.14 0.01 -0.15 0.00 0.00 -0.00 44 7 0.00 -0.00 -0.00 -0.05 -0.02 0.04 -0.00 -0.00 0.00 45 6 -0.00 0.00 0.00 -0.02 -0.02 0.05 -0.00 0.00 0.00 46 6 -0.01 0.00 0.01 -0.02 -0.03 -0.02 -0.00 -0.00 0.00 47 7 0.01 -0.00 -0.01 0.00 -0.03 -0.02 0.00 -0.00 -0.00 48 1 -0.01 -0.01 0.00 -0.19 -0.26 0.01 0.00 0.00 -0.00 49 1 -0.00 0.00 0.00 -0.24 -0.17 0.03 -0.00 -0.00 0.00 50 1 -0.00 -0.00 0.00 -0.06 0.10 0.22 -0.00 0.00 0.00 51 1 -0.00 -0.00 -0.00 0.04 -0.05 0.04 0.00 -0.00 0.00 52 1 0.02 -0.00 -0.02 -0.20 -0.04 0.22 -0.00 -0.00 0.00 53 1 -0.01 0.00 0.02 -0.23 -0.00 0.31 -0.00 0.00 0.00 54 1 -0.02 0.00 0.02 0.07 -0.05 -0.13 -0.00 0.00 0.00 55 30 -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 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 58 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 59 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 60 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 61 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 62 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 63 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.01 -0.00 64 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 65 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.01 -0.08 66 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.02 0.04 67 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.03 68 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.05 0.08 69 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 0.03 0.03 70 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.14 0.09 -0.04 71 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.02 72 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.15 0.15 0.10 73 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.10 -0.06 -0.00 74 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 75 8 -0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 76 6 0.02 -0.05 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 77 1 0.04 -0.07 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 78 1 0.02 -0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 79 1 0.03 -0.05 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 80 7 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 81 1 -0.10 -0.08 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 82 1 0.05 0.11 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 83 6 0.00 0.00 -0.00 0.03 0.01 -0.01 -0.00 -0.00 0.00 84 8 -0.00 -0.00 0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 85 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 86 1 -0.00 0.00 -0.00 -0.03 0.01 -0.04 0.00 0.00 0.00 87 1 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.00 0.00 -0.00 88 1 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 89 7 0.00 0.00 -0.00 -0.04 0.04 0.01 -0.00 -0.00 0.00 90 1 0.01 -0.00 -0.00 -0.40 0.21 0.08 -0.00 0.00 0.00 91 1 -0.01 0.00 0.00 0.31 -0.16 -0.08 0.00 -0.00 0.00 106 107 108 A A A Frequencies -- 744.9335 746.4724 749.0638 Red. masses -- 4.3598 3.5114 4.3621 Frc consts -- 1.4254 1.1528 1.4420 IR Inten -- 62.4374 8.6989 11.6316 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.08 0.01 2 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.05 -0.05 -0.10 3 6 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.15 0.05 0.02 4 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.03 0.06 5 6 0.02 -0.01 0.01 -0.00 0.00 -0.00 0.34 -0.08 0.23 6 16 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.11 0.02 -0.09 7 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.07 0.01 8 1 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.05 -0.02 -0.11 9 1 0.02 -0.01 0.03 -0.00 0.00 -0.01 0.25 -0.08 0.49 10 1 0.03 0.02 0.00 -0.00 -0.00 -0.00 0.35 0.29 0.10 11 7 -0.09 0.02 0.00 0.01 -0.00 0.00 0.02 0.00 -0.02 12 6 -0.04 0.09 0.05 0.00 -0.01 -0.00 0.01 0.00 -0.01 13 6 0.04 -0.04 0.06 -0.00 0.00 -0.01 -0.04 -0.05 -0.02 14 8 -0.05 0.03 0.03 0.00 -0.00 -0.00 0.01 0.01 0.00 15 6 0.23 0.29 -0.21 -0.02 -0.03 0.02 -0.02 -0.00 0.03 16 16 -0.09 -0.10 0.05 0.01 0.01 -0.00 0.01 0.00 -0.01 17 1 0.11 -0.12 0.33 -0.01 0.01 -0.03 -0.04 0.04 -0.11 18 1 -0.07 0.02 0.09 0.01 -0.00 -0.01 0.04 0.03 0.01 19 1 0.31 0.24 -0.32 -0.03 -0.02 0.03 0.02 -0.03 -0.02 20 1 0.33 0.20 0.02 -0.03 -0.02 -0.00 -0.01 -0.04 0.07 21 7 0.00 -0.00 -0.00 0.01 -0.01 -0.03 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.01 0.03 -0.04 -0.00 0.00 0.00 23 6 -0.02 -0.02 0.01 -0.21 -0.19 0.11 0.00 0.00 -0.00 24 8 0.01 0.00 -0.00 0.07 0.05 -0.03 -0.00 -0.00 0.00 25 6 0.00 0.02 -0.01 -0.00 0.23 -0.05 0.00 -0.00 0.00 26 6 0.01 0.01 0.00 0.08 0.11 0.04 -0.00 -0.00 -0.00 27 7 -0.00 -0.01 0.00 -0.04 -0.05 0.04 0.00 0.00 -0.00 28 6 -0.00 -0.00 -0.00 0.00 -0.04 -0.04 -0.00 0.00 0.00 29 6 0.00 -0.01 0.00 0.02 -0.07 0.01 0.00 0.00 -0.00 30 7 0.00 -0.01 0.00 0.03 -0.08 0.01 0.00 0.00 -0.00 31 1 0.00 -0.00 -0.00 0.01 -0.03 -0.03 -0.00 0.00 -0.00 32 1 0.01 0.01 0.01 0.15 0.05 0.07 -0.00 0.00 0.00 33 1 -0.02 0.02 0.01 -0.18 0.24 0.05 0.00 -0.00 0.00 34 1 0.02 0.03 0.01 0.20 0.30 0.09 0.00 -0.00 -0.00 35 1 -0.01 -0.02 -0.00 -0.13 -0.15 -0.02 0.00 0.00 0.00 36 1 -0.01 -0.01 -0.01 -0.14 -0.17 -0.08 0.00 0.00 0.00 37 1 0.01 -0.00 -0.00 0.09 -0.03 -0.00 -0.00 -0.00 -0.00 38 7 0.00 -0.01 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 39 6 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 40 6 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 41 8 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 42 6 0.01 0.01 0.00 0.02 0.03 0.00 0.01 0.01 0.00 43 6 0.01 0.00 -0.00 0.01 0.01 -0.01 0.01 0.00 -0.00 44 7 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 45 6 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 46 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 47 7 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 48 1 0.06 0.09 -0.01 0.22 0.34 -0.05 0.03 0.05 -0.01 49 1 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 50 1 0.01 0.01 0.00 0.02 0.03 0.02 0.01 0.01 0.00 51 1 0.01 0.01 -0.00 0.04 0.02 -0.01 0.01 0.01 0.00 52 1 -0.01 -0.01 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.00 53 1 0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.00 0.01 54 1 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 55 30 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 56 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.00 57 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.03 58 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 59 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.01 60 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 0.01 61 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.02 -0.06 62 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.03 63 1 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.20 -0.09 0.05 64 1 -0.01 -0.00 -0.02 0.00 0.00 0.00 -0.13 -0.01 -0.25 65 6 0.01 -0.03 -0.04 -0.00 0.00 0.00 0.00 0.00 0.01 66 8 0.04 -0.04 -0.03 -0.00 0.00 0.00 -0.01 0.01 -0.00 67 6 -0.03 -0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 68 1 -0.12 -0.04 0.09 0.01 0.00 -0.01 0.02 0.00 -0.02 69 1 0.03 0.06 0.00 -0.00 -0.01 -0.00 -0.02 -0.02 0.00 70 1 -0.06 -0.01 0.06 0.01 0.00 -0.01 -0.01 -0.01 -0.00 71 7 0.07 -0.05 -0.03 -0.01 0.00 0.00 0.01 0.01 0.01 72 1 0.12 0.20 0.03 -0.01 -0.02 -0.00 -0.04 -0.02 -0.02 73 1 0.13 -0.17 -0.15 -0.01 0.02 0.01 0.01 -0.00 -0.01 74 6 -0.00 -0.00 0.00 -0.03 -0.00 0.01 0.00 0.00 -0.00 75 8 -0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.00 76 6 0.00 -0.00 0.00 0.01 -0.04 0.02 -0.00 0.00 0.00 77 1 0.00 -0.01 0.00 0.05 -0.07 0.01 -0.00 0.00 -0.00 78 1 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 79 1 0.00 -0.01 0.00 0.05 -0.07 0.02 -0.00 0.00 -0.00 80 7 0.00 0.00 -0.00 0.04 0.03 -0.03 -0.00 -0.00 0.00 81 1 0.03 0.02 -0.01 0.30 0.21 -0.15 -0.00 -0.00 0.00 82 1 -0.02 -0.02 0.01 -0.15 -0.15 0.08 0.00 0.00 -0.00 83 6 -0.01 -0.00 0.00 -0.02 -0.02 0.00 -0.00 -0.00 0.00 84 8 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 85 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 86 1 0.01 -0.00 0.01 0.03 -0.00 0.04 0.00 -0.00 0.01 87 1 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.00 88 1 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.00 89 7 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.00 90 1 -0.00 0.01 0.00 -0.06 0.05 0.02 -0.00 0.01 0.00 91 1 0.00 -0.02 0.02 0.04 -0.05 0.02 0.00 -0.01 0.01 109 110 111 A A A Frequencies -- 752.3736 760.0393 762.2720 Red. masses -- 1.4756 2.6726 2.9309 Frc consts -- 0.4921 0.9096 1.0034 IR Inten -- 107.7058 15.7819 9.0175 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.01 -0.00 -0.00 -0.01 -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 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 6 16 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 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 -0.01 0.00 -0.02 0.00 -0.00 0.01 -0.00 -0.00 0.00 10 1 -0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 11 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 -0.00 20 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 21 7 -0.01 0.01 -0.00 -0.03 0.02 -0.01 0.11 -0.08 0.04 22 6 -0.00 0.00 0.01 -0.01 0.01 0.00 0.03 -0.04 0.04 23 6 0.02 0.02 -0.01 -0.02 -0.03 0.02 0.12 0.14 -0.10 24 8 -0.01 -0.02 0.00 0.01 -0.00 -0.00 -0.07 -0.02 0.01 25 6 0.02 -0.05 0.01 0.04 -0.04 -0.00 -0.14 0.16 0.04 26 6 -0.03 -0.03 -0.01 -0.03 -0.03 -0.01 0.10 0.10 0.04 27 7 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.02 -0.06 -0.00 28 6 -0.00 0.01 0.01 -0.01 0.00 0.01 0.02 -0.01 -0.06 29 6 -0.00 0.02 -0.00 -0.00 0.02 -0.00 0.00 -0.07 0.01 30 7 -0.01 0.02 -0.00 -0.01 0.01 -0.00 0.02 -0.04 0.01 31 1 -0.01 0.02 -0.00 -0.02 0.03 -0.01 0.10 -0.15 0.04 32 1 -0.01 0.02 -0.00 0.03 0.07 0.01 -0.17 -0.31 -0.02 33 1 0.04 -0.05 0.00 -0.01 -0.02 0.03 0.18 0.09 -0.15 34 1 -0.01 -0.07 -0.00 0.07 -0.05 0.03 -0.36 0.21 -0.17 35 1 0.03 0.04 0.01 0.02 0.04 0.01 -0.04 -0.16 -0.04 36 1 0.06 0.04 0.03 0.08 0.03 0.04 -0.25 -0.11 -0.16 37 1 -0.03 0.01 -0.01 -0.03 0.01 -0.01 0.11 -0.04 0.05 38 7 0.00 -0.06 0.01 -0.01 -0.01 -0.02 -0.00 -0.01 -0.00 39 6 0.01 0.04 -0.01 -0.03 -0.05 -0.02 -0.01 -0.01 -0.01 40 6 -0.03 -0.02 -0.00 0.20 -0.01 0.00 0.04 -0.01 0.00 41 8 0.00 0.01 -0.01 -0.05 -0.00 0.06 -0.01 0.00 0.01 42 6 0.05 0.08 0.01 -0.12 -0.16 -0.04 -0.02 -0.03 -0.01 43 6 0.04 0.03 -0.02 -0.07 -0.07 0.03 -0.01 -0.01 0.01 44 7 -0.03 -0.01 -0.01 0.06 0.01 0.02 0.01 0.00 0.00 45 6 -0.01 -0.02 0.03 -0.02 0.05 -0.01 -0.00 0.01 -0.00 46 6 -0.02 -0.03 -0.01 0.04 0.05 0.02 0.01 0.01 0.00 47 7 -0.01 -0.03 -0.02 0.03 0.06 0.02 0.01 0.01 0.00 48 1 0.49 0.76 -0.12 0.29 0.48 -0.11 0.17 0.27 -0.05 49 1 0.00 0.04 -0.01 -0.11 -0.12 -0.11 -0.02 -0.02 -0.03 50 1 0.06 0.09 0.04 -0.16 -0.20 -0.01 -0.03 -0.03 -0.00 51 1 0.10 0.06 -0.01 -0.15 -0.20 -0.03 -0.02 -0.03 -0.01 52 1 -0.05 -0.04 0.00 0.13 0.07 -0.05 0.02 0.01 -0.01 53 1 -0.01 -0.04 0.00 0.14 0.09 -0.12 0.02 0.01 -0.02 54 1 0.01 -0.03 -0.01 -0.05 0.06 0.06 -0.01 0.01 0.01 55 30 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 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 58 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 60 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 61 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 62 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 63 1 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 64 1 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 65 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 66 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 67 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 68 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 69 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 70 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 71 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 72 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 73 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 74 6 0.01 0.00 -0.00 0.01 0.00 0.00 -0.03 -0.01 0.01 75 8 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.04 -0.02 0.01 76 6 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.05 -0.02 77 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.05 -0.01 -0.01 78 1 -0.00 -0.02 0.00 0.00 -0.03 0.01 -0.02 0.15 -0.04 79 1 -0.01 0.01 -0.00 -0.01 -0.01 0.00 0.03 0.04 -0.01 80 7 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.03 -0.03 0.00 81 1 -0.04 -0.03 0.01 0.03 0.02 -0.04 -0.18 -0.12 0.16 82 1 0.01 0.02 -0.01 -0.02 -0.00 0.01 0.14 0.02 -0.10 83 6 -0.04 -0.04 0.01 -0.03 -0.03 0.00 -0.02 -0.01 0.00 84 8 0.01 0.03 -0.00 0.01 0.02 -0.01 0.00 0.01 -0.00 85 6 -0.01 -0.01 0.01 0.00 -0.01 0.03 0.00 -0.00 0.01 86 1 0.06 -0.00 0.09 0.04 0.00 0.09 0.02 -0.00 0.04 87 1 0.01 0.01 -0.04 0.02 0.01 0.02 0.01 0.01 -0.00 88 1 0.01 0.02 -0.05 0.00 0.02 -0.02 0.00 0.01 -0.01 89 7 -0.02 -0.05 0.02 0.01 0.10 -0.05 -0.00 0.02 -0.01 90 1 -0.10 0.11 0.03 -0.31 0.08 0.03 -0.09 0.04 0.01 91 1 0.05 -0.12 0.07 0.19 0.09 -0.31 0.05 0.00 -0.06 112 113 114 A A A Frequencies -- 766.8249 781.7319 801.3156 Red. masses -- 4.2519 2.0836 2.5181 Frc consts -- 1.4731 0.7502 0.9526 IR Inten -- 23.5559 23.6996 3.8286 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 -0.06 -0.12 0.00 0.00 0.01 -0.05 -0.01 -0.01 2 6 -0.01 -0.01 -0.04 0.01 -0.01 -0.00 -0.08 0.12 0.05 3 6 0.42 0.09 0.01 -0.06 -0.01 0.00 -0.07 -0.13 -0.01 4 8 -0.12 -0.01 0.00 0.02 0.01 0.00 0.03 -0.02 -0.09 5 6 0.05 -0.03 0.17 0.02 -0.00 -0.01 0.11 0.17 0.05 6 16 -0.03 0.00 -0.04 -0.00 0.00 0.00 -0.02 -0.01 -0.03 7 1 -0.17 -0.03 -0.13 0.00 -0.01 0.02 -0.04 -0.05 0.01 8 1 -0.24 -0.11 -0.06 0.03 0.01 -0.00 -0.23 0.09 0.03 9 1 0.15 -0.02 -0.19 -0.01 -0.00 0.08 0.27 0.19 -0.49 10 1 0.14 -0.30 0.29 -0.01 0.06 -0.03 0.22 -0.30 0.25 11 7 -0.02 -0.00 0.02 -0.05 -0.01 0.07 0.01 0.00 0.01 12 6 0.00 -0.01 0.01 0.00 -0.01 0.03 -0.02 0.02 -0.01 13 6 0.03 0.06 0.01 0.12 0.20 0.03 0.03 0.02 0.02 14 8 -0.00 -0.02 -0.01 -0.01 -0.07 -0.05 -0.02 -0.00 0.01 15 6 0.02 -0.01 -0.02 0.07 -0.02 -0.05 -0.03 -0.01 -0.02 16 16 -0.00 0.00 0.00 -0.02 -0.00 0.01 0.01 0.00 -0.00 17 1 0.01 -0.02 0.07 -0.29 0.00 -0.21 0.01 -0.01 0.02 18 1 -0.04 -0.05 -0.02 -0.15 -0.15 -0.06 -0.00 0.04 -0.00 19 1 -0.04 0.03 0.07 -0.10 0.10 0.20 0.01 -0.04 -0.09 20 1 -0.00 0.04 -0.10 -0.02 0.12 -0.31 -0.01 -0.05 0.06 21 7 -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 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 27 7 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 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 30 7 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 40 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 41 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 43 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 44 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 47 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 49 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 50 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 51 1 -0.01 -0.01 -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 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 54 1 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 55 30 -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 -0.01 0.00 -0.02 57 8 -0.03 0.05 0.05 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 58 6 0.01 0.00 0.01 -0.00 0.00 -0.00 0.06 -0.01 0.04 59 1 -0.03 -0.05 -0.07 0.00 0.00 0.01 0.07 -0.01 0.05 60 1 0.13 -0.04 0.06 -0.01 0.00 -0.01 0.07 -0.01 0.05 61 1 -0.03 -0.04 -0.08 -0.00 0.00 0.00 0.05 -0.01 0.04 62 7 -0.08 -0.03 0.01 0.01 0.01 -0.00 0.03 -0.07 0.08 63 1 -0.43 -0.10 0.03 0.05 0.00 0.00 0.04 0.19 -0.07 64 1 0.28 0.06 0.03 -0.04 -0.01 -0.02 -0.04 -0.07 0.40 65 6 0.00 -0.01 -0.01 0.02 -0.02 0.00 -0.00 0.00 -0.00 66 8 0.00 -0.01 -0.00 0.01 -0.02 -0.02 0.00 -0.00 0.00 67 6 0.01 0.00 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 68 1 -0.01 0.00 0.01 -0.02 0.03 0.00 -0.01 -0.01 0.01 69 1 0.02 0.02 -0.01 0.05 0.07 -0.03 -0.01 -0.01 0.00 70 1 0.00 0.01 0.00 -0.05 -0.00 0.03 -0.00 -0.00 0.00 71 7 -0.02 -0.00 -0.00 -0.05 -0.02 0.01 0.02 -0.02 0.00 72 1 -0.05 -0.10 -0.03 -0.34 -0.54 -0.21 -0.03 -0.04 -0.03 73 1 0.00 0.05 0.03 0.08 0.26 0.13 0.06 -0.02 -0.02 74 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 75 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 76 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 77 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 78 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 79 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 80 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 81 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 82 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 83 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 84 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 85 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 86 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 89 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 90 1 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 91 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 805.6583 806.4555 817.9378 Red. masses -- 2.5074 2.7465 1.4345 Frc consts -- 0.9589 1.0524 0.5654 IR Inten -- 3.1679 5.3853 4.3321 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.02 0.03 0.01 -0.00 0.00 -0.00 6 16 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 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.00 -0.00 -0.05 0.02 0.01 0.00 0.00 0.00 9 1 -0.00 -0.00 0.01 0.05 0.04 -0.11 -0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 0.04 -0.06 0.05 -0.00 -0.00 -0.00 11 7 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 0.10 -0.13 0.04 0.00 -0.00 -0.00 13 6 0.00 0.00 0.00 -0.13 -0.07 -0.12 -0.00 -0.00 -0.00 14 8 -0.00 -0.00 0.00 0.08 0.01 -0.04 0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.19 0.05 0.08 -0.00 -0.00 0.00 16 16 0.00 0.00 -0.00 -0.03 -0.02 0.01 0.00 0.00 0.00 17 1 0.00 -0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 -0.00 18 1 -0.00 0.00 0.00 -0.01 -0.23 -0.01 0.00 0.00 -0.00 19 1 0.00 -0.00 -0.01 -0.09 0.26 0.51 -0.00 -0.00 0.00 20 1 -0.00 -0.00 0.01 0.04 0.27 -0.33 -0.00 -0.00 0.00 21 7 -0.02 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.02 0.03 0.19 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.10 -0.04 -0.08 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 8 -0.02 0.07 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 0.11 0.05 0.12 0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.05 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 27 7 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.03 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.03 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 31 1 -0.02 -0.02 -0.09 -0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 -0.08 -0.09 0.19 -0.00 -0.00 0.00 0.00 -0.00 -0.00 33 1 0.54 0.07 -0.12 0.01 0.00 -0.00 -0.01 -0.00 0.00 34 1 -0.25 0.06 -0.18 -0.01 0.00 -0.00 0.00 0.00 0.00 35 1 0.11 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 0.35 0.11 0.12 0.01 0.00 0.00 0.01 0.00 0.01 37 1 -0.19 -0.07 -0.06 -0.01 0.00 -0.01 0.01 0.00 0.00 38 7 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 39 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 0.01 40 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 41 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 42 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 43 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0.01 -0.00 0.01 0.00 0.00 0.00 62 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 63 1 -0.00 -0.00 0.00 0.01 0.04 -0.02 0.00 0.00 -0.00 64 1 0.00 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.00 0.00 65 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.00 0.00 66 8 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 67 6 -0.00 -0.00 0.00 0.03 0.03 -0.02 0.00 0.00 -0.00 68 1 -0.00 -0.00 0.00 0.04 0.03 -0.03 0.00 0.00 -0.00 69 1 -0.00 -0.00 0.00 0.04 0.04 -0.02 -0.00 -0.00 0.00 70 1 -0.00 -0.00 0.00 0.02 0.02 -0.01 0.00 0.00 -0.00 71 7 0.00 -0.00 -0.00 -0.10 0.10 0.01 -0.00 0.00 0.00 72 1 -0.00 -0.00 -0.00 0.15 0.15 0.16 0.00 -0.00 0.00 73 1 0.01 -0.00 -0.00 -0.36 0.09 0.17 -0.00 0.00 0.00 74 6 0.01 0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 75 8 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 76 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 77 1 -0.02 0.04 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 78 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 79 1 0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 80 7 0.01 -0.08 -0.14 0.00 -0.00 -0.00 -0.00 0.00 0.00 81 1 0.11 0.02 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 82 1 0.13 -0.32 -0.23 0.00 -0.01 -0.00 -0.00 0.00 0.00 83 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 84 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 85 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 86 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 87 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 88 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 89 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 90 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 91 1 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.02 118 119 120 A A A Frequencies -- 836.1587 843.2066 850.8112 Red. masses -- 1.4684 1.3894 1.3700 Frc consts -- 0.6049 0.5820 0.5843 IR Inten -- 1.7835 43.8195 34.7511 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 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-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 60 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 61 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 62 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 63 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 64 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 65 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 66 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 67 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 70 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 71 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 72 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 73 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 75 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 76 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 77 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 78 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 79 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 80 7 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.00 0.01 0.02 81 1 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 82 1 0.02 -0.05 -0.04 0.01 -0.03 -0.02 -0.02 0.03 0.03 83 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 84 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 85 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 86 1 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 87 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.02 88 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 89 7 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 90 1 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 91 1 0.00 0.00 -0.00 0.01 0.01 -0.03 0.01 0.01 -0.02 121 122 123 A A A Frequencies -- 878.5380 928.3543 940.6267 Red. masses -- 1.8995 5.3399 2.6335 Frc consts -- 0.8638 2.7115 1.3728 IR Inten -- 6.7786 0.4440 33.6631 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.07 0.07 0.04 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.09 0.03 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.07 -0.00 -0.01 4 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.02 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.04 -0.10 -0.03 6 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 7 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 0.05 8 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.20 0.01 9 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.18 -0.01 0.39 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.16 0.23 -0.19 11 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.11 0.04 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.10 -0.02 13 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.06 -0.01 14 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 0.02 15 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.06 -0.10 0.03 16 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 17 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.05 0.05 18 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.16 0.02 -0.12 19 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.36 -0.15 0.27 20 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.19 -0.30 21 7 -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 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 24 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 26 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 7 -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 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 30 7 -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 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 -0.01 -0.00 -0.00 0.02 0.01 0.01 0.00 0.00 -0.00 37 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 38 7 -0.10 0.08 -0.05 -0.08 0.02 0.15 -0.00 0.00 0.00 39 6 0.04 0.01 0.02 0.03 0.36 0.08 0.00 0.00 0.00 40 6 0.00 -0.01 -0.01 0.16 -0.15 -0.08 0.00 -0.00 -0.00 41 8 -0.00 -0.00 -0.01 -0.05 0.03 -0.06 -0.00 0.00 -0.00 42 6 0.04 -0.07 0.18 0.06 -0.09 -0.14 -0.00 -0.00 -0.00 43 6 0.04 -0.01 -0.04 -0.11 -0.04 0.09 -0.00 0.00 -0.00 44 7 -0.03 0.04 -0.02 0.04 -0.01 0.01 -0.00 0.00 -0.00 45 6 -0.04 0.01 0.02 -0.00 0.01 -0.08 -0.00 -0.00 0.00 46 6 0.01 0.00 -0.00 0.01 0.02 0.02 0.00 -0.00 0.00 47 7 -0.01 -0.02 -0.00 0.01 0.03 0.01 0.00 0.00 -0.00 48 1 -0.05 0.15 -0.12 -0.08 0.00 0.08 -0.00 0.00 -0.00 49 1 0.18 0.10 -0.27 0.10 0.41 0.07 0.00 0.00 -0.00 50 1 0.00 -0.16 -0.47 -0.07 -0.18 -0.05 0.00 -0.00 -0.00 51 1 -0.43 0.35 0.34 -0.00 -0.08 -0.12 -0.00 -0.00 0.00 52 1 -0.02 0.10 -0.02 0.04 0.05 0.04 -0.00 0.00 -0.00 53 1 0.06 -0.05 -0.17 -0.16 0.05 0.14 -0.00 -0.00 -0.00 54 1 0.06 0.01 0.04 -0.00 0.01 -0.06 0.00 -0.00 0.00 55 30 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 -0.06 0.00 -0.05 57 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.05 -0.05 58 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.01 0.05 59 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.09 -0.00 0.07 60 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.09 -0.01 0.06 61 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.09 -0.00 0.07 62 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 63 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.06 -0.05 64 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.03 0.13 65 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 0.05 -0.04 66 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.06 -0.04 67 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.06 0.04 68 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.06 0.06 69 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.08 -0.06 0.04 70 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.06 0.06 71 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.03 -0.00 72 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.03 0.00 73 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.08 -0.05 -0.04 74 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 75 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 76 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 77 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 78 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 79 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 80 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 81 1 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 82 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 83 6 0.03 -0.03 -0.00 0.05 -0.00 0.12 0.00 -0.00 0.00 84 8 0.05 -0.04 -0.01 0.08 -0.08 -0.01 0.00 -0.00 -0.00 85 6 0.01 -0.01 -0.01 -0.05 0.02 -0.16 -0.00 -0.00 -0.00 86 1 -0.06 0.05 -0.04 -0.06 0.00 -0.19 -0.00 0.00 -0.00 87 1 0.02 0.02 0.13 -0.07 0.00 -0.23 0.00 0.00 0.00 88 1 -0.09 0.04 -0.09 -0.05 0.01 -0.14 -0.00 0.00 -0.00 89 7 -0.01 -0.01 0.00 -0.09 -0.11 0.05 -0.00 -0.00 0.00 90 1 -0.00 0.01 0.00 0.01 0.12 0.02 -0.00 0.00 0.00 91 1 -0.01 -0.02 0.03 -0.12 -0.21 0.34 -0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 941.1416 951.1856 966.1804 Red. masses -- 2.6162 5.4959 5.6872 Frc consts -- 1.3653 2.9297 3.1280 IR Inten -- 1.5270 3.8060 32.6250 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 0.07 0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.06 0.09 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.08 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.05 -0.10 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 16 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 -0.01 0.05 0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 1 0.04 0.22 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 0.20 -0.01 0.42 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 -0.18 0.25 -0.21 0.00 -0.00 0.00 0.00 -0.00 0.00 11 7 0.01 -0.10 -0.04 -0.00 0.00 0.00 -0.00 0.01 0.00 12 6 0.03 -0.10 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.04 0.06 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 8 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.05 0.09 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 16 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.04 -0.05 -0.05 -0.00 0.00 0.00 -0.00 0.01 0.00 18 1 0.14 -0.02 0.11 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 19 1 0.33 0.14 -0.25 -0.01 -0.00 0.01 -0.00 0.00 0.01 20 1 -0.01 -0.17 0.27 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 21 7 0.00 0.00 -0.00 0.29 0.14 -0.08 -0.04 -0.01 0.01 22 6 0.00 0.00 -0.00 0.15 0.14 0.02 -0.02 -0.03 -0.04 23 6 -0.00 -0.00 0.00 -0.06 -0.04 0.01 -0.00 -0.01 0.01 24 8 0.00 -0.00 -0.00 0.00 0.02 -0.00 0.01 -0.01 -0.00 25 6 -0.00 0.00 0.00 -0.15 -0.10 0.05 0.02 0.06 0.04 26 6 -0.00 -0.00 0.00 0.01 -0.08 0.03 -0.06 -0.01 0.13 27 7 0.00 -0.00 -0.00 0.04 -0.00 -0.09 0.03 -0.17 0.03 28 6 -0.00 0.00 0.00 -0.04 -0.00 0.08 -0.11 0.15 0.18 29 6 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.14 -0.24 -0.18 30 7 0.00 0.00 -0.00 -0.01 0.06 -0.01 0.01 0.30 -0.24 31 1 0.00 0.00 -0.00 0.27 -0.02 -0.12 -0.03 0.02 0.03 32 1 0.00 -0.00 -0.00 0.19 -0.04 0.13 -0.08 -0.04 -0.09 33 1 0.00 -0.00 -0.00 -0.08 -0.24 -0.02 0.09 -0.02 -0.01 34 1 -0.00 0.00 -0.00 -0.28 -0.16 -0.03 -0.02 0.21 -0.05 35 1 -0.00 0.00 0.00 0.03 0.06 -0.08 -0.07 0.14 0.10 36 1 0.00 -0.01 0.00 -0.00 0.00 0.10 -0.06 -0.28 0.32 37 1 -0.00 -0.01 0.01 -0.04 -0.10 0.12 0.06 -0.52 0.15 38 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 39 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 40 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 43 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 44 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 46 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 47 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 49 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 50 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 51 1 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 0.01 0.02 -0.00 -0.00 0.01 54 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 30 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 56 6 -0.06 0.00 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 57 8 0.02 -0.06 -0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 58 6 0.08 -0.01 0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 59 1 0.09 -0.00 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 60 1 0.10 -0.01 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 61 1 0.09 -0.00 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 62 7 -0.00 -0.03 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 63 1 -0.03 0.06 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 64 1 -0.02 -0.03 0.14 0.00 0.00 -0.00 0.00 0.00 -0.00 65 6 -0.06 -0.04 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 66 8 -0.04 0.06 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 67 6 0.06 0.06 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 68 1 0.09 0.06 -0.05 -0.00 -0.00 0.00 -0.01 -0.00 0.00 69 1 0.07 0.06 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 70 1 0.09 0.06 -0.06 -0.00 -0.00 0.00 -0.01 -0.00 0.00 71 7 -0.05 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 72 1 -0.05 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.07 0.05 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 74 6 -0.00 0.00 -0.00 -0.09 0.17 -0.05 0.01 -0.02 0.00 75 8 -0.00 -0.00 0.00 -0.22 -0.03 0.04 0.02 0.00 -0.00 76 6 0.00 -0.00 0.00 0.05 -0.20 0.07 -0.00 0.02 -0.01 77 1 0.00 -0.00 0.00 0.19 -0.32 0.07 -0.02 0.03 -0.01 78 1 0.00 -0.00 0.00 0.06 -0.11 0.04 -0.01 0.00 -0.00 79 1 0.00 -0.00 0.00 0.17 -0.28 0.08 -0.02 0.03 -0.01 80 7 0.00 0.00 0.00 0.01 -0.01 -0.04 -0.00 0.02 0.02 81 1 -0.00 0.00 -0.00 0.02 -0.01 -0.02 -0.01 0.01 0.01 82 1 -0.00 0.00 0.00 0.04 -0.04 -0.06 -0.01 0.04 0.03 83 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 84 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 85 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 86 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 87 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 88 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 89 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 90 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 91 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 967.7249 972.5983 987.2734 Red. masses -- 6.0879 4.7318 2.3021 Frc consts -- 3.3591 2.6372 1.3221 IR Inten -- 28.1405 6.9481 6.6649 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 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 16 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 16 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 19 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.01 20 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 -0.01 21 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.02 22 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.06 0.17 23 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.06 -0.03 24 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.02 0.01 25 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.04 -0.17 26 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.02 -0.01 27 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.01 0.12 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.03 -0.03 30 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.03 31 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.04 -0.04 -0.08 32 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.21 0.15 0.31 33 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.43 0.28 0.12 34 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.30 -0.37 0.25 35 1 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.11 0.13 0.15 36 1 -0.03 -0.01 -0.02 -0.00 0.00 -0.00 0.04 -0.04 0.05 37 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 0.05 -0.14 38 7 -0.02 0.03 0.04 0.12 -0.16 -0.14 0.00 0.00 0.00 39 6 -0.06 -0.04 0.01 0.19 0.21 -0.06 0.00 -0.00 0.00 40 6 0.00 0.00 0.01 0.04 -0.05 -0.04 -0.00 0.00 -0.00 41 8 0.00 -0.00 0.01 -0.01 0.02 -0.04 -0.00 -0.00 -0.00 42 6 0.03 -0.04 -0.04 -0.11 -0.03 0.11 -0.00 0.00 -0.00 43 6 0.10 -0.05 0.09 -0.01 -0.05 0.01 -0.00 -0.00 0.00 44 7 0.10 0.13 0.06 0.06 0.01 0.04 0.00 -0.00 0.00 45 6 0.07 -0.26 0.08 -0.03 -0.04 -0.01 -0.00 -0.00 -0.00 46 6 -0.03 0.33 -0.06 0.01 0.09 -0.01 -0.00 0.00 -0.00 47 7 -0.31 -0.15 -0.21 -0.06 -0.01 -0.04 -0.00 -0.00 -0.00 48 1 -0.01 0.05 0.02 0.05 -0.27 -0.05 -0.00 -0.00 0.00 49 1 -0.09 -0.07 -0.03 0.31 0.33 0.16 0.00 -0.00 0.00 50 1 -0.02 -0.07 -0.01 -0.25 -0.14 0.08 0.00 0.00 0.00 51 1 0.10 -0.00 -0.06 -0.24 -0.05 0.15 0.00 -0.00 -0.00 52 1 0.00 -0.24 0.03 0.05 -0.02 0.05 0.00 -0.00 0.00 53 1 0.35 0.04 0.24 0.05 0.03 -0.00 -0.00 -0.00 0.00 54 1 0.33 0.39 0.15 0.02 0.10 -0.00 -0.00 0.00 -0.00 55 30 0.01 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 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 58 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 60 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 62 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 63 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 64 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 65 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 66 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 67 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 68 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 69 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 70 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 71 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 72 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 73 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 74 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 75 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 76 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.01 0.00 77 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.07 -0.06 -0.01 78 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.17 -0.04 79 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.06 -0.01 0.01 80 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.07 81 1 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.05 -0.06 82 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.11 -0.09 83 6 0.01 -0.01 0.05 -0.04 0.04 -0.17 -0.00 0.00 -0.00 84 8 0.03 -0.03 -0.00 -0.14 0.10 0.02 -0.00 0.00 -0.00 85 6 -0.02 0.01 -0.05 0.05 -0.01 0.17 0.00 -0.00 -0.00 86 1 -0.02 -0.00 -0.05 0.09 -0.02 0.21 -0.00 0.00 -0.00 87 1 -0.02 -0.00 -0.07 0.07 0.00 0.19 0.00 0.00 0.01 88 1 -0.01 0.00 -0.04 0.10 -0.03 0.20 -0.00 0.00 -0.00 89 7 0.01 0.03 -0.02 -0.05 -0.10 0.06 -0.00 -0.00 -0.00 90 1 0.01 0.02 -0.02 -0.03 -0.05 0.06 0.00 0.00 -0.00 91 1 0.01 0.04 -0.04 -0.05 -0.14 0.16 -0.00 -0.00 0.00 130 131 132 A A A Frequencies -- 988.6088 1002.3980 1017.0405 Red. masses -- 2.9606 2.2880 3.0356 Frc consts -- 1.7048 1.3545 1.8500 IR Inten -- 10.3270 15.9909 12.7500 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.01 0.01 -0.07 0.15 0.12 -0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.01 -0.12 -0.11 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.03 0.02 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 -0.01 0.03 0.01 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 -0.01 0.06 0.04 0.00 0.00 -0.00 6 16 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 7 1 -0.01 0.01 0.00 -0.22 0.21 0.11 0.00 -0.00 -0.00 8 1 0.01 -0.01 0.00 0.19 -0.35 0.01 0.00 -0.00 0.00 9 1 -0.01 -0.00 -0.01 -0.17 -0.02 -0.27 -0.00 -0.00 -0.00 10 1 0.01 -0.00 0.01 0.33 -0.10 0.18 0.00 0.00 0.00 11 7 -0.09 0.17 0.07 0.00 -0.01 -0.00 0.00 0.00 -0.00 12 6 0.17 -0.06 0.08 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.01 -0.02 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 14 8 0.03 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.12 0.00 -0.07 0.00 -0.00 0.00 0.00 0.00 0.00 16 16 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.07 0.22 0.09 0.01 -0.01 0.00 0.00 0.00 0.00 18 1 0.18 -0.28 0.34 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 19 1 0.30 0.08 -0.29 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 -0.19 -0.39 0.18 0.01 0.01 -0.00 0.00 0.00 -0.00 21 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 26 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 27 7 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.02 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 29 6 0.00 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-0.00 -0.00 -0.02 0.03 -0.02 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 0.18 0.08 49 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.13 -0.04 -0.13 50 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.21 0.32 0.17 51 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.10 -0.20 0.02 52 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.16 -0.28 0.15 53 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.17 -0.05 -0.13 54 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.33 0.04 -0.23 55 30 -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 -0.05 -0.01 -0.05 -0.00 0.00 -0.00 57 8 0.00 -0.00 -0.00 0.04 -0.07 -0.06 -0.00 -0.00 -0.00 58 6 0.00 -0.00 0.00 0.08 -0.06 -0.02 0.00 0.00 0.00 59 1 0.01 0.00 0.01 0.23 0.09 0.26 -0.00 -0.00 -0.00 60 1 -0.01 0.00 -0.00 -0.28 0.05 -0.13 0.00 -0.00 0.00 61 1 0.01 0.00 0.01 0.12 0.06 0.25 -0.00 -0.00 -0.00 62 7 -0.00 -0.00 -0.00 -0.01 0.02 0.04 -0.00 0.00 -0.00 63 1 -0.00 0.01 -0.01 0.03 -0.16 0.15 0.00 -0.00 0.00 64 1 0.00 0.00 0.01 -0.02 0.01 -0.17 -0.00 0.00 -0.00 65 6 0.09 0.06 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 66 8 0.06 -0.10 -0.07 -0.00 0.00 0.00 -0.00 -0.00 0.00 67 6 -0.06 -0.08 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 68 1 -0.19 -0.08 0.12 0.00 0.00 -0.00 -0.00 0.00 -0.00 69 1 0.02 0.03 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 70 1 -0.15 -0.06 0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 71 7 -0.10 0.06 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 72 1 -0.11 0.11 0.03 -0.01 0.01 -0.00 0.00 0.00 0.00 73 1 -0.12 0.08 0.04 0.01 -0.01 -0.01 0.00 -0.00 -0.00 74 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 75 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 76 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.00 77 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 0.06 0.00 78 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.14 0.03 79 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.00 -0.01 80 7 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 81 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 82 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 83 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 84 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.02 -0.02 85 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.04 -0.02 86 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 0.09 -0.07 87 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.07 0.02 0.26 88 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.16 0.05 -0.18 89 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 90 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 91 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.03 0.02 133 134 135 A A A Frequencies -- 1018.9822 1019.5803 1020.6171 Red. masses -- 1.7757 1.6527 1.7580 Frc consts -- 1.0863 1.0122 1.0789 IR Inten -- 22.7991 1.8588 2.9014 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.02 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.08 -0.07 0.03 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.00 6 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.01 -0.00 -0.00 0.11 -0.04 -0.00 8 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.18 -0.19 0.09 9 1 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.16 -0.03 -0.12 10 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.08 -0.05 0.05 11 7 0.00 -0.00 -0.00 -0.04 0.02 0.04 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.06 0.07 -0.06 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.02 -0.02 -0.00 0.00 0.00 0.00 14 8 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.00 0.00 -0.00 16 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.00 -0.00 -0.00 0.01 0.16 0.02 -0.00 -0.01 -0.00 18 1 -0.00 -0.00 0.00 0.06 0.10 -0.09 -0.00 -0.00 0.00 19 1 0.00 0.00 0.00 -0.07 -0.08 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.00 -0.00 21 7 0.04 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 -0.04 0.06 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 8 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 6 -0.01 -0.03 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 27 7 0.04 0.01 -0.09 0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.01 -0.03 0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.01 0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 30 7 -0.01 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 31 1 0.08 0.16 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.04 0.10 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 1 0.02 0.06 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 1 0.05 -0.02 -0.10 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 -0.01 -0.09 0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 37 1 -0.03 -0.05 0.12 0.00 -0.00 0.00 0.00 -0.00 -0.00 38 7 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 39 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 6 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 42 6 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 7 0.02 -0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 6 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 46 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.01 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 1 0.02 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 50 1 0.03 0.04 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 51 1 -0.01 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 52 1 0.02 -0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 53 1 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 54 1 -0.04 0.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 55 30 -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 -0.10 0.02 -0.05 57 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.05 -0.08 58 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.09 0.14 59 1 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.16 -0.17 -0.24 60 1 0.00 -0.00 0.00 0.03 -0.01 0.02 0.66 -0.12 0.37 61 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.09 -0.27 62 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 63 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.05 0.04 64 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.02 -0.10 65 6 0.00 0.00 -0.00 -0.05 -0.07 0.02 0.00 0.00 -0.00 66 8 0.00 -0.00 -0.00 -0.05 0.01 0.04 0.00 -0.00 -0.00 67 6 -0.00 0.00 0.00 0.11 -0.08 -0.10 -0.00 0.00 0.00 68 1 0.01 -0.00 -0.00 -0.34 0.02 0.16 0.02 -0.00 -0.01 69 1 -0.01 -0.01 0.01 0.50 0.54 -0.27 -0.02 -0.02 0.01 70 1 0.00 -0.00 -0.01 -0.24 0.02 0.26 0.01 -0.00 -0.01 71 7 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 72 1 0.00 -0.00 0.00 -0.01 0.03 -0.00 0.00 -0.00 -0.00 73 1 -0.00 0.00 0.00 0.05 -0.02 -0.03 -0.00 0.00 0.00 74 6 0.00 -0.08 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 75 8 0.06 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 76 6 -0.16 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 77 1 0.30 -0.32 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 78 1 -0.12 0.71 -0.18 -0.00 0.01 -0.00 0.00 -0.00 0.00 79 1 0.26 -0.03 0.04 0.01 -0.00 0.00 -0.00 0.00 -0.00 80 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 81 1 0.01 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 82 1 -0.02 0.04 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 83 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 84 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 85 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 86 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 87 1 0.01 0.00 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 88 1 -0.02 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 89 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 90 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 91 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 1029.9394 1042.2607 1053.6317 Red. masses -- 2.7765 1.6981 3.5224 Frc consts -- 1.7353 1.0869 2.3039 IR Inten -- 16.1853 6.4265 9.5573 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.04 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.18 0.22 -0.20 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.03 -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 -0.00 0.00 -0.00 -0.00 0.00 -0.20 -0.11 0.18 6 16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 7 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.03 0.05 8 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.28 0.47 -0.26 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.25 -0.15 -0.04 10 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.14 -0.16 0.29 11 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 7 0.08 0.06 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.06 -0.02 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 6 -0.01 -0.03 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-0.00 -0.00 0.00 0.00 -0.00 42 6 0.01 -0.00 0.00 -0.03 -0.01 -0.07 -0.00 0.00 0.00 43 6 0.00 -0.00 0.00 0.00 0.02 0.03 -0.00 -0.00 -0.00 44 7 -0.00 0.00 -0.00 -0.06 0.04 -0.05 0.00 -0.00 0.00 45 6 -0.00 -0.00 -0.00 0.07 -0.01 0.05 -0.00 0.00 -0.00 46 6 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.00 -0.00 0.00 47 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 48 1 0.00 -0.01 -0.01 -0.04 0.11 0.17 -0.00 -0.00 -0.00 49 1 -0.01 -0.00 -0.00 0.02 -0.00 0.09 0.00 -0.00 -0.00 50 1 -0.00 -0.01 -0.01 -0.02 0.02 0.11 0.00 0.00 0.00 51 1 0.01 0.02 0.00 -0.04 -0.21 -0.07 -0.00 -0.00 0.00 52 1 -0.00 0.00 -0.00 -0.06 0.05 -0.05 0.00 -0.00 0.00 53 1 -0.01 -0.01 -0.01 0.13 0.06 0.11 0.00 0.01 0.00 54 1 0.00 0.00 0.00 0.09 -0.02 0.07 0.00 -0.00 0.00 55 30 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 0.03 0.06 -0.05 57 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 58 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.04 0.05 59 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.19 0.08 -0.17 60 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.12 0.09 -0.06 61 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.24 -0.00 0.07 62 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.05 0.02 63 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.05 -0.03 64 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.07 -0.03 0.14 65 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 66 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 67 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 68 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 69 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 70 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 71 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 72 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 73 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 74 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 75 8 -0.02 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 76 6 -0.07 -0.04 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 77 1 0.19 -0.22 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 78 1 -0.05 0.32 -0.09 -0.00 0.01 -0.00 -0.00 0.00 0.00 79 1 0.17 -0.10 0.04 0.00 -0.01 0.00 -0.00 0.00 -0.00 80 7 -0.00 0.03 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 81 1 -0.00 0.03 0.03 0.00 -0.00 -0.01 0.00 -0.00 -0.00 82 1 -0.02 0.05 0.05 -0.01 0.01 0.01 0.00 -0.00 -0.00 83 6 -0.00 0.00 0.00 -0.00 -0.00 -0.06 0.00 0.00 0.00 84 8 0.00 -0.00 0.00 -0.03 0.02 -0.03 0.00 -0.00 0.00 85 6 -0.01 0.01 0.00 0.12 -0.10 0.00 -0.00 0.00 -0.00 86 1 0.01 -0.01 0.01 -0.20 0.20 -0.10 0.00 -0.00 0.00 87 1 -0.01 -0.00 -0.03 0.17 0.04 0.65 -0.00 0.00 -0.00 88 1 0.02 -0.01 0.02 -0.33 0.10 -0.31 0.00 -0.00 0.00 89 7 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 90 1 -0.00 -0.00 0.00 0.02 0.04 -0.02 0.00 -0.00 0.00 91 1 -0.00 0.00 -0.00 -0.00 -0.03 0.06 0.00 -0.00 0.00 139 140 141 A A A Frequencies -- 1060.5697 1064.8881 1068.0043 Red. masses -- 2.3814 2.4619 1.8631 Frc consts -- 1.5782 1.6449 1.2521 IR Inten -- 9.8907 10.7443 14.6662 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 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 16 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 7 -0.01 -0.05 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.06 0.11 0.17 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.01 -0.11 -0.14 -0.00 0.00 0.00 0.00 0.00 0.00 16 16 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 1 -0.03 -0.12 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 18 1 0.22 0.21 0.31 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.21 -0.18 -0.07 0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.10 0.12 -0.20 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.02 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.08 0.04 -0.01 23 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 24 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 25 6 0.00 0.00 0.00 0.01 0.00 -0.00 -0.06 -0.03 0.04 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 27 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.02 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.03 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 30 7 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 0.01 -0.00 -0.04 -0.04 0.01 32 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.13 0.11 -0.00 33 1 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.13 -0.02 34 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.10 0.04 -0.03 35 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 36 1 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.08 -0.05 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 38 7 -0.00 0.00 0.00 -0.07 0.02 -0.01 -0.00 0.00 -0.00 39 6 0.00 -0.00 -0.00 0.19 -0.02 -0.07 0.01 -0.00 -0.00 40 6 -0.00 0.00 0.00 -0.04 0.02 0.01 -0.00 0.00 0.00 41 8 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 42 6 -0.00 0.00 -0.00 -0.18 0.03 -0.01 -0.01 0.00 -0.00 43 6 -0.00 -0.00 -0.00 0.00 0.03 0.01 0.00 0.00 0.00 44 7 0.00 -0.00 0.00 -0.05 0.03 -0.04 -0.00 0.00 -0.00 45 6 0.00 0.00 -0.00 0.10 -0.02 0.08 0.00 -0.00 0.00 46 6 0.00 -0.00 0.00 -0.02 -0.04 -0.01 -0.00 -0.00 -0.00 47 7 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 -0.05 0.06 -0.01 -0.00 0.00 0.00 49 1 0.00 -0.00 -0.00 0.25 0.01 -0.26 0.01 0.00 -0.01 50 1 -0.00 0.00 0.00 -0.02 0.17 0.27 -0.00 0.01 0.01 51 1 -0.00 -0.00 -0.00 -0.27 -0.46 -0.00 -0.01 -0.02 -0.00 52 1 0.00 -0.00 0.00 -0.05 0.04 -0.04 -0.00 0.00 -0.00 53 1 0.00 0.01 0.00 0.25 0.13 0.15 0.01 0.00 0.01 54 1 0.00 -0.00 0.00 0.06 -0.03 0.06 0.00 -0.00 0.00 55 30 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 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 58 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 59 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 60 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 61 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 62 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 63 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 64 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 65 6 0.06 -0.05 0.12 -0.00 0.00 -0.00 0.00 -0.00 0.00 66 8 -0.04 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 67 6 -0.05 0.04 -0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 68 1 -0.17 -0.31 0.23 0.00 0.00 -0.00 -0.00 -0.00 0.00 69 1 0.16 -0.03 0.21 -0.00 0.00 -0.00 0.00 -0.00 0.00 70 1 0.40 0.32 -0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 71 7 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 72 1 0.03 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 73 1 -0.07 0.06 0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 74 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 0.03 0.18 75 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.03 76 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.04 -0.15 77 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.08 -0.40 0.34 78 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.11 0.03 0.33 79 1 0.00 -0.00 0.00 0.01 -0.03 0.00 -0.14 0.65 -0.07 80 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 81 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 0.03 82 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.03 83 6 0.00 0.00 0.00 0.04 0.04 0.06 0.00 0.00 0.00 84 8 0.00 -0.00 0.00 0.06 -0.06 0.01 0.00 -0.00 0.00 85 6 -0.00 -0.00 -0.00 -0.09 0.02 -0.02 -0.00 -0.00 -0.00 86 1 0.00 -0.00 0.00 0.14 -0.07 0.17 0.01 -0.00 0.01 87 1 0.00 0.00 -0.00 -0.06 0.06 -0.38 -0.00 0.00 -0.01 88 1 0.00 0.00 -0.00 0.15 -0.01 -0.02 0.00 0.00 -0.01 89 7 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.00 90 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 91 1 0.00 -0.00 0.00 0.02 -0.04 0.01 0.00 -0.00 0.00 142 143 144 A A A Frequencies -- 1068.3154 1069.8654 1073.8441 Red. masses -- 1.7506 2.0151 1.7132 Frc consts -- 1.1772 1.3590 1.1639 IR Inten -- 7.7348 4.3530 11.3496 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.04 -0.05 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.01 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 0.04 0.03 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 16 -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 1 -0.05 -0.14 0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.06 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 -0.04 0.03 -0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 11 7 0.00 -0.00 0.00 0.01 -0.04 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.05 0.07 0.13 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 14 8 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.08 -0.11 0.00 0.00 0.00 16 16 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 -0.02 -0.08 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.19 0.15 0.28 -0.00 -0.00 -0.00 19 1 -0.00 -0.00 -0.00 -0.14 -0.13 -0.06 0.00 0.00 0.00 20 1 0.00 0.00 -0.00 0.09 0.10 -0.14 -0.00 -0.00 0.00 21 7 -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 0.01 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 27 7 -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 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 30 7 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 0.01 0.01 0.00 33 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 35 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 37 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 39 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.00 0.02 40 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 41 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 42 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.01 0.00 43 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 44 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 45 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.01 46 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 47 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.03 49 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.02 0.06 50 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.05 51 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.06 0.09 -0.00 52 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 53 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.03 54 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 55 30 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 56 6 0.08 0.13 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 57 8 -0.01 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 58 6 -0.07 -0.12 0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 59 1 -0.41 0.24 -0.36 0.01 -0.01 0.01 0.00 -0.00 0.00 60 1 0.10 0.25 -0.23 -0.00 -0.01 0.01 -0.00 -0.00 0.00 61 1 0.60 0.02 0.24 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 62 7 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 63 1 0.01 -0.03 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 64 1 -0.01 0.01 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 65 6 -0.00 0.00 -0.00 -0.11 0.00 -0.11 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.01 0.03 0.00 -0.00 -0.00 67 6 0.00 -0.00 0.00 0.10 -0.01 0.11 -0.00 -0.00 -0.00 68 1 0.01 0.01 -0.01 0.26 0.39 -0.31 -0.00 -0.00 0.00 69 1 -0.00 0.00 -0.01 -0.15 0.06 -0.25 0.00 -0.00 0.00 70 1 -0.01 -0.01 0.00 -0.40 -0.33 0.06 0.00 0.00 -0.00 71 7 -0.00 0.00 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 72 1 0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 73 1 -0.00 0.00 0.00 -0.05 0.04 0.04 0.00 -0.00 -0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 75 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 76 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 77 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 78 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 79 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 80 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 83 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.11 0.14 -0.03 84 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.02 0.01 85 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.13 0.02 86 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.26 0.08 0.61 87 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.14 0.29 -0.13 88 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.14 -0.56 89 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 90 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.04 0.07 -0.04 91 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.03 145 146 147 A A A Frequencies -- 1074.6202 1096.2731 1104.5868 Red. masses -- 2.7657 1.8609 1.8079 Frc consts -- 1.8818 1.3177 1.2996 IR Inten -- 7.3774 12.4640 9.1912 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 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 16 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 14 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 16 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 7 -0.09 -0.04 0.02 -0.00 0.00 -0.00 -0.03 0.04 -0.01 22 6 0.20 0.13 -0.03 0.00 -0.00 0.00 0.04 -0.02 0.04 23 6 -0.04 -0.02 0.02 0.00 -0.00 -0.00 0.01 -0.03 -0.01 24 8 -0.00 0.02 -0.00 0.00 -0.01 -0.00 0.08 -0.10 -0.02 25 6 -0.17 -0.07 0.09 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 26 6 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.00 27 7 -0.01 -0.00 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 28 6 0.02 0.03 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.01 29 6 0.01 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 7 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 31 1 -0.13 -0.18 0.11 -0.00 0.00 -0.00 -0.03 0.04 -0.04 32 1 0.37 0.33 0.03 -0.00 0.00 -0.00 -0.03 0.01 -0.03 33 1 -0.02 -0.32 -0.04 -0.00 0.00 -0.00 -0.01 0.09 -0.00 34 1 -0.27 0.11 -0.07 0.00 -0.00 0.00 0.01 -0.04 0.03 35 1 -0.03 0.02 0.03 -0.00 0.00 0.00 -0.00 0.01 0.00 36 1 0.01 0.21 -0.12 0.00 -0.00 0.00 0.01 -0.02 0.02 37 1 0.00 -0.04 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 7 -0.00 0.00 -0.00 0.01 0.00 0.06 -0.00 0.00 0.00 39 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.05 0.00 0.00 -0.00 40 6 -0.00 0.00 -0.00 0.00 0.02 -0.04 -0.00 -0.00 0.00 41 8 0.00 0.00 -0.00 -0.01 0.03 -0.13 0.00 -0.00 0.01 42 6 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 44 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 45 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 46 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 48 1 0.00 0.01 0.00 0.02 0.04 0.09 -0.01 -0.00 0.01 49 1 0.01 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.00 -0.01 50 1 -0.00 0.00 0.01 -0.05 -0.03 0.00 -0.01 -0.00 0.00 51 1 -0.01 -0.01 -0.00 0.05 0.05 -0.01 -0.00 -0.00 0.00 52 1 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.00 0.00 53 1 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 54 1 0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 55 30 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 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 58 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 59 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 60 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 61 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 62 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 63 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 64 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 65 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 66 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 67 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 68 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 69 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 70 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 71 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 72 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 73 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 74 6 0.01 -0.10 -0.07 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 75 8 0.09 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 76 6 -0.03 0.07 0.07 -0.00 0.00 0.00 -0.01 -0.00 0.01 77 1 -0.03 0.23 -0.21 0.00 0.00 -0.00 0.01 0.00 -0.02 78 1 -0.10 0.15 -0.22 -0.00 0.00 -0.00 -0.01 0.04 -0.03 79 1 0.09 -0.29 0.03 0.00 -0.00 0.00 0.03 -0.05 0.01 80 7 0.01 -0.02 -0.03 -0.01 0.01 -0.00 -0.12 0.13 -0.02 81 1 0.01 -0.03 -0.05 -0.00 0.02 0.04 -0.01 0.35 0.70 82 1 0.03 -0.01 -0.04 0.01 -0.02 -0.01 0.27 -0.39 -0.27 83 6 -0.00 -0.01 0.00 0.02 0.02 0.01 -0.00 -0.00 0.00 84 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 85 6 0.00 0.01 -0.00 -0.00 -0.03 -0.02 0.00 -0.00 -0.00 86 1 -0.01 -0.01 -0.02 0.00 0.03 0.04 -0.01 0.01 -0.01 87 1 -0.01 -0.01 -0.00 0.03 0.04 0.04 0.00 -0.00 0.01 88 1 0.00 -0.01 0.02 -0.04 0.03 -0.12 -0.01 0.00 -0.00 89 7 -0.00 -0.00 0.00 0.04 -0.00 0.18 -0.00 0.00 -0.01 90 1 -0.00 -0.00 0.00 -0.31 -0.67 0.31 0.02 0.04 -0.02 91 1 0.00 -0.00 -0.00 0.04 0.24 -0.44 -0.00 -0.01 0.02 148 149 150 A A A Frequencies -- 1114.0383 1118.2628 1125.3052 Red. masses -- 3.3962 2.1766 2.8381 Frc consts -- 2.4834 1.6037 2.1174 IR Inten -- 40.3204 10.7843 26.7334 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.00 0.02 0.09 -0.01 0.07 -0.15 -0.02 -0.15 2 6 -0.02 0.01 -0.02 -0.10 0.05 -0.09 0.23 0.05 0.14 3 6 0.00 0.00 -0.01 0.01 0.00 -0.03 -0.05 -0.01 -0.02 4 8 0.00 -0.01 -0.04 0.01 -0.04 -0.13 0.02 -0.03 -0.08 5 6 -0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.00 -0.01 -0.00 6 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 7 1 0.05 -0.02 0.02 0.16 -0.05 0.09 -0.24 0.04 -0.18 8 1 -0.02 -0.03 -0.01 -0.10 -0.09 -0.04 0.19 -0.14 0.19 9 1 0.07 0.02 0.02 0.25 0.08 0.05 0.07 0.02 0.05 10 1 -0.04 -0.01 -0.00 -0.10 -0.01 -0.02 -0.42 -0.15 -0.05 11 7 0.20 0.13 -0.12 -0.04 -0.02 0.02 -0.01 -0.00 0.00 12 6 -0.21 -0.16 0.16 0.05 0.03 -0.03 0.01 0.00 -0.00 13 6 0.02 0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 14 8 -0.02 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 15 6 -0.01 -0.02 -0.05 -0.00 0.00 0.01 -0.00 0.00 0.00 16 16 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 0.22 0.19 -0.15 -0.04 -0.04 0.03 -0.01 -0.01 0.01 18 1 -0.16 -0.16 0.22 0.03 0.03 -0.06 0.00 0.00 -0.01 19 1 0.05 0.09 0.03 0.01 -0.00 -0.00 0.01 0.00 0.00 20 1 0.20 0.21 0.05 -0.05 -0.06 -0.01 -0.01 -0.02 -0.00 21 7 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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 7 -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 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 7 -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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 37 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 39 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 40 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 41 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 42 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 43 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 46 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 49 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 50 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 51 1 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 30 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 0.04 -0.02 0.01 -0.05 0.02 -0.00 57 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.02 0.03 58 6 -0.01 0.01 0.00 -0.04 0.04 0.01 0.06 -0.05 -0.03 59 1 -0.02 -0.01 -0.02 -0.08 -0.05 -0.09 0.15 0.07 0.16 60 1 0.02 -0.01 0.02 0.11 -0.02 0.07 -0.20 0.02 -0.10 61 1 -0.02 -0.00 -0.03 -0.07 -0.02 -0.12 0.06 0.03 0.16 62 7 -0.00 0.02 0.05 -0.01 0.05 0.16 -0.01 0.06 0.09 63 1 0.03 -0.15 0.15 0.09 -0.50 0.50 0.06 -0.32 0.32 64 1 0.00 0.01 -0.13 0.01 0.03 -0.43 0.05 0.05 -0.32 65 6 0.03 0.07 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 66 8 -0.04 0.01 0.03 0.01 -0.00 -0.01 0.00 -0.00 -0.00 67 6 0.01 -0.12 -0.03 -0.00 0.02 0.01 -0.00 0.00 0.00 68 1 -0.28 -0.04 0.13 0.05 0.01 -0.02 0.00 0.00 -0.00 69 1 0.22 0.23 -0.12 -0.04 -0.04 0.02 -0.00 -0.00 0.00 70 1 -0.21 -0.04 0.21 0.03 0.01 -0.03 0.00 0.00 -0.00 71 7 0.01 0.00 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 72 1 0.14 -0.17 -0.00 0.02 -0.01 0.00 0.01 -0.00 0.00 73 1 -0.19 0.08 0.14 -0.00 0.00 0.01 -0.01 0.00 0.01 74 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 75 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 76 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 77 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 78 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 79 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 80 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 81 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 82 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 83 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 84 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 85 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 86 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 87 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 88 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 89 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 91 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 151 152 153 A A A Frequencies -- 1138.5961 1140.0796 1143.7537 Red. masses -- 1.6252 1.9940 1.9889 Frc consts -- 1.2414 1.5270 1.5329 IR Inten -- 2.7004 79.9664 103.9322 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 8 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 1 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 8 1 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 10 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 7 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 12 6 -0.06 -0.02 -0.03 0.02 0.00 0.01 0.00 -0.00 -0.00 13 6 0.05 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 14 8 0.06 -0.01 -0.09 -0.02 0.00 0.03 -0.00 0.00 0.00 15 6 0.02 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 16 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 0.06 0.03 0.02 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 18 1 0.07 -0.05 0.22 -0.02 0.01 -0.06 -0.00 -0.00 -0.01 19 1 -0.18 -0.20 -0.05 0.05 0.05 0.01 0.00 0.00 0.00 20 1 0.20 0.23 0.06 -0.06 -0.07 -0.01 -0.01 -0.02 0.00 21 7 -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 -0.01 -0.01 0.01 -0.00 -0.01 0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 24 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.01 -0.00 -0.01 0.03 -0.01 -0.00 0.01 -0.00 26 6 0.00 -0.01 0.01 0.00 -0.04 0.03 0.00 -0.01 0.01 27 7 0.01 -0.01 -0.01 0.03 -0.03 -0.05 0.01 -0.01 -0.01 28 6 -0.02 0.03 0.03 -0.08 0.13 0.12 -0.03 0.04 0.04 29 6 0.01 -0.00 -0.02 0.03 -0.01 -0.08 0.01 -0.00 -0.03 30 7 0.01 -0.03 0.01 0.03 -0.13 0.02 0.01 -0.04 0.01 31 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 32 1 0.00 -0.00 0.00 0.01 -0.00 0.02 0.01 -0.01 0.01 33 1 -0.00 0.01 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 34 1 0.01 0.02 -0.00 0.03 0.10 -0.00 0.02 0.04 0.00 35 1 0.01 -0.02 -0.01 0.03 -0.04 -0.05 0.01 -0.01 -0.01 36 1 -0.04 0.17 -0.01 -0.16 0.66 -0.03 -0.06 0.24 -0.02 37 1 0.03 0.07 -0.11 0.11 0.24 -0.43 0.04 0.09 -0.15 38 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 39 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 40 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.02 0.00 43 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 -0.02 -0.02 44 7 -0.00 0.00 -0.00 -0.01 0.02 -0.01 0.01 -0.06 0.01 45 6 0.00 -0.01 0.00 0.01 -0.07 0.02 -0.03 0.20 -0.05 46 6 -0.00 0.00 -0.00 -0.02 0.02 -0.02 0.06 -0.05 0.05 47 7 0.00 0.01 0.00 0.03 0.04 0.01 -0.07 -0.11 -0.04 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 49 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 50 1 -0.00 -0.00 0.00 -0.02 -0.02 0.00 0.06 0.06 -0.00 51 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.01 0.02 0.00 52 1 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.01 -0.12 0.01 53 1 -0.02 -0.03 -0.01 -0.10 -0.21 -0.06 0.28 0.59 0.17 54 1 -0.02 0.00 -0.02 -0.15 0.01 -0.11 0.46 -0.00 0.34 55 30 -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 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 58 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 59 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 60 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 61 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 62 7 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 63 1 0.01 -0.04 0.04 -0.00 0.01 -0.01 -0.00 -0.00 0.00 64 1 0.00 0.00 -0.04 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 65 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 66 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 67 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 68 1 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 69 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 70 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 71 7 -0.09 0.01 0.13 0.03 -0.00 -0.04 0.00 -0.00 -0.01 72 1 -0.46 0.43 -0.01 0.14 -0.13 0.00 0.02 -0.02 0.00 73 1 0.37 -0.19 -0.31 -0.12 0.06 0.10 -0.02 0.01 0.01 74 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 75 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 76 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 77 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 78 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 79 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 80 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 81 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 82 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 83 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 84 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 85 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 86 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 88 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 89 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 90 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 91 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 154 155 156 A A A Frequencies -- 1145.8371 1152.6153 1161.5061 Red. masses -- 2.7425 3.8279 1.3987 Frc consts -- 2.1215 2.9962 1.1117 IR Inten -- 26.1271 20.4486 21.1453 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 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 16 -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 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 20 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 7 -0.01 0.01 -0.00 0.14 -0.23 0.02 0.01 -0.01 -0.00 22 6 0.01 -0.02 0.00 -0.14 0.33 -0.05 -0.03 -0.01 0.00 23 6 0.00 -0.00 0.00 -0.02 -0.05 -0.02 0.01 0.00 -0.00 24 8 0.00 -0.00 0.00 0.05 -0.04 0.01 0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.00 0.06 0.02 0.01 0.01 0.02 -0.01 26 6 0.00 0.00 0.00 -0.02 -0.03 -0.04 0.01 -0.04 -0.00 27 7 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.10 -0.03 28 6 0.00 -0.00 -0.00 -0.01 -0.00 0.04 0.01 -0.00 -0.02 29 6 -0.00 0.00 0.00 0.00 0.01 -0.01 0.03 -0.11 0.00 30 7 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.04 0.04 31 1 -0.01 0.02 -0.00 0.11 -0.42 0.00 0.02 0.02 -0.01 32 1 0.01 -0.01 0.01 -0.35 0.25 -0.21 0.01 0.03 0.02 33 1 0.00 0.01 -0.00 -0.02 -0.11 0.03 -0.02 0.02 0.00 34 1 0.01 0.01 0.00 -0.15 -0.32 -0.02 0.04 0.08 -0.01 35 1 0.00 -0.00 0.00 -0.02 0.04 0.02 -0.21 0.69 0.08 36 1 0.01 -0.02 -0.00 -0.03 -0.03 0.04 -0.04 0.31 -0.12 37 1 -0.00 -0.01 0.01 0.02 0.07 -0.09 -0.05 -0.40 0.37 38 7 -0.05 0.03 -0.17 -0.00 0.00 -0.01 -0.00 -0.00 0.00 39 6 -0.03 -0.02 0.27 -0.00 -0.00 0.02 0.00 0.00 -0.00 40 6 0.03 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 41 8 -0.02 -0.00 -0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 6 0.08 -0.02 -0.09 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 43 6 -0.03 0.07 0.01 -0.00 0.01 0.00 0.00 0.01 0.00 44 7 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 45 6 0.04 -0.03 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 46 6 -0.00 0.02 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 47 7 0.02 0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.00 48 1 -0.01 0.06 -0.32 -0.00 0.00 -0.02 -0.00 -0.00 0.00 49 1 -0.02 0.01 0.35 -0.00 0.00 0.02 -0.00 -0.00 -0.00 50 1 0.33 0.18 -0.07 0.02 0.01 -0.01 -0.01 -0.01 0.00 51 1 -0.37 -0.36 0.04 -0.03 -0.03 0.00 -0.00 -0.00 -0.00 52 1 -0.07 -0.24 -0.02 -0.01 -0.03 -0.00 -0.03 -0.09 -0.01 53 1 0.01 -0.05 0.04 0.00 0.01 0.01 -0.03 -0.03 -0.02 54 1 -0.03 0.02 -0.03 0.01 0.00 0.01 0.05 0.02 0.03 55 30 -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 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 58 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 60 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 61 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 62 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 63 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 64 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 65 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 66 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 67 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 68 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 69 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 70 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 71 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 72 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 73 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 74 6 0.00 0.00 -0.00 -0.02 -0.08 0.03 -0.00 -0.00 0.00 75 8 0.00 -0.00 0.00 -0.04 0.02 -0.00 -0.01 0.00 0.00 76 6 -0.00 -0.00 0.00 0.06 0.07 -0.03 0.00 0.00 -0.00 77 1 0.01 -0.01 -0.00 -0.16 0.22 -0.01 -0.01 0.01 0.00 78 1 -0.00 0.01 -0.00 0.04 -0.20 0.04 0.00 -0.01 0.00 79 1 0.01 -0.00 0.00 -0.15 0.08 -0.05 -0.01 0.00 -0.00 80 7 -0.00 0.00 -0.00 -0.03 0.04 0.02 -0.00 0.00 -0.00 81 1 -0.00 0.01 0.02 0.01 0.10 0.15 -0.00 0.01 0.01 82 1 0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 -0.01 -0.00 83 6 0.00 -0.02 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 84 8 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 85 6 -0.03 0.03 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 86 1 0.09 -0.08 0.10 0.00 -0.00 0.00 -0.00 0.00 -0.00 87 1 -0.04 -0.01 -0.13 -0.00 -0.00 -0.00 0.00 -0.00 0.00 88 1 0.13 -0.03 0.15 0.01 -0.00 0.01 -0.00 0.00 -0.00 89 7 0.01 0.01 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 90 1 -0.08 -0.18 0.09 -0.00 -0.01 0.00 0.00 0.00 -0.00 91 1 -0.00 0.06 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 157 158 159 A A A Frequencies -- 1163.5095 1188.3476 1200.4022 Red. masses -- 1.4569 1.2295 1.3082 Frc consts -- 1.1620 1.0230 1.1107 IR Inten -- 37.3490 6.6094 2.3620 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.00 0.09 0.00 0.00 -0.01 3 6 0.00 -0.00 0.00 0.02 -0.00 0.01 -0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 -0.03 -0.05 -0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 0.02 -0.00 -0.02 -0.00 0.00 0.00 6 16 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 7 1 -0.00 -0.00 -0.00 0.09 -0.05 -0.01 -0.03 0.02 -0.00 8 1 0.00 0.00 0.00 0.03 0.45 -0.04 -0.01 -0.05 0.00 9 1 -0.00 -0.00 -0.00 -0.55 -0.20 -0.02 0.06 0.02 -0.00 10 1 0.00 0.00 0.00 0.56 0.23 0.03 -0.07 -0.02 -0.01 11 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.03 12 6 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.03 0.07 0.08 13 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.03 -0.01 -0.02 14 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.00 -0.04 15 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 16 16 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 17 1 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.14 -0.01 18 1 -0.00 0.00 -0.00 -0.03 0.01 -0.03 -0.25 0.05 -0.25 19 1 0.00 0.00 0.00 0.04 0.05 0.02 0.37 0.45 0.20 20 1 0.00 0.00 -0.00 -0.04 -0.04 -0.03 -0.34 -0.36 -0.22 21 7 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 -0.01 -0.00 0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 24 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 27 7 -0.00 0.01 -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 6 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 30 7 -0.00 -0.01 0.01 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 0.01 -0.00 32 1 -0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.02 0.02 33 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.05 0.01 34 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.02 0.04 -0.00 35 1 -0.03 0.09 0.01 0.00 -0.00 -0.00 0.01 -0.04 -0.01 36 1 -0.02 0.05 -0.02 0.00 0.00 -0.00 -0.00 0.02 -0.01 37 1 -0.00 -0.05 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.01 38 7 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 6 -0.02 -0.01 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 40 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 41 8 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 6 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 43 6 -0.01 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 7 0.07 0.08 0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 45 6 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 6 -0.05 -0.11 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 7 -0.05 -0.02 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 49 1 0.02 0.02 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 50 1 0.07 0.05 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 51 1 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 52 1 0.25 0.70 0.10 -0.00 -0.00 -0.00 0.00 0.00 -0.00 53 1 0.22 0.24 0.14 -0.00 -0.00 -0.00 0.00 0.00 0.00 54 1 -0.38 -0.16 -0.26 -0.00 0.00 -0.00 0.00 -0.00 0.00 55 30 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 56 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 57 8 -0.00 0.00 0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 58 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.01 -0.01 60 1 -0.00 0.00 -0.00 -0.03 0.01 -0.02 0.01 -0.00 0.00 61 1 0.00 0.00 0.00 0.02 0.01 0.04 -0.00 -0.00 -0.01 62 7 -0.00 0.00 0.00 -0.01 0.03 0.02 0.00 -0.00 -0.00 63 1 0.00 -0.00 0.00 0.02 -0.10 0.10 -0.00 0.01 -0.01 64 1 0.00 0.00 -0.00 -0.01 0.02 -0.15 0.00 -0.00 0.02 65 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 66 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.02 67 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 68 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.01 0.01 69 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.02 -0.02 70 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.03 71 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.05 72 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.15 0.16 -0.00 73 1 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.21 -0.11 -0.15 74 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 75 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 76 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 77 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 78 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 79 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 80 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 81 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 82 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 83 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 84 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 85 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 86 1 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 87 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 88 1 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 89 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 90 1 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 91 1 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 160 161 162 A A A Frequencies -- 1202.0759 1216.2912 1269.1864 Red. masses -- 1.4353 1.7435 1.3331 Frc consts -- 1.2220 1.5196 1.2652 IR Inten -- 11.3258 37.8312 64.8732 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.04 -0.05 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.01 -0.01 3 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.02 -0.01 6 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 7 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.52 -0.26 0.03 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.41 -0.25 0.17 9 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.37 0.13 0.06 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.37 0.11 0.06 11 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 18 1 -0.03 0.00 -0.03 0.00 -0.00 0.00 -0.01 -0.01 -0.00 19 1 0.04 0.05 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 -0.04 -0.04 -0.02 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 21 7 -0.05 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 0.10 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 23 6 -0.04 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 24 8 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.03 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 26 6 0.07 -0.05 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 7 -0.01 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 28 6 -0.02 -0.02 0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 30 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 31 1 -0.08 -0.10 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.28 -0.25 -0.24 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.23 0.54 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.23 -0.45 0.03 -0.00 -0.01 0.00 0.00 -0.00 0.00 35 1 -0.07 0.24 0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 -0.00 -0.12 0.10 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 0.04 0.08 -0.13 -0.00 0.00 0.00 -0.00 -0.00 0.01 38 7 0.00 -0.00 0.00 -0.08 0.04 -0.07 0.00 -0.00 -0.00 39 6 -0.00 0.00 -0.00 0.13 -0.03 0.07 -0.00 -0.00 0.00 40 6 0.00 -0.00 0.00 -0.02 0.03 -0.00 0.00 -0.00 -0.00 41 8 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 42 6 -0.00 -0.00 0.00 -0.01 0.03 -0.01 -0.00 0.00 0.00 43 6 -0.00 0.00 -0.00 0.03 -0.11 0.03 0.00 -0.00 -0.00 44 7 0.00 -0.00 0.00 -0.02 0.02 -0.01 -0.00 -0.00 0.00 45 6 0.00 0.00 0.00 -0.05 -0.00 -0.04 -0.00 0.00 -0.00 46 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 47 7 0.00 -0.00 0.00 -0.01 0.05 -0.01 -0.00 0.00 -0.00 48 1 0.00 0.00 0.00 -0.07 0.16 0.07 0.00 -0.00 -0.00 49 1 0.00 0.00 -0.00 -0.16 -0.22 0.43 0.00 0.00 -0.00 50 1 0.00 0.00 -0.00 -0.39 -0.25 0.18 0.00 0.00 -0.00 51 1 -0.00 -0.00 0.00 0.43 0.24 -0.14 0.00 -0.00 -0.00 52 1 -0.00 -0.00 -0.00 0.03 0.20 -0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.13 -0.09 -0.08 -0.00 0.00 -0.00 54 1 -0.00 0.00 -0.00 0.19 0.02 0.13 0.00 -0.00 0.00 55 30 -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 -0.10 0.04 -0.02 57 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.03 0.04 58 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.02 59 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.08 0.09 0.12 60 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.02 61 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.04 0.15 62 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 63 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 64 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.06 65 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 66 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 67 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 68 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 69 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 70 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 71 7 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 72 1 -0.02 0.02 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 73 1 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.02 -0.01 -0.01 74 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 75 8 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 76 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 77 1 0.03 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 78 1 -0.01 0.04 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 79 1 0.03 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 80 7 0.02 0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 81 1 0.00 -0.03 -0.07 -0.00 0.00 0.00 -0.00 -0.00 -0.00 82 1 -0.02 0.08 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 83 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 84 8 -0.00 0.00 0.00 0.03 -0.03 0.00 -0.00 0.00 -0.00 85 6 -0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 86 1 0.00 -0.00 0.00 0.02 -0.04 0.01 -0.00 0.00 -0.00 87 1 -0.00 0.00 -0.00 -0.02 -0.01 -0.05 0.00 -0.00 0.00 88 1 0.00 -0.00 0.00 0.05 -0.01 0.05 -0.00 0.00 -0.00 89 7 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 90 1 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 0.00 -0.00 91 1 -0.00 0.00 -0.00 0.02 -0.04 0.04 -0.00 0.00 -0.00 163 164 165 A A A Frequencies -- 1271.4717 1276.4934 1277.6470 Red. masses -- 1.9743 1.9051 1.2202 Frc consts -- 1.8805 1.8290 1.1736 IR Inten -- 25.9408 17.5144 48.6127 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 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 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 9 1 0.01 0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 10 1 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 11 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.02 0.03 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.03 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.01 14 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.08 -0.02 16 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 17 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.05 0.29 -0.01 18 1 -0.01 -0.02 0.00 0.01 0.01 -0.00 0.28 0.39 -0.06 19 1 -0.01 -0.02 -0.01 0.02 0.02 0.01 0.39 0.42 0.18 20 1 -0.02 -0.02 -0.00 0.01 0.02 0.00 0.33 0.42 0.08 21 7 0.05 0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 23 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 25 6 -0.04 0.03 0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 0.06 -0.12 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 27 7 -0.00 -0.03 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 6 0.03 -0.09 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.01 0.00 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 7 -0.06 0.11 0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 1 0.15 0.43 -0.15 -0.00 -0.01 0.00 0.00 0.01 -0.01 32 1 0.23 0.33 0.04 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 33 1 0.12 0.18 -0.03 -0.00 0.00 0.00 0.01 0.02 -0.00 34 1 0.00 0.35 -0.06 0.00 -0.01 0.00 0.00 0.01 -0.00 35 1 -0.09 0.21 0.07 0.00 -0.01 -0.00 0.00 -0.01 0.00 36 1 0.01 0.01 -0.04 -0.00 0.01 -0.00 -0.00 0.02 -0.01 37 1 0.09 0.27 -0.38 -0.00 -0.01 0.02 0.00 0.01 -0.01 38 7 0.00 -0.00 -0.00 0.02 -0.02 -0.01 -0.00 0.00 0.00 39 6 -0.00 -0.00 0.00 -0.05 -0.02 0.05 0.00 0.00 -0.00 40 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.00 0.00 0.00 41 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 6 -0.00 0.00 0.00 -0.03 0.05 0.01 0.00 -0.00 -0.00 43 6 -0.00 -0.01 -0.00 -0.02 -0.15 -0.02 0.00 0.00 0.00 44 7 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 45 6 -0.00 -0.01 -0.00 -0.04 -0.11 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.03 -0.01 0.02 -0.00 0.00 -0.00 47 7 0.00 0.01 0.00 0.00 0.16 -0.02 -0.00 -0.00 0.00 48 1 0.00 -0.00 -0.01 0.04 -0.08 -0.19 -0.00 0.00 0.01 49 1 0.01 0.00 -0.00 0.31 0.24 -0.25 -0.01 -0.01 0.01 50 1 0.01 0.01 -0.00 0.40 0.39 -0.01 -0.01 -0.01 0.00 51 1 0.01 0.01 -0.00 0.16 0.07 -0.04 -0.00 -0.00 0.00 52 1 -0.00 0.00 -0.00 0.03 0.22 0.00 -0.00 -0.01 -0.00 53 1 0.01 0.01 0.01 0.10 0.03 0.06 -0.00 0.00 -0.00 54 1 0.01 0.00 0.00 0.40 0.04 0.29 -0.01 -0.00 -0.01 55 30 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 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 58 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 59 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 60 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 61 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 62 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 63 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 64 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 65 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 66 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.02 67 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 68 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.01 -0.02 69 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 70 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.04 71 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 72 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 73 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 -0.03 -0.04 74 6 -0.03 -0.12 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 75 8 -0.04 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 76 6 0.03 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 77 1 -0.14 0.14 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 78 1 0.01 -0.02 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 79 1 -0.15 0.05 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 80 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 82 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 83 6 -0.00 0.00 0.00 -0.01 0.01 0.04 0.00 -0.00 -0.00 84 8 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 85 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 86 1 -0.00 0.00 -0.00 -0.04 0.04 -0.02 0.00 -0.00 0.00 87 1 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 88 1 -0.00 0.00 -0.00 -0.06 0.01 -0.04 0.00 -0.00 0.00 89 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 90 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 91 1 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 166 167 168 A A A Frequencies -- 1287.7009 1289.8346 1294.9790 Red. masses -- 1.4359 2.1751 1.5511 Frc consts -- 1.4029 2.1320 1.5325 IR Inten -- 33.1488 98.5906 44.6386 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.03 -0.04 0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.01 -0.05 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.10 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.35 0.17 -0.05 -0.01 0.00 -0.00 0.00 -0.00 0.00 8 1 0.10 0.21 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 0.60 0.24 0.11 0.02 0.01 0.00 -0.01 -0.00 -0.00 10 1 0.50 0.09 0.10 0.01 0.00 0.00 -0.01 -0.00 -0.00 11 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 14 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 18 1 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.01 19 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 20 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 21 7 0.00 0.00 -0.00 -0.05 -0.05 0.02 0.01 0.01 -0.01 22 6 0.00 -0.00 -0.00 -0.05 0.03 0.01 0.03 0.02 0.02 23 6 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.02 -0.01 24 8 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.04 -0.02 -0.02 -0.01 -0.03 26 6 -0.00 0.00 0.00 0.02 -0.11 0.00 0.00 -0.05 0.07 27 7 -0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 -0.03 0.05 28 6 -0.00 0.00 0.00 0.04 -0.11 -0.02 0.03 -0.08 -0.01 29 6 -0.00 0.00 0.00 0.01 0.02 -0.04 -0.02 0.10 -0.01 30 7 0.00 -0.00 -0.00 -0.05 0.11 0.04 0.03 0.03 -0.09 31 1 0.00 0.01 -0.00 -0.18 -0.57 0.20 0.04 0.11 -0.05 32 1 -0.00 0.00 -0.00 -0.02 -0.15 0.11 -0.21 -0.03 -0.16 33 1 0.00 0.01 -0.00 -0.09 -0.08 0.01 0.08 0.35 -0.02 34 1 -0.00 -0.00 0.00 0.14 0.38 -0.03 0.07 0.00 0.03 35 1 0.00 -0.00 -0.00 -0.04 0.08 0.04 0.07 -0.27 0.01 36 1 -0.00 0.00 -0.00 -0.02 0.27 -0.15 -0.07 0.62 -0.23 37 1 -0.00 -0.00 0.01 0.04 0.15 -0.19 -0.11 -0.19 0.39 38 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 39 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 40 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 41 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 46 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 47 7 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 49 1 -0.00 -0.00 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-0.00 -0.00 0.00 -0.00 -0.00 68 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 69 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 70 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 71 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 72 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 73 1 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 74 6 -0.00 -0.00 0.00 0.05 0.18 -0.06 -0.01 -0.05 0.02 75 8 -0.00 0.00 -0.00 0.04 -0.03 0.00 -0.01 0.01 -0.00 76 6 0.00 0.00 -0.00 -0.04 -0.04 0.01 0.01 0.01 -0.00 77 1 -0.00 0.00 0.00 0.19 -0.19 -0.03 -0.05 0.05 0.01 78 1 0.00 -0.00 -0.00 -0.02 -0.00 0.04 0.00 0.00 -0.01 79 1 -0.00 0.00 -0.00 0.21 -0.07 0.03 -0.05 0.02 -0.01 80 7 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.01 81 1 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 -0.01 -0.01 82 1 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.05 0.03 83 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 84 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 85 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 86 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 87 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 88 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 89 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 90 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 91 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 -- 1301.3117 1303.7133 1315.5081 Red. masses -- 1.5516 2.3157 1.9966 Frc consts -- 1.5481 2.3189 2.0357 IR Inten -- 5.9010 202.1840 140.1381 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 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 16 -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 -0.01 0.01 -0.00 8 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.00 10 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 11 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.11 -0.01 12 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.06 0.01 -0.07 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.02 14 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.02 15 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 16 16 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.22 -0.64 0.05 18 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.06 -0.17 0.15 19 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.16 0.13 0.03 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.24 0.30 0.09 21 7 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 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 27 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 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0.03 -0.00 0.03 -0.00 -0.00 0.00 -0.00 47 7 0.08 -0.02 0.06 0.02 -0.05 0.02 0.00 -0.00 0.00 48 1 -0.03 0.05 0.11 0.12 -0.20 -0.66 -0.00 0.00 0.00 49 1 -0.01 0.01 0.16 -0.04 -0.10 -0.01 0.00 0.00 -0.00 50 1 0.08 0.05 -0.05 -0.13 -0.10 0.01 0.00 0.00 0.00 51 1 0.27 0.24 -0.04 0.14 0.07 -0.04 0.00 0.00 -0.00 52 1 -0.12 -0.21 -0.06 -0.03 -0.08 -0.02 -0.00 -0.00 -0.00 53 1 0.45 0.46 0.28 0.03 0.06 0.02 -0.00 -0.00 -0.00 54 1 -0.36 0.05 -0.27 -0.17 0.01 -0.13 -0.00 0.00 -0.00 55 30 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 56 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 57 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 58 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 60 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 62 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 63 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 64 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 65 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.10 0.21 -0.03 66 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 0.01 0.04 67 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.05 -0.02 68 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.27 0.02 0.14 69 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.08 0.01 70 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.20 0.02 0.21 71 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 72 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.03 -0.02 0.01 73 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.06 -0.03 -0.05 74 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 75 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 76 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 77 1 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 78 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 79 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 80 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 81 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 83 6 0.00 -0.01 -0.03 -0.03 0.07 0.26 -0.00 -0.00 -0.00 84 8 0.01 -0.01 0.00 -0.05 0.03 -0.04 0.00 -0.00 0.00 85 6 -0.01 0.01 0.01 0.04 -0.04 -0.04 -0.00 0.00 0.00 86 1 0.03 -0.03 0.02 -0.23 0.19 -0.16 0.00 -0.00 0.00 87 1 -0.01 -0.00 0.00 0.04 -0.01 -0.07 -0.00 0.00 0.00 88 1 0.04 -0.01 0.03 -0.31 0.08 -0.22 0.00 -0.00 0.00 89 7 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.00 0.00 -0.00 90 1 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 91 1 -0.00 -0.01 0.01 0.00 -0.02 0.01 -0.00 0.00 0.00 172 173 174 A A A Frequencies -- 1316.6802 1327.5187 1335.4467 Red. masses -- 1.4905 1.7660 1.4406 Frc consts -- 1.5224 1.8337 1.5138 IR Inten -- 1.7639 95.4203 23.4399 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 0.05 -0.01 0.03 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 0.06 -0.10 -0.02 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.02 -0.10 0.07 -0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 -0.02 0.03 0.01 0.00 -0.00 -0.00 6 16 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 0.17 -0.08 0.06 -0.00 0.00 -0.00 8 1 -0.00 -0.00 0.00 -0.42 0.54 -0.33 0.00 -0.00 0.00 9 1 0.00 0.00 0.00 0.28 0.13 -0.02 -0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.18 -0.14 0.03 0.00 0.00 -0.00 11 7 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.00 0.00 -0.00 -0.01 -0.03 0.01 -0.00 -0.00 0.00 18 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.05 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.05 -0.01 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.06 24 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 25 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.06 0.04 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.02 -0.00 27 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 28 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.05 0.00 29 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 30 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.03 31 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.11 -0.01 32 1 -0.00 0.00 -0.00 0.00 0.01 0.00 0.23 0.69 -0.06 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.32 0.48 -0.06 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.12 0.01 35 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.00 36 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.09 0.05 37 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.04 0.08 38 7 -0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 39 6 -0.04 -0.05 0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 40 6 0.04 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.10 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 43 6 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 44 7 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 45 6 0.03 0.08 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 46 6 -0.03 0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 47 7 0.00 -0.08 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 48 1 -0.02 0.04 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 49 1 0.60 0.43 -0.08 -0.00 -0.00 0.00 -0.00 0.00 0.01 50 1 0.01 0.05 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 51 1 0.48 0.22 -0.18 -0.00 -0.00 0.00 0.00 -0.00 -0.00 52 1 -0.02 -0.07 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 53 1 -0.15 -0.14 -0.11 -0.00 0.00 -0.00 -0.00 -0.00 0.00 54 1 -0.11 0.01 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 55 30 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 -0.14 0.06 -0.04 0.00 -0.00 0.00 57 8 0.00 -0.00 0.00 0.02 0.00 0.02 -0.00 -0.00 -0.00 58 6 0.00 -0.00 0.00 0.02 -0.02 -0.01 -0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.09 0.09 0.14 -0.00 -0.00 -0.00 60 1 0.00 -0.00 0.00 0.06 -0.03 0.01 -0.00 0.00 -0.00 61 1 0.00 0.00 0.00 0.06 0.05 0.16 -0.00 -0.00 -0.00 62 7 -0.00 0.00 -0.00 -0.01 0.06 -0.05 0.00 -0.00 0.00 63 1 0.00 0.00 0.00 -0.01 0.02 -0.03 0.00 -0.00 0.00 64 1 0.00 0.00 -0.00 0.00 0.06 -0.31 0.00 -0.00 0.00 65 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 66 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 67 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 68 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 69 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 70 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 71 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 72 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 73 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 74 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.09 -0.03 75 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 76 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 77 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.08 -0.08 -0.01 78 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.04 79 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.06 0.01 80 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.03 81 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 82 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.08 0.06 83 6 -0.00 -0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 84 8 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 85 6 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 86 1 0.02 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 87 1 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 88 1 0.03 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 89 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 90 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 91 1 -0.02 0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 175 176 177 A A A Frequencies -- 1347.4828 1357.0326 1358.6908 Red. masses -- 1.3448 1.5008 1.3795 Frc consts -- 1.4387 1.6284 1.5004 IR Inten -- 80.1085 35.8062 56.3234 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 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-0.00 -0.00 0.00 41 8 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 42 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 43 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 44 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 6 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 47 7 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 48 1 0.00 -0.00 -0.00 -0.01 0.02 0.02 -0.00 0.00 0.00 49 1 -0.00 -0.00 -0.00 0.02 0.04 0.23 0.00 0.00 0.01 50 1 -0.00 -0.00 0.00 0.08 0.05 -0.05 0.01 0.00 -0.00 51 1 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 52 1 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 53 1 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 54 1 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 0.00 55 30 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 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 58 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 59 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 60 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 61 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 62 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 63 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 64 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 65 6 0.05 0.08 -0.02 -0.00 -0.00 0.00 -0.02 -0.05 0.01 66 8 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 67 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 68 1 -0.10 -0.01 0.06 0.00 0.00 -0.00 0.05 -0.00 -0.03 69 1 -0.03 -0.06 0.02 0.00 0.00 -0.00 0.02 0.03 -0.00 70 1 -0.09 -0.00 0.07 0.00 0.00 -0.00 0.05 0.01 -0.04 71 7 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 72 1 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.03 -0.01 0.00 73 1 -0.03 0.01 0.02 -0.00 0.00 0.00 -0.05 0.03 0.03 74 6 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 76 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 77 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 78 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 79 1 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 80 7 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 81 1 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 82 1 0.00 -0.00 -0.00 0.04 -0.09 -0.05 -0.00 0.00 0.00 83 6 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 84 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 85 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 86 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 87 1 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 88 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 89 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 90 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 91 1 -0.00 -0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.00 178 179 180 A A A Frequencies -- 1359.7231 1366.2289 1382.6435 Red. masses -- 1.3780 1.2370 1.5706 Frc consts -- 1.5011 1.3604 1.7690 IR Inten -- 14.9907 37.4627 35.7087 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.09 -0.06 -0.02 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.02 -0.03 0.02 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 0.03 0.04 0.04 0.00 0.00 0.00 6 16 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 0.05 -0.00 -0.03 -0.00 0.00 -0.00 8 1 -0.00 -0.00 0.00 0.78 0.41 0.00 0.00 0.00 0.00 9 1 -0.00 -0.00 -0.00 0.01 0.03 -0.09 -0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 -0.38 -0.18 0.02 -0.00 -0.00 0.00 11 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 21 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.02 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 23 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 24 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 25 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 7 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 7 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 31 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.15 0.02 -0.11 0.00 0.00 0.00 0.01 0.00 0.00 33 1 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 34 1 0.09 0.11 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 35 1 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 36 1 0.01 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 37 1 0.01 0.01 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 7 -0.02 0.02 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.02 39 6 0.00 0.00 -0.11 -0.00 -0.00 -0.00 0.03 0.05 0.01 40 6 -0.01 -0.05 -0.00 0.00 -0.00 -0.00 0.04 0.13 -0.02 41 8 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.02 42 6 -0.03 -0.05 0.04 0.00 0.00 0.00 -0.09 -0.09 0.03 43 6 -0.00 0.04 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.01 44 7 0.02 -0.01 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 45 6 0.02 -0.00 0.02 0.00 -0.00 0.00 0.03 0.03 0.02 46 6 -0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.02 47 7 -0.02 0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 48 1 -0.03 0.07 0.07 -0.00 0.00 0.00 0.01 -0.01 -0.01 49 1 0.06 0.14 0.82 0.00 0.00 0.00 -0.45 -0.34 -0.15 50 1 0.30 0.18 -0.20 -0.00 -0.00 -0.00 0.47 0.31 -0.26 51 1 0.02 -0.02 0.01 -0.00 -0.00 0.00 0.29 0.11 -0.09 52 1 0.03 0.01 0.01 -0.00 -0.00 0.00 0.02 0.02 0.00 53 1 -0.02 -0.06 -0.02 -0.00 -0.00 0.00 -0.08 -0.11 -0.06 54 1 0.08 -0.02 0.06 -0.00 -0.00 -0.00 0.03 0.00 0.03 55 30 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 0.04 -0.01 0.01 0.00 -0.00 0.00 57 8 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 58 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 59 1 0.00 -0.00 0.00 -0.03 -0.01 -0.05 -0.00 -0.00 -0.00 60 1 0.00 -0.00 0.00 -0.04 0.01 -0.01 -0.00 0.00 -0.00 61 1 0.00 0.00 0.00 -0.03 -0.02 -0.04 -0.00 -0.00 -0.00 62 7 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 63 1 -0.00 -0.00 0.00 0.01 0.02 -0.02 0.00 -0.00 0.00 64 1 0.00 -0.00 0.00 -0.02 0.01 -0.08 -0.00 -0.00 0.00 65 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 66 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 67 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 68 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 69 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 70 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 71 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 72 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 73 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 74 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 75 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 76 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 77 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 78 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 79 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 80 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 81 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 82 1 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 83 6 0.00 0.01 0.06 0.00 0.00 0.00 -0.00 -0.01 -0.03 84 8 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 85 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 86 1 -0.05 0.02 -0.05 -0.00 0.00 -0.00 0.03 -0.02 0.02 87 1 0.00 -0.00 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.03 88 1 -0.05 0.02 -0.05 -0.00 0.00 -0.00 0.03 -0.01 0.02 89 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.05 0.01 90 1 0.01 0.03 -0.01 0.00 0.00 -0.00 -0.03 -0.06 0.02 91 1 0.00 0.05 -0.09 -0.00 0.00 0.00 -0.02 -0.15 0.25 181 182 183 A A A Frequencies -- 1389.9039 1390.0900 1392.9276 Red. masses -- 1.5469 2.6369 3.2479 Frc consts -- 1.7606 3.0022 3.7129 IR Inten -- 21.4206 130.1640 170.0471 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 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 16 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 0.01 -0.00 0.00 8 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 10 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 11 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.08 -0.05 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.28 -0.25 0.11 14 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.05 15 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.04 0.02 16 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.10 0.03 18 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.17 0.16 -0.36 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.25 0.17 0.01 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 0.21 -0.08 21 7 0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.00 0.00 -0.00 22 6 0.02 -0.10 0.03 0.01 -0.04 0.01 0.00 -0.00 0.00 23 6 0.03 0.01 0.08 0.01 0.01 0.04 -0.00 -0.00 -0.00 24 8 -0.03 0.02 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 25 6 0.03 0.08 -0.00 0.01 0.03 -0.00 0.00 0.00 -0.00 26 6 -0.02 0.02 0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 27 7 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 28 6 0.01 -0.05 0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 29 6 0.02 -0.01 -0.04 0.01 -0.00 -0.02 0.00 -0.00 -0.00 30 7 -0.02 0.03 0.03 -0.01 0.01 0.02 -0.00 0.00 0.00 31 1 -0.00 -0.06 -0.02 -0.00 -0.03 -0.01 -0.00 -0.00 -0.00 32 1 -0.16 0.59 -0.39 -0.07 0.25 -0.16 0.00 0.00 -0.00 33 1 -0.17 -0.22 0.05 -0.07 -0.09 0.02 -0.00 -0.00 0.00 34 1 -0.25 -0.40 -0.02 -0.10 -0.17 -0.01 -0.00 -0.00 0.00 35 1 0.01 -0.05 -0.03 0.01 -0.02 -0.01 0.00 -0.00 -0.00 36 1 -0.02 0.13 -0.05 -0.01 0.06 -0.02 -0.00 0.00 -0.00 37 1 0.02 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.00 38 7 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.00 0.00 0.00 39 6 0.02 0.03 0.02 -0.08 -0.12 -0.07 -0.00 -0.00 -0.00 40 6 -0.04 -0.06 0.01 0.15 0.24 -0.05 0.00 0.00 -0.00 41 8 0.00 0.01 0.00 -0.02 -0.03 -0.01 -0.00 -0.00 0.00 42 6 -0.01 -0.01 -0.00 0.05 0.03 0.00 0.00 0.00 0.00 43 6 0.00 -0.01 0.00 -0.01 0.04 -0.01 0.00 -0.00 0.00 44 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 45 6 0.00 0.01 0.00 -0.01 -0.04 -0.01 0.00 0.00 0.00 46 6 -0.01 0.01 -0.00 0.02 -0.03 0.02 -0.00 0.00 -0.00 47 7 0.00 -0.01 0.00 -0.01 0.04 -0.01 0.00 -0.00 0.00 48 1 0.00 -0.01 -0.02 -0.00 0.06 0.08 -0.00 0.00 0.00 49 1 -0.07 -0.05 -0.05 0.29 0.21 0.24 0.00 0.00 0.00 50 1 0.06 0.05 -0.02 -0.24 -0.17 0.08 0.00 0.00 0.00 51 1 0.04 0.02 -0.02 -0.20 -0.09 0.07 -0.00 -0.00 0.00 52 1 0.00 0.02 -0.00 -0.00 -0.05 0.01 0.00 0.00 -0.00 53 1 -0.02 -0.01 -0.01 0.07 0.06 0.05 -0.00 -0.00 -0.00 54 1 -0.01 0.01 -0.01 0.03 -0.03 0.02 -0.00 0.00 -0.00 55 30 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 60 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 62 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 63 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 64 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 65 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 66 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 67 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 68 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.01 0.01 69 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 70 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.03 71 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.12 0.10 -0.02 72 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.12 0.08 -0.03 73 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.51 0.26 0.33 74 6 -0.01 0.03 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 75 8 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 76 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 77 1 0.04 -0.04 0.01 0.02 -0.02 0.01 0.00 -0.00 0.00 78 1 -0.00 -0.05 0.03 -0.00 -0.02 0.01 -0.00 -0.00 0.00 79 1 0.05 -0.05 -0.00 0.02 -0.02 -0.00 0.00 -0.00 -0.00 80 7 -0.00 -0.01 -0.03 -0.00 -0.01 -0.01 0.00 0.00 0.00 81 1 -0.01 -0.02 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.00 82 1 0.08 -0.13 -0.08 0.03 -0.06 -0.04 -0.00 0.00 0.00 83 6 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 84 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 85 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 86 1 -0.00 0.00 -0.00 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 87 1 -0.00 -0.00 -0.00 0.00 0.01 -0.04 0.00 0.00 -0.00 88 1 -0.00 -0.00 0.01 0.00 0.02 -0.05 -0.00 0.00 -0.00 89 7 0.01 0.03 -0.01 -0.06 -0.10 0.03 -0.00 -0.00 0.00 90 1 0.01 0.02 -0.01 -0.04 -0.08 0.03 0.00 0.00 -0.00 91 1 0.02 0.07 -0.12 -0.07 -0.29 0.49 -0.00 -0.00 0.00 184 185 186 A A A Frequencies -- 1399.2810 1402.5048 1419.4313 Red. masses -- 3.2222 3.5489 2.8118 Frc consts -- 3.7172 4.1129 3.3378 IR Inten -- 26.2772 9.7712 107.4757 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 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 16 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 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 7 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.05 0.02 22 6 -0.02 0.02 -0.03 -0.00 -0.00 -0.00 -0.05 0.06 -0.10 23 6 -0.03 -0.02 -0.12 0.00 0.00 0.01 0.05 0.09 0.29 24 8 0.03 -0.02 0.02 -0.00 0.00 -0.00 -0.02 0.01 -0.03 25 6 0.02 -0.07 -0.02 0.00 -0.00 -0.00 -0.02 -0.12 0.00 26 6 -0.10 0.19 0.17 -0.00 0.00 0.00 -0.02 0.05 0.06 27 7 0.03 0.02 -0.08 0.00 0.00 -0.00 0.01 0.01 -0.02 28 6 0.04 -0.10 -0.04 0.00 -0.00 -0.00 0.01 0.00 -0.03 29 6 0.08 -0.09 -0.13 0.00 -0.00 -0.00 0.01 -0.03 -0.02 30 7 -0.08 0.06 0.16 -0.00 0.00 0.00 -0.01 0.00 0.03 31 1 0.01 0.05 -0.02 0.00 0.00 -0.00 0.03 0.10 -0.01 32 1 0.32 -0.13 0.30 -0.00 0.01 -0.00 -0.09 -0.18 -0.04 33 1 0.12 0.34 0.00 0.00 0.01 0.00 0.23 0.50 -0.03 34 1 -0.09 -0.45 0.05 -0.01 -0.01 -0.00 0.12 0.20 -0.02 35 1 0.11 -0.19 -0.14 0.00 -0.00 -0.00 0.03 -0.05 -0.04 36 1 0.00 0.22 -0.14 -0.00 0.01 -0.00 0.02 -0.02 -0.02 37 1 0.11 -0.08 -0.19 0.00 0.00 -0.01 0.02 -0.01 -0.05 38 7 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 39 6 0.00 0.00 -0.00 0.03 0.02 0.07 -0.00 0.00 0.00 40 6 -0.00 -0.00 0.00 -0.02 -0.04 0.01 0.00 0.00 -0.00 41 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 42 6 -0.00 -0.00 -0.00 -0.04 -0.10 0.00 -0.00 0.00 0.00 43 6 0.00 -0.00 0.00 -0.04 0.29 -0.07 0.00 -0.00 0.00 44 7 0.00 -0.00 0.00 0.07 -0.02 0.06 -0.00 0.00 -0.00 45 6 0.00 0.00 -0.00 -0.01 -0.13 0.01 0.00 0.00 -0.00 46 6 -0.00 0.00 -0.00 0.06 -0.18 0.06 -0.00 0.00 -0.00 47 7 0.00 -0.00 0.00 -0.09 0.16 -0.09 0.00 -0.00 0.00 48 1 -0.00 -0.00 -0.00 -0.00 -0.03 -0.06 0.00 0.00 -0.01 49 1 -0.00 -0.00 0.01 -0.01 -0.05 -0.25 -0.01 -0.01 -0.02 50 1 0.01 0.00 -0.00 -0.28 -0.28 -0.05 0.02 0.01 -0.01 51 1 -0.00 -0.01 -0.00 0.39 0.29 -0.12 0.00 -0.01 -0.00 52 1 0.00 0.01 0.00 0.00 -0.35 0.04 0.00 0.01 0.00 53 1 -0.02 -0.02 -0.01 0.24 0.14 0.15 -0.02 -0.01 -0.00 54 1 0.01 0.00 0.01 0.11 -0.21 0.10 0.00 0.00 0.00 55 30 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 60 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 63 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 64 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 65 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 66 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 67 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 68 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 69 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 70 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 71 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 72 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 73 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 74 6 0.00 -0.01 0.00 0.00 0.00 -0.00 0.02 0.03 -0.01 75 8 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 76 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 77 1 -0.02 0.02 -0.00 0.00 -0.00 0.00 0.03 -0.02 -0.02 78 1 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.02 79 1 -0.02 0.02 -0.00 0.00 -0.00 0.00 0.05 0.01 0.01 80 7 0.00 0.02 0.05 -0.00 -0.00 -0.00 -0.01 -0.05 -0.12 81 1 0.02 0.04 0.05 -0.00 -0.00 -0.00 -0.03 -0.07 -0.14 82 1 -0.10 0.18 0.12 0.01 -0.01 -0.01 0.26 -0.45 -0.31 83 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 84 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 85 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 86 1 0.01 0.00 0.01 0.01 0.00 0.02 0.03 0.02 0.05 87 1 -0.00 -0.00 0.01 -0.00 -0.00 0.02 0.00 0.01 0.06 88 1 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.01 -0.03 0.06 89 7 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 90 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 91 1 0.00 0.00 -0.00 0.01 0.05 -0.07 -0.00 -0.00 0.01 187 188 189 A A A Frequencies -- 1423.0073 1423.6550 1423.7871 Red. masses -- 1.2621 1.2428 1.2419 Frc consts -- 1.5057 1.4841 1.4833 IR Inten -- 46.6817 25.2177 27.9870 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.02 -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 16 -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 -0.05 0.03 -0.01 0.00 -0.00 0.00 8 1 0.00 -0.00 0.00 0.05 0.03 0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 10 1 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 11 7 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.02 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 18 1 0.03 0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 20 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 7 -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 -0.01 -0.01 0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 7 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 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 7 -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 -0.06 0.01 32 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.07 -0.03 33 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 35 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 40 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 42 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 45 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 46 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 47 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 49 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 50 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 51 1 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 30 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 0.03 -0.01 0.00 -0.00 0.00 -0.00 57 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 6 0.00 -0.00 0.00 -0.12 0.03 -0.07 0.00 -0.00 0.00 59 1 -0.00 0.00 -0.00 0.29 -0.31 0.45 -0.00 0.00 -0.00 60 1 -0.00 0.00 -0.00 0.39 -0.16 0.14 -0.00 0.00 -0.00 61 1 -0.00 -0.00 -0.00 0.60 0.14 0.09 -0.00 -0.00 -0.00 62 7 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 63 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 64 1 0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 0.00 -0.00 65 6 0.02 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 66 8 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 67 6 -0.09 -0.10 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 68 1 0.14 0.40 -0.45 0.00 0.00 -0.00 -0.00 -0.00 0.00 69 1 0.21 0.39 -0.10 0.00 0.00 -0.00 -0.00 -0.00 0.00 70 1 0.53 0.32 0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.00 71 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 72 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 73 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 74 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.01 75 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 76 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.13 0.05 77 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.35 -0.46 78 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.39 -0.22 79 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.62 0.11 80 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 81 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 82 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 83 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 84 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 86 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 87 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 88 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 89 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 90 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 91 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 190 191 192 A A A Frequencies -- 1425.5250 1455.1072 1464.5163 Red. masses -- 1.2537 2.6896 2.6318 Frc consts -- 1.5010 3.3552 3.3257 IR Inten -- 42.4102 219.8244 27.7336 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 0.06 -0.02 0.01 -0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 0.02 -0.14 0.04 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.06 0.27 -0.13 0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 0.01 -0.05 -0.03 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 -0.02 0.04 -0.02 0.00 -0.00 0.00 6 16 -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 -0.18 0.08 -0.03 0.00 -0.00 -0.00 8 1 0.00 0.00 0.00 -0.01 0.46 -0.18 0.00 -0.00 0.00 9 1 -0.00 -0.00 -0.00 0.17 0.11 0.25 -0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 0.03 -0.32 0.13 0.00 -0.00 0.00 11 7 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 18 1 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 -0.02 0.01 0.03 0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 0.00 -0.00 21 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 24 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 27 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 29 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 30 7 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 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 33 1 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 34 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 35 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.04 0.01 36 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 37 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 38 7 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 39 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 40 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 41 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 43 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.11 -0.09 0.10 44 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 0.23 0.02 45 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.12 -0.00 -0.09 46 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.14 -0.02 47 7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.02 48 1 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 49 1 0.02 0.01 0.05 0.00 0.00 -0.00 0.01 0.02 0.01 50 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.10 0.08 -0.18 51 1 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.02 -0.28 -0.02 52 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.22 -0.78 -0.07 53 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.19 -0.00 54 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 -0.16 -0.03 55 30 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 -0.06 0.04 -0.00 0.00 -0.00 0.00 57 8 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 58 6 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 59 1 0.00 -0.00 0.00 -0.02 0.12 -0.02 0.00 -0.00 0.00 60 1 0.00 -0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 61 1 0.00 0.00 0.00 -0.09 0.01 0.08 0.00 -0.00 -0.00 62 7 0.00 -0.00 0.00 0.02 -0.09 0.08 -0.00 0.00 -0.00 63 1 0.00 -0.00 0.00 0.04 -0.13 0.11 -0.00 0.00 -0.00 64 1 0.00 -0.00 0.00 0.01 -0.08 0.52 0.00 0.00 -0.00 65 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 66 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 67 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 68 1 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 69 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 70 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 71 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 73 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 74 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 75 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 76 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 77 1 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 78 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 79 1 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 80 7 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 81 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 82 1 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 83 6 -0.00 0.01 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 84 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 85 6 -0.02 -0.00 -0.14 -0.00 -0.00 -0.00 -0.00 0.00 0.00 86 1 0.27 0.28 0.49 0.00 0.00 0.00 0.01 -0.01 0.00 87 1 -0.02 0.03 0.45 0.00 0.00 0.00 -0.00 -0.00 0.01 88 1 -0.08 -0.28 0.53 0.00 -0.00 0.00 0.01 0.00 -0.00 89 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 90 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 91 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 193 194 195 A A A Frequencies -- 1466.7197 1490.5262 1493.2076 Red. masses -- 2.5969 1.0538 1.0459 Frc consts -- 3.2915 1.3794 1.3740 IR Inten -- 29.9658 20.8737 11.3319 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 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 16 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 0.04 -0.00 0.00 8 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 9 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.01 11 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 17 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 21 7 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 23 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 -0.03 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 0.06 0.01 -0.16 0.00 -0.00 -0.00 0.00 0.00 -0.00 27 7 -0.08 0.22 0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 28 6 -0.03 -0.08 0.12 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 0.05 -0.15 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 30 7 -0.01 0.03 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.02 0.11 -0.02 -0.00 -0.00 -0.00 32 1 -0.01 0.02 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 33 1 0.14 -0.18 -0.11 -0.02 -0.01 0.01 0.00 -0.00 -0.00 34 1 0.18 0.13 0.11 -0.01 -0.00 -0.01 0.00 -0.00 0.00 35 1 0.25 -0.76 -0.16 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 -0.07 0.16 0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 0.06 -0.17 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 38 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 39 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 40 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 41 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 43 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 44 7 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 45 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 6 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 47 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 49 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 50 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 51 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 52 1 -0.01 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 53 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 54 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 55 30 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 56 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 58 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.04 59 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.21 0.36 60 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.29 0.50 -0.42 61 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.23 -0.48 62 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 63 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 64 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 65 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 66 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 67 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 68 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 69 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 70 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 71 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 72 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 73 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 74 6 0.00 0.00 -0.00 0.01 -0.02 -0.02 -0.00 0.00 0.00 75 8 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 76 6 -0.00 -0.00 0.00 -0.03 -0.01 -0.04 0.00 0.00 0.00 77 1 0.00 0.00 -0.01 -0.26 0.23 -0.12 0.00 -0.00 0.00 78 1 -0.00 -0.00 0.00 0.16 0.08 0.65 -0.00 -0.00 -0.00 79 1 0.01 0.00 0.00 0.62 -0.04 0.03 -0.00 0.00 -0.00 80 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 81 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 83 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 84 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 85 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 86 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 87 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 88 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 89 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 90 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 91 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 196 197 198 A A A Frequencies -- 1493.9569 1498.3628 1501.9893 Red. masses -- 1.0457 1.1225 1.0704 Frc consts -- 1.3751 1.4849 1.4228 IR Inten -- 10.2904 20.6535 15.2327 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.01 0.03 -0.02 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.01 -0.03 0.03 -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 0.04 -0.06 -0.00 -0.00 0.00 6 16 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 0.08 -0.03 0.02 -0.00 0.00 -0.00 8 1 -0.00 0.00 -0.00 -0.00 -0.09 0.02 0.00 0.00 0.00 9 1 0.00 -0.00 -0.00 -0.17 0.01 0.65 0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 0.13 -0.61 0.22 -0.00 0.00 -0.00 11 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.00 16 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 -0.01 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.09 0.06 0.12 0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.00 0.05 -0.08 0.13 -0.00 0.00 -0.00 21 7 -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 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 24 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 7 -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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 7 -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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 39 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 40 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 41 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 42 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.02 43 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 44 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 45 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 47 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 48 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.04 0.12 49 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 50 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.08 0.06 0.25 51 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.13 0.24 0.04 52 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.05 -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 -0.01 0.00 55 30 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 56 6 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 57 8 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 58 6 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 59 1 0.00 0.00 0.00 -0.00 -0.10 -0.04 0.00 0.00 0.00 60 1 0.00 0.00 -0.00 -0.09 -0.00 0.00 0.00 -0.00 -0.00 61 1 -0.00 -0.00 -0.00 0.05 -0.01 -0.04 -0.00 0.00 0.00 62 7 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 63 1 0.00 -0.00 0.00 -0.01 0.04 -0.03 0.00 -0.00 0.00 64 1 0.00 0.00 0.00 -0.00 0.01 -0.08 0.00 -0.00 0.00 65 6 -0.02 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 66 8 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 67 6 -0.03 0.00 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 68 1 0.37 -0.07 -0.26 -0.00 0.00 -0.00 0.00 -0.00 -0.00 69 1 0.39 -0.13 0.58 0.00 -0.00 0.00 0.00 0.00 0.00 70 1 -0.34 0.16 0.37 -0.00 0.00 0.01 -0.00 0.00 0.00 71 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 72 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 73 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 74 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 75 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 76 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 77 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 78 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 79 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 80 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 81 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 82 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 83 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.02 84 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 85 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.05 0.02 86 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.40 0.45 -0.03 87 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.28 0.44 -0.32 88 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.04 -0.14 0.25 89 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 90 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 91 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 199 200 201 A A A Frequencies -- 1504.4037 1504.7128 1506.7768 Red. masses -- 1.0798 1.1129 1.0997 Frc consts -- 1.4398 1.4847 1.4710 IR Inten -- 29.7248 21.8466 26.1458 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 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 -0.01 6 16 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 -0.15 0.07 -0.03 8 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 -0.05 0.04 9 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 0.08 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.06 0.02 11 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 16 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 18 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 19 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.02 0.04 20 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.03 0.04 21 7 0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 7 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 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 30 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 31 1 -0.05 -0.22 0.06 -0.00 -0.01 0.00 -0.00 -0.00 0.00 32 1 0.01 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 0.06 0.00 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 0.04 -0.01 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 38 7 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 39 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 40 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 41 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 6 -0.00 0.00 0.00 0.00 -0.06 -0.05 0.00 0.00 0.00 43 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 44 7 -0.00 -0.00 -0.00 0.01 0.03 0.01 0.00 -0.00 0.00 45 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 47 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 48 1 0.00 -0.00 -0.00 -0.01 0.01 0.05 0.00 -0.00 -0.00 49 1 0.00 0.00 -0.00 -0.01 -0.01 0.03 0.00 0.00 -0.00 50 1 -0.01 -0.01 -0.03 0.16 0.14 0.59 -0.00 -0.00 -0.00 51 1 0.02 -0.03 -0.01 -0.31 0.55 0.09 0.00 -0.00 -0.00 52 1 0.00 0.01 0.00 -0.02 -0.10 -0.01 0.00 0.00 0.00 53 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 54 1 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 0.00 0.00 55 30 -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 0.03 -0.01 0.02 57 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 58 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.05 59 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.59 0.12 60 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.50 -0.14 0.10 61 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.36 0.12 0.37 62 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 63 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 64 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.04 65 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 66 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 67 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 68 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 0.08 -0.01 69 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.07 0.01 70 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.06 0.07 71 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 72 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 73 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 74 6 -0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 75 8 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 76 6 0.04 -0.04 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 77 1 -0.48 0.07 0.46 -0.03 0.00 0.03 0.00 0.00 -0.00 78 1 0.12 0.54 0.07 0.01 0.03 0.00 -0.00 -0.00 0.00 79 1 -0.26 -0.30 -0.07 -0.02 -0.02 -0.00 0.00 0.00 0.00 80 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 81 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 82 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 83 6 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 84 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 85 6 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 86 1 -0.01 0.01 -0.00 0.18 -0.18 0.03 -0.00 0.00 0.00 87 1 0.01 0.02 -0.01 -0.14 -0.23 0.11 0.00 0.00 -0.00 88 1 0.01 -0.01 0.01 -0.07 0.07 -0.12 -0.00 -0.00 0.00 89 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 90 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 91 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 202 203 204 A A A Frequencies -- 1507.0833 1509.6974 1510.5016 Red. masses -- 1.0982 1.0986 1.1255 Frc consts -- 1.4696 1.4752 1.5130 IR Inten -- 18.1417 7.7043 5.4328 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 3 6 -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 -0.01 0.02 -0.00 0.00 -0.00 6 16 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 8 1 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.00 -0.00 -0.00 9 1 0.01 0.00 -0.04 0.04 -0.00 -0.16 -0.00 0.00 0.00 10 1 -0.01 0.03 -0.01 -0.04 0.15 -0.05 0.00 -0.00 0.00 11 7 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 12 6 -0.00 0.01 0.00 -0.00 0.02 -0.02 -0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 0.02 -0.02 0.00 -0.00 0.00 -0.00 14 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.01 0.01 -0.00 -0.08 -0.00 0.00 0.00 16 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 0.04 0.11 -0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 18 1 -0.02 -0.03 0.02 0.00 -0.02 0.02 -0.00 -0.00 -0.00 19 1 -0.05 0.03 0.06 -0.38 0.25 0.50 0.00 -0.00 -0.00 20 1 0.02 -0.05 0.06 0.20 -0.34 0.55 -0.00 0.00 -0.00 21 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 22 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 23 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 24 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.05 -0.01 26 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 27 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.02 30 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 31 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.02 33 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.49 -0.30 -0.37 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.41 -0.24 0.48 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.10 0.02 36 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 37 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.03 38 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 41 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 42 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 45 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 48 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 49 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 51 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 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 30 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 59 1 0.01 -0.10 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 60 1 -0.08 0.02 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 61 1 0.06 -0.02 -0.06 0.01 -0.00 -0.01 -0.00 0.00 0.00 62 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 63 1 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 64 1 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 65 6 -0.03 -0.03 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 66 8 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 67 6 0.05 -0.01 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 68 1 -0.38 0.47 -0.05 0.05 -0.07 0.01 -0.00 0.00 -0.00 69 1 -0.28 -0.44 0.04 0.04 0.06 -0.01 -0.00 -0.00 0.00 70 1 0.05 0.37 0.39 -0.01 -0.05 -0.05 0.00 0.00 0.00 71 7 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 72 1 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 73 1 -0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 74 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 75 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 76 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 77 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.00 -0.05 78 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.06 0.01 79 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.03 0.01 80 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 81 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 82 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 83 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 84 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 85 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 86 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.05 87 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.08 0.08 88 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.13 -0.01 -0.02 89 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 91 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 205 206 207 A A A Frequencies -- 1511.2398 1535.2816 1537.6024 Red. masses -- 1.0921 3.6368 2.7563 Frc consts -- 1.4695 5.0506 3.8394 IR Inten -- 11.7596 148.7429 363.0553 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 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 16 -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 0.02 -0.01 0.00 8 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 11 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 21 7 -0.00 -0.00 0.00 0.02 0.05 -0.01 -0.05 -0.13 0.04 22 6 0.00 -0.00 0.00 -0.02 -0.01 -0.01 0.04 0.03 0.01 23 6 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 24 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 6 0.01 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.00 0.01 26 6 0.00 0.00 -0.00 -0.02 -0.03 0.08 0.02 0.03 -0.08 27 7 -0.00 0.01 0.00 0.01 0.04 -0.05 -0.01 -0.05 0.05 28 6 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.03 29 6 0.00 -0.00 0.00 -0.04 -0.09 0.16 0.04 0.10 -0.16 30 7 0.00 0.00 -0.00 0.02 0.04 -0.09 -0.02 -0.04 0.09 31 1 0.00 0.01 -0.00 -0.05 -0.23 0.06 0.12 0.64 -0.17 32 1 -0.01 0.00 -0.01 0.02 0.02 0.01 -0.03 -0.05 -0.02 33 1 -0.10 0.05 0.07 0.04 0.09 -0.02 -0.03 -0.16 -0.00 34 1 -0.08 0.04 -0.09 0.00 -0.12 0.04 0.01 0.08 -0.01 35 1 0.01 -0.02 -0.00 0.02 0.03 -0.06 -0.03 -0.00 0.07 36 1 -0.00 -0.00 0.00 0.00 0.11 -0.07 -0.00 -0.10 0.07 37 1 0.00 -0.00 -0.00 0.05 0.24 -0.28 -0.05 -0.23 0.27 38 7 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 39 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 40 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 42 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 43 6 0.00 0.00 -0.00 0.11 -0.02 0.08 0.06 -0.01 0.04 44 7 0.00 0.00 0.00 -0.09 -0.02 -0.07 -0.05 -0.01 -0.04 45 6 -0.00 0.00 0.00 -0.02 0.04 -0.02 -0.01 0.02 -0.01 46 6 -0.00 -0.00 -0.00 0.25 -0.01 0.19 0.13 -0.01 0.10 47 7 -0.00 -0.00 -0.00 -0.13 0.02 -0.10 -0.07 0.01 -0.05 48 1 0.01 -0.01 -0.06 0.00 -0.00 -0.01 0.00 -0.00 -0.01 49 1 0.00 -0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.01 50 1 0.01 0.01 0.04 0.16 0.14 0.05 0.08 0.07 0.02 51 1 -0.02 0.04 0.01 -0.09 -0.06 -0.00 -0.04 -0.03 -0.00 52 1 -0.00 -0.01 -0.00 -0.09 0.03 -0.07 -0.05 0.02 -0.03 53 1 -0.00 -0.00 -0.00 -0.16 -0.11 -0.12 -0.08 -0.05 -0.06 54 1 -0.00 -0.00 -0.00 -0.50 -0.11 -0.36 -0.26 -0.06 -0.18 55 30 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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 58 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 59 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 60 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 61 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 62 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 63 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 64 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 65 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 66 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 67 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 68 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 69 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 70 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 71 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 72 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 73 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 74 6 0.00 0.00 -0.00 -0.02 -0.04 0.02 0.05 0.11 -0.05 75 8 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 76 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.01 77 1 -0.00 -0.00 0.01 0.02 0.02 -0.05 -0.05 -0.06 0.13 78 1 0.00 0.01 -0.00 -0.00 -0.05 0.03 0.01 0.13 -0.07 79 1 -0.01 -0.00 -0.00 0.05 0.04 0.01 -0.12 -0.10 -0.01 80 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 81 1 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 82 1 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 83 6 -0.00 -0.01 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 84 8 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 85 6 -0.06 -0.01 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 86 1 -0.02 -0.26 -0.24 -0.00 0.00 -0.00 -0.00 0.00 0.00 87 1 0.17 0.41 0.43 0.00 0.01 0.00 -0.00 -0.01 -0.01 88 1 0.66 -0.05 -0.10 0.01 -0.00 0.00 -0.01 0.00 0.00 89 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 90 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 91 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 208 209 210 A A A Frequencies -- 1539.9814 1551.7430 1582.9706 Red. masses -- 2.4111 2.0038 1.7257 Frc consts -- 3.3690 2.8428 2.5477 IR Inten -- 100.1706 469.3826 612.6794 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.18 0.10 0.00 -0.01 0.01 0.00 2 6 -0.00 0.00 0.00 0.06 -0.07 -0.02 0.01 -0.01 -0.00 3 6 0.00 -0.00 -0.00 -0.01 0.05 -0.01 -0.01 0.02 0.03 4 8 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 5 6 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 6 16 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 1 -0.01 0.01 -0.00 0.78 -0.32 0.18 0.06 -0.02 0.01 8 1 0.00 -0.00 0.00 -0.24 0.12 -0.15 -0.01 -0.01 -0.01 9 1 -0.00 -0.00 -0.00 0.05 0.02 -0.04 0.01 0.00 -0.01 10 1 -0.00 0.00 -0.00 -0.06 -0.01 -0.00 -0.00 0.00 0.00 11 7 0.00 0.00 -0.00 0.00 0.02 0.00 -0.04 -0.18 -0.01 12 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.06 0.02 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 14 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 16 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.00 -0.00 0.00 -0.03 -0.07 0.01 0.37 0.83 -0.11 18 1 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.15 -0.18 0.09 19 1 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 20 1 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.04 -0.03 -0.04 21 7 -0.06 -0.14 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.04 0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 8 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 25 6 -0.01 0.04 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.02 -0.03 0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 7 0.01 0.04 -0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.04 -0.09 0.17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 7 0.03 0.04 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 31 1 0.14 0.70 -0.19 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.03 -0.07 -0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 0.02 -0.22 0.10 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 35 1 0.01 0.05 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 36 1 -0.01 0.13 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.04 0.25 -0.27 0.00 0.01 -0.01 0.00 0.00 -0.00 38 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 40 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 41 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 43 6 -0.02 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 44 7 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 46 6 -0.05 0.00 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 7 0.03 -0.01 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 48 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 49 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 50 1 -0.03 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 51 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 53 1 0.03 0.02 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 54 1 0.10 0.02 0.07 0.01 0.00 0.01 0.00 0.00 0.00 55 30 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 0.14 -0.09 0.00 0.01 -0.00 0.00 57 8 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 58 6 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 0.00 -0.00 59 1 0.00 -0.00 0.00 -0.07 0.11 -0.05 -0.00 0.00 -0.00 60 1 -0.00 0.00 -0.00 0.09 -0.05 0.04 0.00 -0.00 0.00 61 1 0.00 -0.00 -0.00 -0.12 0.03 0.06 -0.01 0.00 0.00 62 7 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 63 1 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 0.02 -0.02 64 1 0.00 0.00 0.00 0.00 -0.01 0.08 0.00 -0.00 0.02 65 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.14 0.01 66 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 67 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 68 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.05 0.04 69 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.01 70 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.05 -0.01 71 7 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 -0.00 72 1 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.09 0.06 -0.05 73 1 -0.00 0.00 0.00 0.03 -0.01 -0.03 -0.08 0.02 0.07 74 6 0.06 0.12 -0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 75 8 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 76 6 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 77 1 -0.05 -0.06 0.14 0.00 0.00 -0.00 0.00 0.00 -0.00 78 1 0.01 0.14 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 79 1 -0.12 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 7 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 81 1 -0.02 -0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 82 1 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 83 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 84 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 85 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 86 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 87 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 88 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 89 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 90 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 91 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 211 212 213 A A A Frequencies -- 1584.6176 1617.8308 1632.3898 Red. masses -- 1.5858 1.3382 1.3361 Frc consts -- 2.3461 2.0637 2.0976 IR Inten -- 316.2203 212.9474 162.3887 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 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 16 -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 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 21 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.03 0.06 24 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.04 -0.01 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 27 7 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 -0.01 0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 7 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 0.05 -0.03 32 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 34 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 35 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 36 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 38 7 0.04 -0.05 -0.14 -0.01 0.02 0.04 0.00 -0.00 -0.00 39 6 -0.04 0.02 0.04 0.00 -0.02 -0.01 0.00 0.00 -0.00 40 6 0.02 0.02 0.01 0.04 0.05 0.04 -0.00 -0.00 -0.00 41 8 -0.00 -0.00 -0.02 -0.01 -0.00 -0.04 0.00 0.00 0.00 42 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 44 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 46 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 47 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 48 1 -0.12 0.17 0.86 0.02 -0.07 -0.24 0.00 0.00 0.01 49 1 -0.05 -0.00 -0.20 0.01 -0.01 0.05 0.00 0.00 0.00 50 1 0.02 0.00 -0.12 0.00 0.00 0.02 -0.00 -0.00 0.00 51 1 0.03 -0.09 0.00 0.00 0.02 -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 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 54 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 55 30 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 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 59 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 60 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 61 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 62 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 63 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 64 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 65 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 66 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 67 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 68 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 69 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 70 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 71 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 72 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 73 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 74 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 75 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 76 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 77 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 78 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 79 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 80 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.07 -0.10 81 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.20 0.22 0.70 82 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.32 0.53 0.14 83 6 -0.05 0.07 0.09 -0.00 -0.01 -0.04 0.00 -0.00 0.00 84 8 0.03 -0.03 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 85 6 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 86 1 0.02 -0.04 -0.03 -0.00 0.01 0.01 0.00 -0.00 -0.00 87 1 -0.02 -0.05 0.03 0.01 0.01 0.00 -0.00 0.00 0.01 88 1 -0.03 0.03 -0.08 0.01 -0.01 0.02 0.01 -0.00 -0.00 89 7 -0.01 -0.03 0.02 -0.04 -0.09 0.07 0.00 0.00 -0.00 90 1 0.11 0.20 -0.02 0.35 0.63 -0.07 -0.01 -0.01 0.00 91 1 -0.01 0.06 -0.20 -0.02 0.17 -0.60 0.00 -0.00 0.01 214 215 216 A A A Frequencies -- 1644.4976 1645.8229 1650.4065 Red. masses -- 4.5011 4.4967 1.3823 Frc consts -- 7.1720 7.1765 2.2184 IR Inten -- 8.9949 33.6629 99.9045 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.09 0.06 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.04 -0.06 5 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 16 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 -0.02 0.01 -0.01 8 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 0.02 9 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.02 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.01 11 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 14 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.03 0.00 18 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 21 7 0.00 0.01 -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 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.07 0.02 0.00 -0.08 0.03 0.00 -0.00 0.00 26 6 -0.00 0.24 -0.14 -0.00 0.26 -0.15 -0.00 0.00 -0.00 27 7 0.03 -0.10 -0.01 0.03 -0.11 -0.01 0.00 -0.00 -0.00 28 6 -0.02 -0.15 0.13 -0.02 -0.17 0.15 -0.00 -0.00 0.00 29 6 -0.03 0.01 0.06 -0.03 0.01 0.07 -0.00 0.00 0.00 30 7 0.02 0.01 -0.06 0.02 0.02 -0.07 0.00 0.00 -0.00 31 1 -0.00 -0.03 0.01 -0.00 -0.03 0.01 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.00 -0.09 0.02 0.00 -0.10 0.02 0.00 -0.00 0.00 34 1 0.02 0.11 -0.04 0.02 0.12 -0.04 0.00 0.00 -0.00 35 1 -0.13 0.38 0.08 -0.14 0.41 0.09 -0.00 0.00 0.00 36 1 -0.08 0.31 0.02 -0.10 0.34 0.02 -0.00 0.00 0.00 37 1 -0.01 0.11 -0.05 -0.01 0.13 -0.06 -0.00 0.00 -0.00 38 7 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 40 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 6 0.05 0.05 0.03 -0.04 -0.05 -0.03 -0.00 -0.00 -0.00 43 6 -0.22 -0.15 -0.14 0.20 0.14 0.13 0.00 0.00 0.00 44 7 0.03 0.10 0.01 -0.03 -0.09 -0.01 -0.00 -0.00 -0.00 45 6 0.17 0.07 0.12 -0.16 -0.07 -0.11 -0.00 -0.00 -0.00 46 6 0.05 -0.05 0.04 -0.05 0.04 -0.04 -0.00 0.00 -0.00 47 7 -0.06 0.02 -0.04 0.05 -0.02 0.04 0.00 -0.00 0.00 48 1 0.00 -0.01 -0.03 -0.00 0.01 0.03 -0.00 0.00 0.00 49 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 50 1 -0.08 -0.05 -0.01 0.07 0.05 0.01 0.00 0.00 0.00 51 1 0.07 0.08 0.02 -0.06 -0.07 -0.02 -0.00 -0.00 -0.00 52 1 -0.11 -0.43 -0.03 0.10 0.39 0.03 0.00 0.00 0.00 53 1 -0.14 -0.33 -0.06 0.13 0.31 0.06 0.00 0.00 0.00 54 1 -0.10 -0.08 -0.06 0.10 0.08 0.06 0.00 0.00 0.00 55 30 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 56 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 57 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 58 6 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 60 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 61 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 62 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.06 0.09 63 1 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.17 0.66 -0.35 64 1 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.09 -0.60 65 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 66 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 67 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 68 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 69 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 70 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 71 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 72 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.06 -0.05 0.03 73 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 -0.04 74 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 75 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 76 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 77 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 78 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 79 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 80 7 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.02 -0.02 -0.05 -0.01 -0.01 -0.03 -0.00 -0.00 -0.00 82 1 0.03 -0.04 -0.01 0.02 -0.03 -0.01 0.00 -0.00 -0.00 83 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 84 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 85 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 86 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 87 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 88 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 89 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 90 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 91 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 217 218 219 A A A Frequencies -- 1678.2616 1716.4610 1737.5379 Red. masses -- 1.2583 4.6869 7.4415 Frc consts -- 2.0880 8.1359 13.2367 IR Inten -- 169.0015 1113.5440 1079.1646 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.01 -0.00 -0.03 -0.00 -0.00 -0.00 3 6 -0.00 0.01 0.05 -0.03 0.13 0.42 -0.00 0.00 0.00 4 8 0.00 -0.01 -0.02 0.02 -0.11 -0.19 0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 6 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 -0.03 0.01 -0.00 0.03 -0.01 -0.01 -0.00 0.00 -0.00 8 1 0.01 -0.02 0.01 0.02 -0.21 0.05 0.00 -0.00 0.00 9 1 0.01 0.00 -0.01 0.03 0.01 -0.04 0.00 0.00 -0.00 10 1 0.01 0.01 -0.00 0.01 0.04 -0.01 0.00 0.00 -0.00 11 7 -0.00 -0.01 -0.00 0.01 0.03 -0.00 0.00 0.00 -0.00 12 6 -0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 13 6 0.01 -0.03 0.05 -0.01 0.01 0.01 0.00 -0.00 -0.00 14 8 0.01 0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 0.03 0.10 -0.02 -0.10 -0.22 0.04 -0.00 -0.00 0.00 18 1 -0.02 -0.01 0.00 0.03 0.01 0.00 0.00 0.00 -0.00 19 1 0.01 0.01 -0.00 -0.02 0.01 0.02 0.00 0.00 0.00 20 1 -0.01 0.00 -0.02 0.04 0.01 0.04 0.00 0.00 0.00 21 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.04 0.01 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.38 0.45 0.03 24 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.22 -0.24 0.03 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 27 7 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 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 7 -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 -0.03 0.01 32 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.19 0.09 -0.20 33 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.05 0.02 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 35 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 37 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 38 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.02 39 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 40 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 41 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 42 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 43 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 45 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 46 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 -0.21 49 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.03 50 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.02 51 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.01 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 -0.03 -0.02 0.01 54 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 55 30 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 56 6 -0.00 0.01 0.01 0.01 0.09 0.14 -0.00 -0.00 -0.00 57 8 -0.00 -0.00 -0.01 -0.01 -0.06 -0.08 0.00 0.00 0.00 58 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 59 1 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.00 0.00 -0.00 60 1 -0.00 0.00 -0.00 -0.06 0.02 -0.03 0.00 -0.00 0.00 61 1 0.00 0.00 0.00 0.03 0.00 -0.01 -0.00 0.00 0.00 62 7 -0.00 0.01 -0.03 -0.01 0.03 -0.15 -0.00 0.00 -0.00 63 1 0.03 -0.09 0.04 0.09 -0.26 0.04 0.00 -0.00 -0.00 64 1 0.00 0.02 0.12 0.01 0.07 0.53 -0.00 0.00 0.00 65 6 0.01 0.01 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 66 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 67 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 68 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 69 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 70 1 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 71 7 -0.09 0.06 0.00 0.04 -0.02 -0.01 0.00 -0.00 0.00 72 1 0.56 -0.48 0.30 -0.27 0.19 -0.12 -0.00 0.00 -0.00 73 1 0.40 -0.07 -0.38 -0.21 0.04 0.19 -0.00 0.00 0.00 74 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 75 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 76 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 77 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 78 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 79 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 80 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 -0.12 -0.07 81 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.14 0.00 0.14 82 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.26 0.43 0.14 83 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.11 -0.05 84 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.09 -0.06 0.03 85 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.01 86 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 87 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.04 88 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.05 89 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 90 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 91 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 220 221 222 A A A Frequencies -- 1740.6070 1745.5224 1751.2758 Red. masses -- 7.5310 8.0045 6.8858 Frc consts -- 13.4433 14.3693 12.4427 IR Inten -- 327.6661 133.7018 134.3221 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.02 -0.03 -0.06 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.01 0.01 0.03 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.02 -0.08 -0.20 0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.01 0.05 0.09 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 6 16 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 0.39 -0.23 0.03 0.00 -0.00 0.00 8 1 -0.00 -0.00 0.00 -0.12 0.15 -0.03 -0.00 0.00 -0.00 9 1 0.00 0.00 0.00 -0.03 -0.00 0.05 -0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 0.01 -0.03 0.00 0.00 -0.00 -0.00 11 7 -0.06 0.01 0.04 -0.00 -0.01 0.00 -0.00 0.00 0.00 12 6 0.02 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.06 0.01 0.06 0.02 -0.00 -0.03 -0.00 0.00 0.00 14 8 0.02 0.00 -0.04 -0.01 -0.00 0.02 0.00 0.00 -0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.15 0.52 -0.02 0.03 0.07 -0.01 0.00 0.00 -0.00 18 1 -0.04 -0.14 0.05 -0.01 0.01 -0.01 0.00 -0.00 0.00 19 1 0.01 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 21 7 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 0.01 -0.01 0.00 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.12 0.14 0.01 24 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.07 -0.07 0.01 25 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 7 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 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 7 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 -0.02 0.01 32 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.03 -0.06 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 38 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.02 -0.04 39 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.04 40 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.04 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 43 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 47 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.10 0.20 0.48 49 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.15 50 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 51 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.01 -0.02 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 -0.01 -0.01 0.00 54 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 55 30 -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 0.04 0.35 0.51 0.00 0.00 0.00 57 8 0.00 0.00 0.00 -0.02 -0.20 -0.30 -0.00 -0.00 -0.00 58 6 0.00 0.00 0.00 -0.01 -0.02 -0.04 -0.00 -0.00 -0.00 59 1 -0.00 0.00 -0.00 0.08 -0.09 0.09 0.00 -0.00 0.00 60 1 0.00 0.00 0.00 -0.23 0.06 -0.13 -0.00 0.00 -0.00 61 1 -0.00 -0.00 -0.00 0.12 0.00 -0.02 0.00 0.00 -0.00 62 7 -0.00 0.00 -0.00 0.00 -0.00 0.05 0.00 0.00 0.00 63 1 0.00 -0.00 0.00 -0.02 0.03 0.03 -0.00 -0.00 0.00 64 1 -0.00 0.00 0.00 0.01 -0.01 -0.18 0.00 0.00 -0.00 65 6 0.43 -0.27 -0.37 0.01 0.01 -0.00 0.00 -0.00 -0.00 66 8 -0.25 0.15 0.22 -0.00 -0.00 0.00 -0.00 0.00 0.00 67 6 -0.04 0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 68 1 0.01 0.12 -0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 69 1 -0.17 -0.22 0.10 -0.00 0.00 -0.00 -0.00 -0.00 0.00 70 1 0.09 0.09 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 71 7 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 72 1 -0.04 0.04 -0.04 0.05 -0.02 0.02 -0.00 0.00 -0.00 73 1 -0.06 0.01 0.06 0.06 -0.02 -0.05 -0.00 0.00 0.00 74 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 75 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 76 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 77 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 78 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 80 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.02 81 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.00 0.04 82 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 0.13 0.04 83 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.45 -0.33 0.12 84 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.26 0.19 -0.07 85 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.02 -0.02 86 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.09 0.06 87 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.29 88 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.06 0.14 89 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.02 90 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.08 0.14 -0.01 91 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.03 -0.13 223 224 225 A A A Frequencies -- 1753.4072 1756.2027 1758.6673 Red. masses -- 8.4535 9.4819 8.6456 Frc consts -- 15.3128 17.2304 15.7547 IR Inten -- 362.8477 557.9400 579.8599 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.05 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 16 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 0.03 -0.02 0.00 8 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.01 9 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 10 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 11 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.06 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.31 0.01 0.59 14 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.16 0.02 -0.35 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 16 16 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.06 -0.01 18 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.08 -0.14 0.29 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.03 20 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.01 21 7 -0.06 0.04 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.04 -0.03 0.01 -0.02 0.02 0.00 -0.00 0.00 -0.00 24 8 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 25 6 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 7 -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 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 30 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 31 1 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0.07 0.07 0.07 -0.00 -0.00 0.00 50 1 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 51 1 -0.00 0.00 0.00 0.05 0.04 0.01 -0.00 0.00 0.00 52 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.00 -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 30 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 57 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 58 6 -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 60 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 61 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 62 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 63 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 64 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 65 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.04 0.05 66 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.02 -0.03 67 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 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0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 87 1 0.00 0.00 0.01 -0.00 0.00 -0.02 0.00 0.00 0.00 88 1 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 -0.00 89 7 0.00 0.00 -0.00 0.01 0.07 -0.14 0.00 0.00 0.00 90 1 -0.00 -0.00 -0.00 -0.07 -0.06 -0.09 -0.00 -0.00 0.00 91 1 0.00 -0.00 0.01 0.00 -0.17 0.48 0.00 0.00 -0.00 226 227 228 A A A Frequencies -- 3058.4446 3066.1139 3066.3303 Red. masses -- 1.0624 1.0355 1.0375 Frc consts -- 5.8554 5.7353 5.7476 IR Inten -- 26.7188 9.0732 12.2324 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 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 16 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 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-0.00 65 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 66 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 67 6 0.00 0.00 -0.00 -0.03 -0.03 0.02 -0.00 -0.00 0.00 68 1 -0.00 -0.00 -0.00 0.29 0.28 0.41 0.00 0.00 0.00 69 1 -0.00 0.00 0.00 0.35 -0.31 -0.29 0.00 -0.00 -0.00 70 1 0.00 -0.00 0.00 -0.27 0.41 -0.36 -0.00 0.00 -0.00 71 7 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 72 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 73 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 74 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 75 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 76 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 79 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 80 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 81 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 82 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 83 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 84 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 85 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.05 86 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.48 -0.36 0.39 87 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.40 -0.22 0.00 88 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 0.49 0.21 89 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 90 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 91 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 229 230 231 A A A Frequencies -- 3069.0654 3069.6268 3070.6254 Red. masses -- 1.0355 1.0363 1.0627 Frc consts -- 5.7468 5.7532 5.9034 IR Inten -- 7.3559 5.4547 46.5865 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 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 16 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 1 -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 0.01 -0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.06 16 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 19 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.41 0.58 -0.55 20 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.33 -0.21 -0.20 21 7 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 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 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-0.00 -0.00 44 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 45 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 46 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 47 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 48 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 49 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 50 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 51 1 -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 30 -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 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 58 6 0.04 -0.01 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 59 1 -0.46 -0.10 0.31 0.00 0.00 -0.00 0.00 0.00 -0.00 60 1 0.04 -0.36 -0.40 -0.00 0.00 0.00 -0.00 0.00 0.00 61 1 -0.04 0.57 -0.23 0.00 -0.00 0.00 0.00 -0.00 0.00 62 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 63 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 64 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 65 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 66 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 67 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 68 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 69 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 70 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 71 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 72 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 73 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 74 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 75 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 76 6 -0.00 0.00 -0.00 -0.02 0.04 -0.02 -0.00 0.00 -0.00 77 1 -0.00 -0.00 -0.00 -0.28 -0.36 -0.23 -0.00 -0.00 -0.00 78 1 0.00 -0.00 -0.00 0.52 -0.06 -0.14 0.00 -0.00 -0.00 79 1 -0.00 -0.00 0.00 -0.06 -0.07 0.66 -0.00 -0.00 0.00 80 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 81 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 82 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 83 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 84 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 85 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 86 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 87 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 88 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 90 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 232 233 234 A A A Frequencies -- 3074.6766 3079.4009 3090.4243 Red. masses -- 1.0649 1.0578 1.0872 Frc consts -- 5.9313 5.9098 6.1178 IR Inten -- 22.0771 35.3184 9.7916 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 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 -0.04 0.05 -0.00 0.00 -0.00 6 16 -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 1 0.00 -0.00 -0.00 -0.01 0.02 0.04 0.00 -0.00 -0.00 9 1 0.00 -0.00 0.00 -0.26 0.74 -0.04 0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 0.15 -0.22 -0.56 -0.00 0.00 0.00 11 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 14 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 7 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 0.05 -0.02 -0.06 23 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.03 26 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 27 7 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 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 30 7 -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 -0.00 32 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.56 0.28 0.69 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.03 -0.16 34 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.17 -0.09 -0.21 35 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 6 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.03 -0.05 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 44 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 45 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 46 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 49 1 0.15 -0.20 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 50 1 -0.52 0.67 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 51 1 0.14 -0.03 0.43 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 30 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 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 58 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 59 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 60 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 62 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 63 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 65 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 66 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 67 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 68 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 69 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 70 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 71 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 72 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 73 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 74 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 75 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 76 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 79 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 80 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 81 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 82 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 83 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 84 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 85 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 86 1 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 87 1 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 88 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 89 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 90 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 91 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 235 236 237 A A A Frequencies -- 3095.8709 3112.7303 3121.4554 Red. masses -- 1.0810 1.0998 1.0916 Frc consts -- 6.1046 6.2786 6.2668 IR Inten -- 8.7229 17.6713 9.7414 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.06 3 6 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 0.04 0.03 6 16 -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 -0.01 8 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.16 0.26 0.78 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.12 -0.34 0.03 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.09 -0.13 -0.37 11 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 21 7 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 0.02 -0.01 -0.02 -0.00 0.00 0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 0.02 -0.02 -0.08 -0.00 0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 27 7 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 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 7 -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 -0.21 0.10 0.26 0.00 -0.00 -0.00 33 1 0.00 -0.00 0.00 0.22 -0.07 0.38 -0.00 -0.00 -0.00 34 1 0.00 -0.00 -0.00 -0.49 0.25 0.60 0.00 -0.00 -0.00 35 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 6 0.05 -0.06 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 41 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 42 6 0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 43 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 44 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 46 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 47 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 49 1 -0.58 0.75 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 50 1 -0.09 0.11 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 51 1 0.08 -0.01 0.25 -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 30 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 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 59 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 60 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 61 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 62 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 64 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 65 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 66 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 67 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 68 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 69 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 70 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 71 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 73 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 74 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 75 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 76 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 77 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 78 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 79 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 80 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 81 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 82 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 83 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 84 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 85 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 86 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 87 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 88 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 89 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 90 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 238 239 240 A A A Frequencies -- 3129.2952 3130.5752 3131.5710 Red. masses -- 1.1007 1.0992 1.0993 Frc consts -- 6.3507 6.3474 6.3517 IR Inten -- 12.8211 2.6144 12.4999 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 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 16 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 1 0.00 -0.00 -0.00 -0.01 0.01 0.03 0.00 -0.00 -0.00 9 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 10 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 11 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 0.02 -0.02 -0.02 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 -0.06 0.05 0.01 0.00 -0.00 -0.00 16 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 1 0.00 -0.00 -0.00 -0.31 0.22 0.18 0.00 -0.00 -0.00 19 1 -0.00 0.00 -0.00 0.17 -0.24 0.25 -0.00 0.00 -0.00 20 1 -0.00 0.00 0.00 0.60 -0.37 -0.40 -0.00 0.00 0.00 21 7 -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 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 24 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 27 7 -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 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 7 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 40 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 41 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 6 -0.05 0.04 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 43 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 46 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 47 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 49 1 0.10 -0.13 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 50 1 0.30 -0.39 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 51 1 0.25 -0.04 0.81 0.00 -0.00 0.00 0.00 -0.00 0.01 52 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 30 -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 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 59 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 60 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 62 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 63 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 64 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 65 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 66 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 67 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 68 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 69 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 70 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 71 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 72 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 73 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 74 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 75 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 77 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 79 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 80 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 81 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 82 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 83 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 84 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 85 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.07 0.00 86 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.44 0.32 -0.37 87 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.18 -0.12 0.01 88 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.06 0.65 0.30 89 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 90 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 91 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 241 242 243 A A A Frequencies -- 3134.2683 3137.2404 3137.6732 Red. masses -- 1.1012 1.1015 1.1012 Frc consts -- 6.3738 6.3876 6.3876 IR Inten -- 11.9548 7.4563 9.5927 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 0.01 -0.02 -0.04 0.00 -0.00 -0.01 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 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 0.03 -0.06 -0.05 0.00 -0.01 -0.01 6 16 -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 1 -0.00 0.00 0.00 -0.10 0.17 0.51 -0.01 0.02 0.07 9 1 -0.00 0.00 -0.00 -0.16 0.46 -0.04 -0.02 0.06 -0.00 10 1 -0.00 0.00 0.00 -0.15 0.22 0.61 -0.02 0.03 0.07 11 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 19 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 21 7 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 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 7 -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 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 30 7 -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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 34 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 35 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 40 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 43 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 46 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 47 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 49 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 50 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 51 1 -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 30 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 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 58 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.04 -0.07 0.04 59 1 0.00 0.00 -0.00 -0.06 -0.01 0.04 0.54 0.10 -0.35 60 1 -0.00 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.09 0.13 61 1 -0.00 0.00 -0.00 0.01 -0.09 0.04 -0.06 0.67 -0.27 62 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 63 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 64 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 65 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 66 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 67 6 0.06 -0.02 0.07 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 68 1 -0.34 -0.34 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.05 0.05 0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 70 1 -0.31 0.50 -0.42 -0.00 0.00 -0.00 0.00 -0.00 0.00 71 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 72 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 73 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 74 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 76 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 78 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 79 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 80 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 81 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 83 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 84 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 85 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 86 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 87 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 90 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 91 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 244 245 246 A A A Frequencies -- 3138.2733 3147.6693 3151.5546 Red. masses -- 1.1006 1.1048 1.1050 Frc consts -- 6.3862 6.4491 6.4663 IR Inten -- 10.1614 26.9305 25.1130 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 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 16 -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 -0.01 8 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 11 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 16 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 1 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 18 1 0.00 -0.00 -0.00 -0.07 0.05 0.04 -0.00 0.00 0.00 19 1 0.00 -0.00 0.00 -0.01 0.02 -0.02 -0.00 0.00 -0.00 20 1 -0.00 0.00 0.00 -0.04 0.02 0.03 -0.00 0.00 0.00 21 7 -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 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 7 -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 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 7 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 39 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 40 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 44 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 45 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 46 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 48 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 49 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 50 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 51 1 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 30 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 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.06 -0.06 59 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.41 -0.10 0.26 60 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.54 0.61 61 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.24 -0.12 62 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 64 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 65 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 66 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 67 6 -0.00 0.00 -0.00 -0.04 0.07 0.05 -0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.24 -0.21 -0.32 -0.00 -0.00 -0.00 69 1 0.00 -0.00 -0.00 0.52 -0.45 -0.44 0.00 -0.00 -0.00 70 1 0.00 -0.00 0.00 0.13 -0.20 0.20 0.00 -0.00 0.00 71 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 72 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 73 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 74 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 75 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 76 6 0.02 -0.03 -0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 77 1 0.30 0.38 0.21 -0.00 -0.00 -0.00 0.00 0.00 0.00 78 1 -0.41 0.04 0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 79 1 -0.07 -0.09 0.72 0.00 0.00 -0.00 -0.00 -0.00 0.00 80 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 81 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 82 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 83 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 84 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 85 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 86 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 87 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 88 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 89 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 90 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 91 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 247 248 249 A A A Frequencies -- 3152.1934 3156.0512 3167.1522 Red. masses -- 1.0881 1.1050 1.1048 Frc consts -- 6.3703 6.4848 6.5291 IR Inten -- 8.7413 18.6810 2.6637 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 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 16 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 -0.06 0.04 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.03 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 0.65 -0.48 -0.39 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.08 -0.11 0.11 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 0.27 -0.17 -0.19 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 7 -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 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 27 7 -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 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 1 -0.00 0.00 0.00 -0.01 0.00 -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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 34 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 41 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 42 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 43 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 44 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 45 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 49 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 50 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 51 1 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 30 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 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 58 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 59 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 60 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 61 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 62 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 64 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 65 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 66 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 67 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 68 1 -0.03 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 69 1 0.06 -0.05 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 70 1 0.01 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 71 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 72 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 73 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 74 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 75 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 76 6 -0.00 0.00 0.00 -0.09 -0.03 -0.00 0.00 0.00 0.00 77 1 -0.00 -0.00 -0.00 0.37 0.49 0.30 -0.00 -0.00 -0.00 78 1 0.00 0.00 0.00 0.69 -0.08 -0.19 -0.00 0.00 0.00 79 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.07 0.00 -0.00 0.00 80 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 81 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 82 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 83 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 84 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 85 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.07 0.06 0.02 86 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.13 0.12 -0.11 87 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.76 -0.41 0.02 88 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.40 -0.18 89 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 90 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 91 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 250 251 252 A A A Frequencies -- 3290.5339 3304.1290 3307.0239 Red. masses -- 1.0979 1.0967 1.0997 Frc consts -- 7.0043 7.0542 7.0861 IR Inten -- 3.5998 7.4402 10.4978 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 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 16 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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 7 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 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 27 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 28 6 0.04 -0.02 -0.08 0.00 -0.00 -0.00 -0.00 0.00 0.01 29 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.04 -0.07 -0.05 30 7 -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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 36 1 -0.42 0.21 0.88 -0.01 0.01 0.02 0.03 -0.02 -0.07 37 1 -0.03 0.06 0.04 0.02 -0.03 -0.02 -0.40 0.76 0.50 38 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 43 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 45 6 -0.00 0.00 -0.00 0.05 -0.06 0.04 0.00 -0.00 0.00 46 6 0.00 0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.00 0.00 47 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 49 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 50 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 51 1 -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 -0.02 0.01 -0.48 0.65 -0.45 -0.02 0.03 -0.02 54 1 0.00 -0.00 0.00 -0.01 0.36 -0.05 -0.00 0.01 -0.00 55 30 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 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 59 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 60 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 61 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 62 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 64 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 65 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 66 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 67 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 68 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 69 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 70 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 71 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 72 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 73 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 74 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 75 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 76 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 79 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 80 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 81 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 82 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 83 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 84 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 85 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 86 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 87 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 253 254 255 A A A Frequencies -- 3308.1087 3468.2610 3488.8975 Red. masses -- 1.1003 1.0817 1.0572 Frc consts -- 7.0947 7.6661 7.5819 IR Inten -- 9.4725 636.2913 342.6270 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 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 16 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 0.01 8 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.15 -0.07 -0.12 18 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 7 -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 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 7 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 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 7 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 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 36 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 7 0.00 -0.00 0.00 -0.06 0.04 -0.02 0.00 -0.00 0.00 39 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 40 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 45 6 -0.02 0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 46 6 0.00 -0.08 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 47 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 48 1 -0.00 0.00 -0.00 0.85 -0.47 0.24 -0.00 0.00 -0.00 49 1 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 50 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 51 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 53 1 0.19 -0.26 0.18 0.00 -0.00 0.00 0.00 -0.00 0.00 54 1 -0.02 0.92 -0.13 -0.00 0.00 -0.00 0.00 -0.00 0.00 55 30 -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 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 59 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 60 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 61 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 62 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 63 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 64 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 65 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 66 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 67 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 69 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 70 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 71 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.01 -0.04 72 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.43 -0.11 0.78 73 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.18 0.21 -0.29 74 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 75 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 76 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 77 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 78 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 79 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 80 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 81 1 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 82 1 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 83 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 84 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 85 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 86 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 87 1 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 88 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 89 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 90 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 91 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 256 257 258 A A A Frequencies -- 3520.7337 3578.1677 3584.0795 Red. masses -- 1.0792 1.0474 1.0456 Frc consts -- 7.8816 7.9013 7.9139 IR Inten -- 563.9122 97.3075 89.6228 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 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 16 -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 0.01 -0.00 0.00 0.00 8 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 9 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 7 -0.05 0.03 0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 1 0.70 -0.34 -0.59 -0.03 0.01 0.02 0.00 -0.00 -0.00 18 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 7 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 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 24 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 7 -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 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 7 -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 0.00 32 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 39 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 40 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 41 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 42 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 43 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 44 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 46 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.01 49 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 50 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 51 1 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 30 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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 59 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 60 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 61 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 62 7 0.00 -0.00 0.00 0.01 -0.03 0.04 -0.00 0.00 -0.00 63 1 0.00 -0.01 -0.02 0.04 -0.31 -0.52 -0.00 0.00 0.00 64 1 -0.01 0.03 0.00 -0.20 0.77 -0.03 0.00 -0.00 0.00 65 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 66 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 67 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 68 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 70 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 71 7 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 72 1 0.09 0.02 -0.16 -0.01 -0.00 0.02 -0.00 -0.00 0.00 73 1 0.05 -0.05 0.07 -0.01 0.01 -0.02 0.00 -0.00 0.00 74 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 75 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 76 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 77 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 78 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 79 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 80 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.04 81 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.43 0.54 -0.10 82 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.37 -0.04 0.62 83 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 84 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 85 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 86 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 87 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 88 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 89 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 90 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 91 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 259 260 261 A A A Frequencies -- 3589.5495 3614.3194 3619.6599 Red. masses -- 1.0451 1.0789 1.0781 Frc consts -- 7.9340 8.3041 8.3222 IR Inten -- 68.7632 57.6214 64.1558 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.06 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 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 16 -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 0.09 0.52 0.84 8 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 9 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 21 7 -0.00 0.00 -0.00 -0.07 0.02 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 27 7 -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 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 30 7 -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 0.97 -0.21 0.05 -0.00 0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 39 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 40 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 41 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 44 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 46 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 47 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 49 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 50 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 51 1 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 30 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 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 58 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 59 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 60 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 61 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 62 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 63 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 64 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 65 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 66 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 67 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 68 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 69 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 70 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 71 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 72 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 73 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 74 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 75 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 76 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 78 1 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 79 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 80 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 81 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 82 1 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 83 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 84 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 85 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 86 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 87 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 89 7 0.02 0.04 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 90 1 0.16 0.05 0.66 -0.00 0.00 -0.00 0.00 0.00 0.00 91 1 -0.39 -0.58 -0.24 0.00 0.00 0.00 -0.00 -0.00 -0.00 262 263 264 A A A Frequencies -- 3634.3714 3636.5441 3656.8554 Red. masses -- 1.0828 1.0825 1.0976 Frc consts -- 8.4264 8.4341 8.6481 IR Inten -- 155.1365 148.7337 147.5278 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 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 16 -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 -0.01 -0.01 8 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 16 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 18 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 7 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 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 7 0.02 0.02 -0.07 -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 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 30 7 -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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 1 -0.29 -0.28 0.91 0.01 0.01 -0.02 -0.00 -0.00 0.00 36 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 37 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 39 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 40 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 41 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 42 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 43 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 44 7 -0.00 0.00 -0.00 -0.06 0.02 -0.05 0.00 -0.00 0.00 45 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 47 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 49 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 50 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 52 1 0.02 -0.01 0.01 0.75 -0.26 0.60 -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 30 -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 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 58 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 59 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 60 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 61 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 62 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 63 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 64 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 65 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 66 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 67 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 68 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 69 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 70 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 71 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.04 -0.07 72 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.19 -0.04 0.34 73 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.41 -0.48 0.67 74 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 75 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 76 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 77 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 78 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 79 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 80 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 81 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 82 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 83 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 84 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 85 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 86 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 87 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 88 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 89 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 90 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 91 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 265 266 267 A A A Frequencies -- 3701.2467 3702.8676 3712.7342 Red. masses -- 1.1051 1.1056 1.1057 Frc consts -- 8.9194 8.9313 8.9802 IR Inten -- 84.5561 96.8969 99.3606 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 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 16 -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 1 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 9 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 20 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 7 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 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 24 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 7 -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 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 30 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 1 0.00 0.00 -0.00 -0.01 0.00 -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 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 39 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 40 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 41 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 42 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 43 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 44 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 46 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 47 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 48 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 49 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 50 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 51 1 -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 30 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 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 58 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 59 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 60 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 61 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 62 7 0.01 -0.07 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 1 -0.05 0.40 0.69 -0.00 0.00 0.00 -0.00 0.00 0.00 64 1 -0.15 0.58 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 65 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 66 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 67 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 68 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 69 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 70 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 71 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 72 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 73 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 74 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 75 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 76 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 77 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 78 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 79 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 80 7 0.00 -0.00 0.00 -0.06 0.04 -0.05 -0.00 -0.00 -0.00 81 1 -0.00 0.00 -0.00 0.44 -0.56 0.10 -0.00 0.00 -0.00 82 1 -0.00 0.00 -0.00 0.35 -0.04 0.59 0.00 -0.00 0.00 83 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 84 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 85 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 86 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 87 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 88 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 89 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.07 90 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.17 0.04 0.71 91 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.35 0.53 0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 16 and mass 31.97207 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 7 and mass 14.00307 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 7 and mass 14.00307 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 7 and mass 14.00307 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 8 and mass 15.99491 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 7 and mass 14.00307 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 7 and mass 14.00307 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 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 30 and mass 63.92915 Atom 56 has atomic number 6 and mass 12.00000 Atom 57 has atomic number 8 and mass 15.99491 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 1 and mass 1.00783 Atom 61 has atomic number 1 and mass 1.00783 Atom 62 has atomic number 7 and mass 14.00307 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 8 and mass 15.99491 Atom 67 has atomic number 6 and mass 12.00000 Atom 68 has atomic number 1 and mass 1.00783 Atom 69 has atomic number 1 and mass 1.00783 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 7 and mass 14.00307 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 6 and mass 12.00000 Atom 75 has atomic number 8 and mass 15.99491 Atom 76 has atomic number 6 and mass 12.00000 Atom 77 has atomic number 1 and mass 1.00783 Atom 78 has atomic number 1 and mass 1.00783 Atom 79 has atomic number 1 and mass 1.00783 Atom 80 has atomic number 7 and mass 14.00307 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 1 and mass 1.00783 Atom 83 has atomic number 6 and mass 12.00000 Atom 84 has atomic number 8 and mass 15.99491 Atom 85 has atomic number 6 and mass 12.00000 Atom 86 has atomic number 1 and mass 1.00783 Atom 87 has atomic number 1 and mass 1.00783 Atom 88 has atomic number 1 and mass 1.00783 Atom 89 has atomic number 7 and mass 14.00307 Atom 90 has atomic number 1 and mass 1.00783 Atom 91 has atomic number 1 and mass 1.00783 Molecular mass: 778.19815 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.60440 0.77610 -0.17994 Y 0.79665 -0.59067 0.12826 Z 0.00674 0.22087 0.97528 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00326 0.00131 0.00115 Rotational constants (GHZ): 0.06791 0.02733 0.02400 Zero-point vibrational energy 1911861.2 (Joules/Mol) 456.94579 (Kcal/Mol) Warning -- explicit consideration of 91 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 6.93 14.72 17.35 25.35 29.60 (Kelvin) 31.92 36.28 36.78 40.29 45.85 51.23 52.08 57.53 62.68 63.77 72.03 74.23 78.17 84.45 90.09 91.57 95.91 99.92 103.83 109.26 111.65 117.08 120.46 127.06 135.55 140.92 143.36 152.26 154.35 166.27 168.12 180.61 181.03 192.63 196.73 207.98 214.50 231.55 235.93 253.85 267.10 279.26 293.63 305.19 309.65 332.65 350.42 362.81 390.80 407.17 426.02 427.19 433.44 436.46 451.35 468.60 481.47 488.99 491.74 499.28 505.83 509.71 519.02 521.02 539.53 582.06 593.98 612.35 620.00 631.09 640.96 708.55 720.54 741.22 742.09 757.07 790.07 808.79 823.11 857.16 864.39 866.18 870.99 878.61 885.72 888.49 893.55 906.04 918.69 928.79 930.46 933.28 959.60 970.74 975.94 977.29 979.33 983.86 1031.02 1041.74 1071.79 1074.01 1077.74 1082.50 1093.53 1096.74 1103.29 1124.74 1152.91 1159.16 1160.31 1176.83 1203.05 1213.19 1224.13 1264.02 1335.69 1353.35 1354.09 1368.54 1390.12 1392.34 1399.35 1420.47 1422.39 1442.23 1463.29 1466.09 1466.95 1468.44 1481.85 1499.58 1515.94 1525.92 1532.14 1536.62 1537.07 1539.30 1545.02 1546.14 1577.29 1589.25 1602.85 1608.93 1619.06 1638.19 1640.32 1645.61 1648.60 1658.36 1671.15 1674.03 1709.77 1727.11 1729.52 1749.97 1826.08 1829.36 1836.59 1838.25 1852.71 1855.78 1863.19 1872.30 1875.75 1892.72 1894.41 1910.00 1921.41 1938.73 1952.47 1954.85 1956.34 1965.70 1989.32 1999.76 2000.03 2004.11 2013.25 2017.89 2042.25 2047.39 2048.32 2048.51 2051.01 2093.57 2107.11 2110.28 2144.53 2148.39 2149.47 2155.81 2161.03 2164.50 2164.95 2167.92 2168.36 2172.12 2173.27 2174.34 2208.93 2212.27 2215.69 2232.61 2277.54 2279.91 2327.70 2348.64 2366.07 2367.97 2374.57 2414.64 2469.60 2499.93 2504.35 2511.42 2519.70 2522.76 2526.78 2530.33 4400.42 4411.45 4411.77 4415.70 4416.51 4417.95 4423.77 4430.57 4446.43 4454.27 4478.52 4491.08 4502.36 4504.20 4505.63 4509.51 4513.79 4514.41 4515.28 4528.79 4534.38 4535.30 4540.85 4556.83 4734.34 4753.90 4758.07 4759.63 4990.05 5019.75 5065.55 5148.19 5156.69 5164.56 5200.20 5207.88 5229.05 5232.18 5261.40 5325.27 5327.60 5341.80 Zero-point correction= 0.728189 (Hartree/Particle) Thermal correction to Energy= 0.786375 Thermal correction to Enthalpy= 0.787319 Thermal correction to Gibbs Free Energy= 0.620209 Sum of electronic and zero-point Energies= -3297.961498 Sum of electronic and thermal Energies= -3297.903313 Sum of electronic and thermal Enthalpies= -3297.902369 Sum of electronic and thermal Free Energies= -3298.069479 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 493.458 202.674 351.713 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.834 Rotational 0.889 2.981 40.109 Vibrational 491.680 196.712 265.770 Vibration 1 0.593 1.987 9.462 Vibration 2 0.593 1.987 7.965 Vibration 3 0.593 1.987 7.640 Vibration 4 0.593 1.986 6.886 Vibration 5 0.593 1.986 6.578 Vibration 6 0.593 1.985 6.428 Vibration 7 0.593 1.985 6.174 Vibration 8 0.593 1.985 6.147 Vibration 9 0.593 1.984 5.966 Vibration 10 0.594 1.983 5.710 Vibration 11 0.594 1.982 5.490 Vibration 12 0.594 1.982 5.457 Vibration 13 0.594 1.981 5.260 Vibration 14 0.595 1.980 5.090 Vibration 15 0.595 1.980 5.056 Vibration 16 0.595 1.978 4.815 Vibration 17 0.596 1.977 4.755 Vibration 18 0.596 1.976 4.653 Vibration 19 0.596 1.974 4.501 Vibration 20 0.597 1.972 4.373 Vibration 21 0.597 1.972 4.341 Vibration 22 0.598 1.970 4.250 Vibration 23 0.598 1.969 4.169 Vibration 24 0.598 1.967 4.093 Vibration 25 0.599 1.965 3.993 Vibration 26 0.599 1.964 3.951 Vibration 27 0.600 1.962 3.857 Vibration 28 0.601 1.960 3.802 Vibration 29 0.601 1.957 3.697 Vibration 30 0.603 1.953 3.571 Vibration 31 0.603 1.951 3.495 Vibration 32 0.604 1.949 3.461 Vibration 33 0.605 1.945 3.344 Vibration 34 0.606 1.943 3.318 Vibration 35 0.608 1.936 3.173 Vibration 36 0.608 1.935 3.152 Vibration 37 0.610 1.928 3.013 Vibration 38 0.611 1.927 3.009 Vibration 39 0.613 1.920 2.890 Vibration 40 0.614 1.917 2.849 Vibration 41 0.616 1.909 2.743 Vibration 42 0.618 1.904 2.684 Vibration 43 0.622 1.890 2.539 Vibration 44 0.623 1.887 2.503 Vibration 45 0.628 1.871 2.366 Vibration 46 0.632 1.859 2.271 Vibration 47 0.635 1.848 2.188 Vibration 48 0.640 1.834 2.096 Vibration 49 0.643 1.822 2.025 Vibration 50 0.645 1.818 1.999 Vibration 51 0.653 1.793 1.870 Vibration 52 0.659 1.773 1.777 Vibration 53 0.664 1.759 1.715 Vibration 54 0.675 1.726 1.586 Vibration 55 0.682 1.705 1.515 Vibration 56 0.690 1.681 1.439 Vibration 57 0.691 1.679 1.434 Vibration 58 0.693 1.671 1.410 Vibration 59 0.695 1.667 1.398 Vibration 60 0.702 1.648 1.343 Vibration 61 0.710 1.624 1.281 Vibration 62 0.716 1.606 1.238 Vibration 63 0.720 1.596 1.213 Vibration 64 0.721 1.592 1.204 Vibration 65 0.725 1.581 1.180 Vibration 66 0.728 1.572 1.159 Vibration 67 0.730 1.567 1.147 Vibration 68 0.735 1.553 1.119 Vibration 69 0.736 1.550 1.113 Vibration 70 0.746 1.523 1.059 Vibration 71 0.770 1.460 0.946 Vibration 72 0.777 1.442 0.917 Vibration 73 0.787 1.415 0.873 Vibration 74 0.792 1.403 0.856 Vibration 75 0.799 1.386 0.831 Vibration 76 0.805 1.371 0.810 Vibration 77 0.848 1.267 0.677 Vibration 78 0.856 1.248 0.656 Vibration 79 0.870 1.216 0.621 Vibration 80 0.871 1.215 0.620 Vibration 81 0.881 1.192 0.596 Vibration 82 0.904 1.142 0.546 Vibration 83 0.918 1.113 0.520 Vibration 84 0.928 1.092 0.500 Vibration 85 0.954 1.041 0.457 Vibration 86 0.959 1.030 0.448 Vibration 87 0.960 1.027 0.446 Vibration 88 0.964 1.020 0.441 Vibration 89 0.970 1.009 0.432 Vibration 90 0.975 0.999 0.424 Vibration 91 0.977 0.995 0.420 Q Log10(Q) Ln(Q) Total Bot 0.529696-285 -285.275973 -656.872203 Total V=0 0.465195D+50 49.667635 114.363957 Vib (Bot) 0.477348-302 -302.321165 -696.120207 Vib (Bot) 1 0.430054D+02 1.633523 3.761325 Vib (Bot) 2 0.202466D+02 1.306352 3.007988 Vib (Bot) 3 0.171855D+02 1.235162 2.844066 Vib (Bot) 4 0.117583D+02 1.070345 2.464561 Vib (Bot) 5 0.100688D+02 1.002976 2.309437 Vib (Bot) 6 0.933580D+01 0.970151 2.233856 Vib (Bot) 7 0.821251D+01 0.914476 2.105658 Vib (Bot) 8 0.810126D+01 0.908553 2.092020 Vib (Bot) 9 0.739376D+01 0.868865 2.000637 Vib (Bot) 10 0.649633D+01 0.812668 1.871238 Vib (Bot) 11 0.581233D+01 0.764350 1.759981 Vib (Bot) 12 0.571707D+01 0.757173 1.743456 Vib (Bot) 13 0.517416D+01 0.713840 1.643677 Vib (Bot) 14 0.474780D+01 0.676493 1.557682 Vib (Bot) 15 0.466676D+01 0.669016 1.540466 Vib (Bot) 16 0.412941D+01 0.615888 1.418134 Vib (Bot) 17 0.400609D+01 0.602721 1.387815 Vib (Bot) 18 0.380313D+01 0.580141 1.335824 Vib (Bot) 19 0.351871D+01 0.546383 1.258094 Vib (Bot) 20 0.329709D+01 0.518131 1.193041 Vib (Bot) 21 0.324335D+01 0.510993 1.176606 Vib (Bot) 22 0.309516D+01 0.490682 1.129838 Vib (Bot) 23 0.296992D+01 0.472745 1.088537 Vib (Bot) 24 0.285701D+01 0.455912 1.049777 Vib (Bot) 25 0.271355D+01 0.433538 0.998259 Vib (Bot) 26 0.265480D+01 0.424033 0.976371 Vib (Bot) 27 0.253017D+01 0.403150 0.928286 Vib (Bot) 28 0.245829D+01 0.390634 0.899468 Vib (Bot) 29 0.232888D+01 0.367147 0.845388 Vib (Bot) 30 0.218067D+01 0.338591 0.779634 Vib (Bot) 31 0.209617D+01 0.321426 0.740111 Vib (Bot) 32 0.205982D+01 0.313830 0.722621 Vib (Bot) 33 0.193702D+01 0.287133 0.661149 Vib (Bot) 34 0.191019D+01 0.281076 0.647202 Vib (Bot) 35 0.177016D+01 0.248011 0.571067 Vib (Bot) 36 0.175011D+01 0.243064 0.559676 Vib (Bot) 37 0.162581D+01 0.211071 0.486008 Vib (Bot) 38 0.162197D+01 0.210042 0.483639 Vib (Bot) 39 0.152123D+01 0.182194 0.419518 Vib (Bot) 40 0.148839D+01 0.172717 0.397696 Vib (Bot) 41 0.140492D+01 0.147651 0.339979 Vib (Bot) 42 0.136046D+01 0.133684 0.307820 Vib (Bot) 43 0.125581D+01 0.098922 0.227777 Vib (Bot) 44 0.123135D+01 0.090381 0.208110 Vib (Bot) 45 0.113977D+01 0.056817 0.130825 Vib (Bot) 46 0.107980D+01 0.033342 0.076774 Vib (Bot) 47 0.102960D+01 0.012670 0.029173 Vib (Bot) 48 0.975483D+00 -0.010780 -0.024822 Vib (Bot) 49 0.935544D+00 -0.028936 -0.066627 Vib (Bot) 50 0.920923D+00 -0.035777 -0.082379 Vib (Bot) 51 0.851427D+00 -0.069852 -0.160841 Vib (Bot) 52 0.803767D+00 -0.094870 -0.218445 Vib (Bot) 53 0.773179D+00 -0.111720 -0.257245 Vib (Bot) 54 0.710934D+00 -0.148171 -0.341175 Vib (Bot) 55 0.678294D+00 -0.168582 -0.388175 Vib (Bot) 56 0.643681D+00 -0.191329 -0.440552 Vib (Bot) 57 0.641625D+00 -0.192719 -0.443751 Vib (Bot) 58 0.630837D+00 -0.200083 -0.460707 Vib (Bot) 59 0.625724D+00 -0.203617 -0.468845 Vib (Bot) 60 0.601467D+00 -0.220788 -0.508383 Vib (Bot) 61 0.575196D+00 -0.240184 -0.553044 Vib (Bot) 62 0.556752D+00 -0.254338 -0.585636 Vib (Bot) 63 0.546391D+00 -0.262497 -0.604421 Vib (Bot) 64 0.542682D+00 -0.265455 -0.611233 Vib (Bot) 65 0.532700D+00 -0.273517 -0.629797 Vib (Bot) 66 0.524253D+00 -0.280459 -0.645780 Vib (Bot) 67 0.519350D+00 -0.284540 -0.655177 Vib (Bot) 68 0.507850D+00 -0.294265 -0.677570 Vib (Bot) 69 0.505428D+00 -0.296341 -0.682350 Vib (Bot) 70 0.483840D+00 -0.315298 -0.726001 Vib (Bot) 71 0.439099D+00 -0.357437 -0.823030 Vib (Bot) 72 0.427639D+00 -0.368922 -0.849475 Vib (Bot) 73 0.410789D+00 -0.386381 -0.889675 Vib (Bot) 74 0.404046D+00 -0.393569 -0.906225 Vib (Bot) 75 0.394543D+00 -0.403906 -0.930028 Vib (Bot) 76 0.386347D+00 -0.413022 -0.951018 Vib (Bot) 77 0.335960D+00 -0.473712 -1.090762 Vib (Bot) 78 0.327947D+00 -0.484196 -1.114902 Vib (Bot) 79 0.314700D+00 -0.502103 -1.156135 Vib (Bot) 80 0.314163D+00 -0.502844 -1.157842 Vib (Bot) 81 0.305012D+00 -0.515683 -1.187405 Vib (Bot) 82 0.286027D+00 -0.543594 -1.251671 Vib (Bot) 83 0.275910D+00 -0.559232 -1.287679 Vib (Bot) 84 0.268466D+00 -0.571111 -1.315031 Vib (Bot) 85 0.251730D+00 -0.599065 -1.379399 Vib (Bot) 86 0.248345D+00 -0.604945 -1.392937 Vib (Bot) 87 0.247512D+00 -0.606404 -1.396297 Vib (Bot) 88 0.245296D+00 -0.610309 -1.405289 Vib (Bot) 89 0.241834D+00 -0.616482 -1.419502 Vib (Bot) 90 0.238657D+00 -0.622226 -1.432728 Vib (Bot) 91 0.237429D+00 -0.624465 -1.437885 Vib (V=0) 0.419222D+33 32.622444 75.115953 Vib (V=0) 1 0.435083D+02 1.638572 3.772951 Vib (V=0) 2 0.207528D+02 1.317076 3.032681 Vib (V=0) 3 0.176928D+02 1.247796 2.873156 Vib (V=0) 4 0.122689D+02 1.088807 2.507071 Vib (V=0) 5 0.105812D+02 1.024533 2.359075 Vib (V=0) 6 0.984918D+01 0.993400 2.287388 Vib (V=0) 7 0.872771D+01 0.940900 2.166503 Vib (V=0) 8 0.861668D+01 0.935340 2.153700 Vib (V=0) 9 0.791065D+01 0.898212 2.068210 Vib (V=0) 10 0.701555D+01 0.846062 1.948129 Vib (V=0) 11 0.633380D+01 0.801664 1.845900 Vib (V=0) 12 0.623889D+01 0.795107 1.830803 Vib (V=0) 13 0.569826D+01 0.755742 1.740161 Vib (V=0) 14 0.527406D+01 0.722145 1.662800 Vib (V=0) 15 0.519347D+01 0.715458 1.647402 Vib (V=0) 16 0.465957D+01 0.668346 1.538923 Vib (V=0) 17 0.453717D+01 0.656785 1.512304 Vib (V=0) 18 0.433586D+01 0.637075 1.466919 Vib (V=0) 19 0.405405D+01 0.607890 1.399717 Vib (V=0) 20 0.383479D+01 0.583741 1.344114 Vib (V=0) 21 0.378166D+01 0.577683 1.330163 Vib (V=0) 22 0.363528D+01 0.560538 1.290686 Vib (V=0) 23 0.351172D+01 0.545520 1.256106 Vib (V=0) 24 0.340044D+01 0.531535 1.223904 Vib (V=0) 25 0.325923D+01 0.513115 1.181492 Vib (V=0) 26 0.320148D+01 0.505351 1.163613 Vib (V=0) 27 0.307910D+01 0.488424 1.124637 Vib (V=0) 28 0.300863D+01 0.478368 1.101484 Vib (V=0) 29 0.288195D+01 0.459687 1.058468 Vib (V=0) 30 0.273726D+01 0.437316 1.006958 Vib (V=0) 31 0.265498D+01 0.424061 0.976436 Vib (V=0) 32 0.261964D+01 0.418242 0.963037 Vib (V=0) 33 0.250051D+01 0.398028 0.916494 Vib (V=0) 34 0.247454D+01 0.393495 0.906056 Vib (V=0) 35 0.233942D+01 0.369107 0.849901 Vib (V=0) 36 0.232013D+01 0.365512 0.841623 Vib (V=0) 37 0.220096D+01 0.342612 0.788894 Vib (V=0) 38 0.219728D+01 0.341886 0.787222 Vib (V=0) 39 0.210129D+01 0.322486 0.742552 Vib (V=0) 40 0.207013D+01 0.315998 0.727612 Vib (V=0) 41 0.199124D+01 0.299123 0.688757 Vib (V=0) 42 0.194943D+01 0.289907 0.667536 Vib (V=0) 43 0.185168D+01 0.267567 0.616095 Vib (V=0) 44 0.182899D+01 0.262212 0.603765 Vib (V=0) 45 0.174462D+01 0.241700 0.556535 Vib (V=0) 46 0.168994D+01 0.227872 0.524695 Vib (V=0) 47 0.164459D+01 0.216057 0.497490 Vib (V=0) 48 0.159616D+01 0.203077 0.467601 Vib (V=0) 49 0.156077D+01 0.193340 0.445182 Vib (V=0) 50 0.154790D+01 0.189743 0.436901 Vib (V=0) 51 0.148738D+01 0.172423 0.397019 Vib (V=0) 52 0.144660D+01 0.160347 0.369213 Vib (V=0) 53 0.142076D+01 0.152522 0.351194 Vib (V=0) 54 0.136915D+01 0.136452 0.314192 Vib (V=0) 55 0.134266D+01 0.127967 0.294656 Vib (V=0) 56 0.131506D+01 0.118946 0.273883 Vib (V=0) 57 0.131344D+01 0.118410 0.272649 Vib (V=0) 58 0.130496D+01 0.115596 0.266170 Vib (V=0) 59 0.130096D+01 0.114263 0.263100 Vib (V=0) 60 0.128215D+01 0.107940 0.248540 Vib (V=0) 61 0.126214D+01 0.101106 0.232805 Vib (V=0) 62 0.124831D+01 0.096324 0.221793 Vib (V=0) 63 0.124064D+01 0.093645 0.215625 Vib (V=0) 64 0.123790D+01 0.092687 0.213420 Vib (V=0) 65 0.123060D+01 0.090115 0.207498 Vib (V=0) 66 0.122446D+01 0.087944 0.202500 Vib (V=0) 67 0.122092D+01 0.086687 0.199604 Vib (V=0) 68 0.121268D+01 0.083746 0.192832 Vib (V=0) 69 0.121096D+01 0.083128 0.191409 Vib (V=0) 70 0.119577D+01 0.077649 0.178794 Vib (V=0) 71 0.116544D+01 0.066489 0.153097 Vib (V=0) 72 0.115793D+01 0.063683 0.146636 Vib (V=0) 73 0.114711D+01 0.059604 0.137243 Vib (V=0) 74 0.114285D+01 0.057988 0.133523 Vib (V=0) 75 0.113692D+01 0.055729 0.128321 Vib (V=0) 76 0.113187D+01 0.053798 0.123874 Vib (V=0) 77 0.110239D+01 0.042334 0.097477 Vib (V=0) 78 0.109795D+01 0.040584 0.093449 Vib (V=0) 79 0.109079D+01 0.037742 0.086905 Vib (V=0) 80 0.109051D+01 0.037629 0.086643 Vib (V=0) 81 0.108569D+01 0.035706 0.082215 Vib (V=0) 82 0.107603D+01 0.031825 0.073279 Vib (V=0) 83 0.107107D+01 0.029820 0.068663 Vib (V=0) 84 0.106752D+01 0.028374 0.065334 Vib (V=0) 85 0.105979D+01 0.025221 0.058073 Vib (V=0) 86 0.105828D+01 0.024600 0.056644 Vib (V=0) 87 0.105791D+01 0.024448 0.056294 Vib (V=0) 88 0.105693D+01 0.024046 0.055368 Vib (V=0) 89 0.105541D+01 0.023423 0.053932 Vib (V=0) 90 0.105404D+01 0.022856 0.052628 Vib (V=0) 91 0.105351D+01 0.022638 0.052127 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.853275D+09 8.931089 20.564593 Rotational 0.130048D+09 8.114102 18.683411 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000009731 0.000013144 0.000002017 2 6 -0.000012220 -0.000015792 -0.000007003 3 6 0.000008204 0.000004473 0.000014170 4 8 -0.000000532 0.000002497 -0.000008070 5 6 0.000013063 0.000005892 0.000002863 6 16 -0.000008852 0.000007091 -0.000003390 7 1 -0.000000369 -0.000002087 -0.000001657 8 1 -0.000002746 0.000003076 -0.000003259 9 1 -0.000001465 -0.000000876 -0.000003271 10 1 -0.000002329 -0.000003064 -0.000004290 11 7 0.000013168 -0.000001048 -0.000005601 12 6 -0.000009784 -0.000015558 0.000010228 13 6 0.000011431 -0.000002895 -0.000002574 14 8 -0.000003791 -0.000001604 0.000002097 15 6 0.000000664 -0.000015826 0.000019460 16 16 0.000003019 0.000018400 0.000011009 17 1 0.000002536 -0.000002158 0.000006411 18 1 0.000003880 -0.000002682 0.000006560 19 1 0.000003737 0.000007434 0.000001749 20 1 0.000000195 0.000002665 -0.000001347 21 7 0.000002654 -0.000001582 -0.000005442 22 6 0.000000607 0.000005068 -0.000004236 23 6 0.000003338 0.000002517 -0.000000097 24 8 -0.000001273 0.000003829 0.000000836 25 6 -0.000005398 -0.000006139 -0.000002643 26 6 0.000000578 -0.000003762 -0.000001404 27 7 -0.000001564 0.000003694 -0.000000076 28 6 0.000002154 -0.000004304 -0.000008997 29 6 0.000001615 -0.000013706 -0.000000695 30 7 -0.000004627 0.000014831 0.000017513 31 1 0.000002089 -0.000004905 -0.000005377 32 1 0.000000733 -0.000002936 -0.000003396 33 1 0.000000529 0.000001244 -0.000004864 34 1 -0.000001598 -0.000001180 -0.000004528 35 1 0.000003538 -0.000000649 -0.000004164 36 1 -0.000000803 -0.000001600 -0.000002481 37 1 0.000005041 -0.000001099 0.000001793 38 7 -0.000004583 -0.000001788 0.000005383 39 6 -0.000003963 0.000007695 -0.000004657 40 6 -0.000005214 0.000004175 0.000003200 41 8 -0.000003986 0.000005973 -0.000000099 42 6 -0.000002538 0.000004405 0.000001096 43 6 0.000000879 0.000006858 0.000002572 44 7 -0.000005938 -0.000001044 0.000008503 45 6 -0.000009466 0.000000653 -0.000000290 46 6 -0.000002265 0.000005063 0.000004695 47 7 0.000009503 -0.000003558 0.000007823 48 1 0.000002416 0.000001558 0.000001163 49 1 -0.000004111 0.000001427 0.000008770 50 1 -0.000003503 0.000003793 0.000002998 51 1 -0.000001491 0.000005900 -0.000000726 52 1 -0.000003206 0.000003779 0.000002752 53 1 -0.000000476 0.000001007 -0.000001840 54 1 0.000000430 0.000002638 0.000002244 55 30 0.000008918 -0.000014520 -0.000019343 56 6 -0.000014836 -0.000016796 0.000011879 57 8 0.000002719 0.000003080 -0.000015157 58 6 0.000005197 0.000005955 -0.000010457 59 1 0.000000286 -0.000003200 -0.000005908 60 1 -0.000000445 -0.000003415 -0.000004233 61 1 -0.000001734 -0.000003903 -0.000008117 62 7 0.000001068 0.000000801 -0.000009135 63 1 -0.000001948 0.000003156 -0.000005368 64 1 -0.000002569 0.000000805 0.000006746 65 6 -0.000012052 0.000012272 0.000009188 66 8 0.000012443 -0.000010430 0.000000032 67 6 0.000010225 -0.000000106 0.000005810 68 1 0.000005522 -0.000001674 0.000003681 69 1 0.000001431 -0.000002499 0.000001902 70 1 0.000001196 -0.000001268 0.000006861 71 7 0.000002226 -0.000000945 0.000006515 72 1 0.000002463 -0.000002100 -0.000002691 73 1 0.000001777 -0.000004349 0.000002275 74 6 -0.000010628 -0.000007318 -0.000011057 75 8 0.000004583 -0.000000272 -0.000000349 76 6 0.000001065 -0.000004534 -0.000011206 77 1 -0.000000655 0.000000151 -0.000005430 78 1 0.000000464 0.000000027 -0.000005578 79 1 0.000000318 -0.000002438 -0.000003775 80 7 -0.000002215 -0.000003581 -0.000007367 81 1 -0.000003584 -0.000000499 -0.000004997 82 1 -0.000001597 0.000001767 -0.000003310 83 6 -0.000009851 0.000000436 0.000006574 84 8 0.000006442 0.000005322 0.000001831 85 6 0.000008177 0.000010560 0.000007303 86 1 0.000002160 -0.000005301 0.000002496 87 1 -0.000002006 -0.000001270 -0.000000568 88 1 -0.000004227 -0.000001649 0.000002782 89 7 -0.000000864 -0.000000184 0.000001523 90 1 -0.000002031 0.000003958 0.000002871 91 1 -0.000005080 0.000005023 0.000002347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019460 RMS 0.000006111 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Sun Jan 5 02:35:54 2025, MaxMem= 4026531840 cpu: 3.4 elap: 0.2 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000024858 RMS 0.000004457 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 --- 0.00010 0.00021 0.00032 0.00034 0.00059 Eigenvalues --- 0.00083 0.00098 0.00159 0.00168 0.00189 Eigenvalues --- 0.00205 0.00244 0.00255 0.00283 0.00314 Eigenvalues --- 0.00337 0.00360 0.00397 0.00417 0.00481 Eigenvalues --- 0.00504 0.00522 0.00542 0.00608 0.00630 Eigenvalues --- 0.00638 0.00697 0.00715 0.00738 0.00851 Eigenvalues --- 0.00999 0.01006 0.01126 0.01171 0.01236 Eigenvalues --- 0.01395 0.01438 0.01613 0.01806 0.01862 Eigenvalues --- 0.01901 0.01907 0.01958 0.01999 0.02064 Eigenvalues --- 0.02070 0.02121 0.02170 0.02252 0.02606 Eigenvalues --- 0.03306 0.03505 0.03666 0.03877 0.03947 Eigenvalues --- 0.03969 0.03994 0.04009 0.04080 0.04119 Eigenvalues --- 0.04161 0.04318 0.04402 0.04465 0.04496 Eigenvalues --- 0.04530 0.04562 0.04623 0.04686 0.04716 Eigenvalues --- 0.04816 0.04992 0.05028 0.05067 0.05176 Eigenvalues --- 0.05210 0.05305 0.05368 0.05417 0.05515 Eigenvalues --- 0.05524 0.05545 0.05556 0.05635 0.05703 Eigenvalues --- 0.05796 0.05839 0.05882 0.05901 0.05915 Eigenvalues --- 0.05932 0.05946 0.06150 0.06541 0.06794 Eigenvalues --- 0.07010 0.07797 0.08022 0.08112 0.08367 Eigenvalues --- 0.09141 0.09303 0.09700 0.10566 0.10600 Eigenvalues --- 0.10677 0.10831 0.10886 0.10933 0.10989 Eigenvalues --- 0.11053 0.11105 0.11149 0.11443 0.11804 Eigenvalues --- 0.11933 0.12089 0.12197 0.12308 0.12354 Eigenvalues --- 0.12403 0.12515 0.12560 0.12603 0.12643 Eigenvalues --- 0.12723 0.13146 0.13920 0.14184 0.14185 Eigenvalues --- 0.14217 0.14241 0.14344 0.14390 0.14563 Eigenvalues --- 0.14682 0.14821 0.15332 0.15578 0.15657 Eigenvalues --- 0.16378 0.16834 0.17093 0.17490 0.18428 Eigenvalues --- 0.18773 0.18824 0.18902 0.19206 0.19229 Eigenvalues --- 0.19581 0.19716 0.19928 0.20642 0.21341 Eigenvalues --- 0.21525 0.21703 0.21858 0.22174 0.22344 Eigenvalues --- 0.22483 0.22523 0.22573 0.22774 0.22865 Eigenvalues --- 0.23053 0.23204 0.23537 0.23766 0.23821 Eigenvalues --- 0.24013 0.24030 0.24121 0.24171 0.25092 Eigenvalues --- 0.25700 0.25733 0.27552 0.28335 0.30651 Eigenvalues --- 0.30728 0.31430 0.31679 0.32037 0.32513 Eigenvalues --- 0.33107 0.33342 0.33433 0.33604 0.33686 Eigenvalues --- 0.33699 0.33830 0.33873 0.33903 0.34012 Eigenvalues --- 0.34035 0.34042 0.34144 0.34164 0.34232 Eigenvalues --- 0.34241 0.34305 0.34368 0.34557 0.34562 Eigenvalues --- 0.34607 0.34663 0.34736 0.34863 0.34943 Eigenvalues --- 0.35038 0.35067 0.35080 0.35144 0.35228 Eigenvalues --- 0.35684 0.36410 0.36908 0.37044 0.37260 Eigenvalues --- 0.37923 0.38162 0.38303 0.38381 0.39247 Eigenvalues --- 0.40898 0.42092 0.42716 0.42842 0.43385 Eigenvalues --- 0.43522 0.43923 0.44082 0.45081 0.45608 Eigenvalues --- 0.46276 0.46462 0.46548 0.46577 0.46683 Eigenvalues --- 0.46732 0.46785 0.46980 0.47069 0.47423 Eigenvalues --- 0.47531 0.47617 0.47707 0.47858 0.48470 Eigenvalues --- 0.48728 0.49177 0.50092 0.53230 0.57407 Eigenvalues --- 0.57725 0.75723 0.78014 0.78934 0.79628 Eigenvalues --- 0.80095 0.80434 0.80494 0.81162 0.87076 Eigenvalues --- 1.63094 2.39445 Angle between quadratic step and forces= 83.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00421706 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 1.84D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75626 0.00000 0.00000 0.00001 0.00001 2.75627 R2 1.91154 0.00000 0.00000 0.00000 0.00000 1.91154 R3 2.57584 -0.00000 0.00000 -0.00001 -0.00001 2.57583 R4 2.89583 0.00001 0.00000 -0.00000 -0.00000 2.89583 R5 2.91644 -0.00000 0.00000 -0.00000 -0.00000 2.91643 R6 2.06356 0.00000 0.00000 0.00000 0.00000 2.06357 R7 2.35203 -0.00001 0.00000 -0.00000 -0.00000 2.35203 R8 2.53056 0.00001 0.00000 0.00001 0.00001 2.53057 R9 3.49968 0.00000 0.00000 0.00003 0.00003 3.49972 R10 2.06685 0.00000 0.00000 -0.00000 -0.00000 2.06684 R11 2.06562 -0.00000 0.00000 -0.00002 -0.00002 2.06560 R12 4.41960 0.00000 0.00000 -0.00018 -0.00018 4.41942 R13 2.76205 0.00001 0.00000 0.00004 0.00004 2.76209 R14 1.92252 -0.00000 0.00000 0.00000 0.00000 1.92252 R15 2.57104 0.00000 0.00000 0.00000 0.00000 2.57104 R16 2.91736 -0.00000 0.00000 -0.00005 -0.00005 2.91731 R17 2.91396 -0.00001 0.00000 -0.00001 -0.00001 2.91395 R18 2.06046 -0.00000 0.00000 0.00000 0.00000 2.06046 R19 2.32701 0.00000 0.00000 0.00000 0.00000 2.32702 R20 2.56419 -0.00000 0.00000 -0.00000 -0.00000 2.56419 R21 3.49806 -0.00002 0.00000 -0.00008 -0.00008 3.49797 R22 2.06901 0.00001 0.00000 0.00002 0.00002 2.06903 R23 2.06403 0.00000 0.00000 0.00000 0.00000 2.06404 R24 4.40889 0.00001 0.00000 0.00034 0.00034 4.40922 R25 2.74916 0.00000 0.00000 0.00001 0.00001 2.74916 R26 1.91187 0.00000 0.00000 0.00000 0.00000 1.91187 R27 2.58735 0.00000 0.00000 -0.00000 -0.00000 2.58735 R28 2.91160 -0.00000 0.00000 -0.00001 -0.00001 2.91159 R29 2.93605 -0.00001 0.00000 -0.00002 -0.00002 2.93603 R30 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 R31 2.33772 0.00000 0.00000 0.00001 0.00001 2.33773 R32 2.54028 0.00001 0.00000 0.00000 0.00000 2.54029 R33 2.82327 -0.00000 0.00000 0.00000 0.00000 2.82328 R34 2.07347 -0.00000 0.00000 -0.00000 -0.00000 2.07347 R35 2.06951 -0.00000 0.00000 0.00000 0.00000 2.06951 R36 2.61711 0.00000 0.00000 0.00001 0.00001 2.61712 R37 2.59209 -0.00000 0.00000 -0.00000 -0.00000 2.59209 R38 2.55229 -0.00001 0.00000 -0.00002 -0.00002 2.55227 R39 1.91269 -0.00000 0.00000 -0.00001 -0.00001 1.91267 R40 2.61215 0.00001 0.00000 0.00004 0.00004 2.61219 R41 2.04117 0.00000 0.00000 0.00000 0.00000 2.04118 R42 2.50549 -0.00000 0.00000 -0.00001 -0.00001 2.50548 R43 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R44 4.00435 -0.00000 0.00000 -0.00016 -0.00016 4.00419 R45 2.74382 0.00000 0.00000 0.00002 0.00002 2.74384 R46 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 R47 2.58787 0.00001 0.00000 0.00004 0.00004 2.58791 R48 2.91750 0.00000 0.00000 0.00001 0.00001 2.91750 R49 2.93020 0.00001 0.00000 -0.00000 -0.00000 2.93020 R50 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 R51 2.32818 0.00000 0.00000 0.00000 0.00000 2.32818 R52 2.55064 0.00000 0.00000 0.00001 0.00001 2.55065 R53 2.82280 -0.00000 0.00000 0.00001 0.00001 2.82281 R54 2.07117 -0.00000 0.00000 -0.00001 -0.00001 2.07116 R55 2.06665 0.00000 0.00000 -0.00000 -0.00000 2.06665 R56 2.61826 -0.00001 0.00000 -0.00002 -0.00002 2.61824 R57 2.59097 -0.00000 0.00000 0.00001 0.00001 2.59098 R58 2.55507 0.00000 0.00000 -0.00000 -0.00000 2.55506 R59 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 R60 2.61245 0.00000 0.00000 0.00001 0.00001 2.61246 R61 2.03901 -0.00000 0.00000 -0.00000 -0.00000 2.03901 R62 2.50663 0.00000 0.00000 0.00001 0.00001 2.50664 R63 2.04001 -0.00000 0.00000 -0.00000 -0.00000 2.04001 R64 4.01362 -0.00000 0.00000 0.00016 0.00016 4.01378 R65 2.32937 0.00001 0.00000 0.00001 0.00001 2.32938 R66 2.86994 -0.00000 0.00000 -0.00001 -0.00001 2.86994 R67 2.06802 0.00000 0.00000 0.00002 0.00002 2.06804 R68 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R69 2.06920 0.00000 0.00000 -0.00001 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0.00109 -0.02715 D187 1.58166 0.00001 0.00000 0.00396 0.00396 1.58562 D188 -2.36849 0.00001 0.00000 0.00431 0.00431 -2.36418 D189 -0.40759 -0.00000 0.00000 0.00309 0.00309 -0.40450 D190 -1.52159 0.00001 0.00000 0.00273 0.00273 -1.51886 D191 0.81145 0.00001 0.00000 0.00307 0.00307 0.81452 D192 2.77235 -0.00000 0.00000 0.00185 0.00185 2.77420 D193 -2.18238 0.00000 0.00000 0.00193 0.00193 -2.18044 D194 -0.05902 0.00000 0.00000 0.00192 0.00192 -0.05710 D195 2.06157 0.00000 0.00000 0.00196 0.00196 2.06353 D196 0.95796 -0.00000 0.00000 0.00161 0.00161 0.95957 D197 3.08132 -0.00000 0.00000 0.00160 0.00160 3.08291 D198 -1.08127 -0.00000 0.00000 0.00163 0.00163 -1.07964 D199 -2.16430 0.00000 0.00000 0.00286 0.00286 -2.16144 D200 -0.04150 0.00000 0.00000 0.00280 0.00280 -0.03871 D201 2.07970 0.00000 0.00000 0.00287 0.00287 2.08256 D202 0.98343 -0.00000 0.00000 0.00263 0.00263 0.98607 D203 3.10623 0.00000 0.00000 0.00257 0.00257 3.10880 D204 -1.05576 -0.00000 0.00000 0.00264 0.00264 -1.05311 D205 -2.30670 -0.00000 0.00000 0.00506 0.00506 -2.30163 D206 -0.17924 0.00000 0.00000 0.00501 0.00501 -0.17423 D207 1.93363 -0.00000 0.00000 0.00520 0.00520 1.93884 D208 0.83544 0.00000 0.00000 0.00481 0.00481 0.84026 D209 2.96290 0.00000 0.00000 0.00476 0.00476 2.96766 D210 -1.20741 0.00000 0.00000 0.00495 0.00495 -1.20246 D211 -1.90868 0.00000 0.00000 0.00498 0.00498 -1.90369 D212 0.20879 -0.00000 0.00000 0.00451 0.00451 0.21331 D213 2.33816 0.00000 0.00000 0.00483 0.00483 2.34299 D214 1.20663 0.00000 0.00000 0.00465 0.00465 1.21128 D215 -2.95908 0.00000 0.00000 0.00418 0.00418 -2.95491 D216 -0.82972 0.00000 0.00000 0.00450 0.00450 -0.82522 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.018363 0.001800 NO RMS Displacement 0.004217 0.001200 NO Predicted change in Energy=-1.170710D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4586 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0115 -DE/DX = 0.0 ! ! R3 R(1,56) 1.3631 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5324 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5433 -DE/DX = 0.0 ! ! R6 R(2,8) 1.092 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2446 -DE/DX = 0.0 ! ! R8 R(3,62) 1.3391 -DE/DX = 0.0 ! ! R9 R(5,6) 1.852 -DE/DX = 0.0 ! ! R10 R(5,9) 1.0937 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0931 -DE/DX = 0.0 ! ! R12 R(6,55) 2.3387 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4616 -DE/DX = 0.0 ! ! R14 R(11,17) 1.0174 -DE/DX = 0.0 ! ! R15 R(11,65) 1.3605 -DE/DX = 0.0 ! ! R16 R(12,13) 1.5438 -DE/DX = 0.0 ! ! R17 R(12,15) 1.542 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0903 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2314 -DE/DX = 0.0 ! ! R20 R(13,71) 1.3569 -DE/DX = 0.0 ! ! R21 R(15,16) 1.851 -DE/DX = 0.0 ! ! R22 R(15,19) 1.0949 -DE/DX = 0.0 ! ! R23 R(15,20) 1.0922 -DE/DX = 0.0 ! ! R24 R(16,55) 2.3333 -DE/DX = 0.0 ! ! R25 R(21,22) 1.4548 -DE/DX = 0.0 ! ! R26 R(21,31) 1.0117 -DE/DX = 0.0 ! ! R27 R(21,74) 1.3692 -DE/DX = 0.0 ! ! R28 R(22,23) 1.5407 -DE/DX = 0.0 ! ! R29 R(22,25) 1.5537 -DE/DX = 0.0 ! ! R30 R(22,32) 1.0944 -DE/DX = 0.0 ! ! R31 R(23,24) 1.2371 -DE/DX = 0.0 ! ! R32 R(23,80) 1.3443 -DE/DX = 0.0 ! ! R33 R(25,26) 1.494 -DE/DX = 0.0 ! ! R34 R(25,33) 1.0972 -DE/DX = 0.0 ! ! R35 R(25,34) 1.0951 -DE/DX = 0.0 ! ! R36 R(26,27) 1.3849 -DE/DX = 0.0 ! ! R37 R(26,28) 1.3717 -DE/DX = 0.0 ! ! R38 R(27,29) 1.3506 -DE/DX = 0.0 ! ! R39 R(27,35) 1.0121 -DE/DX = 0.0 ! ! R40 R(28,30) 1.3823 -DE/DX = 0.0 ! ! R41 R(28,36) 1.0801 -DE/DX = 0.0 ! ! R42 R(29,30) 1.3258 -DE/DX = 0.0 ! ! R43 R(29,37) 1.0797 -DE/DX = 0.0 ! ! R44 R(30,55) 2.1189 -DE/DX = 0.0 ! ! R45 R(38,39) 1.452 -DE/DX = 0.0 ! ! R46 R(38,48) 1.0209 -DE/DX = 0.0 ! ! R47 R(38,83) 1.3695 -DE/DX = 0.0 ! ! R48 R(39,40) 1.5439 -DE/DX = 0.0 ! ! R49 R(39,42) 1.5506 -DE/DX = 0.0 ! ! R50 R(39,49) 1.095 -DE/DX = 0.0 ! ! R51 R(40,41) 1.232 -DE/DX = 0.0 ! ! R52 R(40,89) 1.3497 -DE/DX = 0.0 ! ! R53 R(42,43) 1.4938 -DE/DX = 0.0 ! ! R54 R(42,50) 1.096 -DE/DX = 0.0 ! ! R55 R(42,51) 1.0936 -DE/DX = 0.0 ! ! R56 R(43,44) 1.3855 -DE/DX = 0.0 ! ! R57 R(43,45) 1.3711 -DE/DX = 0.0 ! ! R58 R(44,46) 1.3521 -DE/DX = 0.0 ! ! R59 R(44,52) 1.0121 -DE/DX = 0.0 ! ! R60 R(45,47) 1.3825 -DE/DX = 0.0 ! ! R61 R(45,53) 1.079 -DE/DX = 0.0 ! ! R62 R(46,47) 1.3265 -DE/DX = 0.0 ! ! R63 R(46,54) 1.0795 -DE/DX = 0.0 ! ! R64 R(47,55) 2.124 -DE/DX = 0.0 ! ! R65 R(56,57) 1.2327 -DE/DX = 0.0 ! ! R66 R(56,58) 1.5187 -DE/DX = 0.0 ! ! R67 R(58,59) 1.0944 -DE/DX = 0.0 ! ! R68 R(58,60) 1.0932 -DE/DX = 0.0 ! ! R69 R(58,61) 1.095 -DE/DX = 0.0 ! ! R70 R(62,63) 1.0101 -DE/DX = 0.0 ! ! R71 R(62,64) 1.0129 -DE/DX = 0.0 ! ! R72 R(65,66) 1.2343 -DE/DX = 0.0 ! ! R73 R(65,67) 1.5207 -DE/DX = 0.0 ! ! R74 R(67,68) 1.0947 -DE/DX = 0.0 ! ! R75 R(67,69) 1.0935 -DE/DX = 0.0 ! ! R76 R(67,70) 1.0951 -DE/DX = 0.0 ! ! R77 R(71,72) 1.0177 -DE/DX = 0.0 ! ! R78 R(71,73) 1.0116 -DE/DX = 0.0 ! ! R79 R(74,75) 1.2304 -DE/DX = 0.0 ! ! R80 R(74,76) 1.5161 -DE/DX = 0.0 ! ! R81 R(76,77) 1.0935 -DE/DX = 0.0 ! ! R82 R(76,78) 1.0931 -DE/DX = 0.0 ! ! R83 R(76,79) 1.0955 -DE/DX = 0.0 ! ! R84 R(80,81) 1.0107 -DE/DX = 0.0 ! ! R85 R(80,82) 1.0115 -DE/DX = 0.0 ! ! R86 R(83,84) 1.2326 -DE/DX = 0.0 ! ! R87 R(83,85) 1.5183 -DE/DX = 0.0 ! ! R88 R(85,86) 1.0961 -DE/DX = 0.0 ! ! R89 R(85,87) 1.0921 -DE/DX = 0.0 ! ! R90 R(85,88) 1.0941 -DE/DX = 0.0 ! ! R91 R(89,90) 1.0096 -DE/DX = 0.0 ! ! R92 R(89,91) 1.0108 -DE/DX = 0.0 ! ! A1 A(2,1,7) 117.2114 -DE/DX = 0.0 ! ! A2 A(2,1,56) 122.6802 -DE/DX = 0.0 ! ! A3 A(7,1,56) 119.9995 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.0501 -DE/DX = 0.0 ! ! A5 A(1,2,5) 111.1678 -DE/DX = 0.0 ! ! A6 A(1,2,8) 106.7437 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.5885 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.9469 -DE/DX = 0.0 ! ! A9 A(5,2,8) 109.2271 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.0975 -DE/DX = 0.0 ! ! A11 A(2,3,62) 117.2626 -DE/DX = 0.0 ! ! A12 A(4,3,62) 122.6113 -DE/DX = 0.0 ! ! A13 A(2,5,6) 112.4723 -DE/DX = 0.0 ! ! A14 A(2,5,9) 107.1952 -DE/DX = 0.0 ! ! A15 A(2,5,10) 109.1117 -DE/DX = 0.0 ! ! A16 A(6,5,9) 109.5793 -DE/DX = 0.0 ! ! A17 A(6,5,10) 110.4082 -DE/DX = 0.0 ! ! A18 A(9,5,10) 107.9236 -DE/DX = 0.0 ! ! A19 A(5,6,55) 104.5439 -DE/DX = 0.0 ! ! A20 A(12,11,17) 117.1849 -DE/DX = 0.0 ! ! A21 A(12,11,65) 123.1962 -DE/DX = 0.0 ! ! A22 A(17,11,65) 119.6089 -DE/DX = 0.0 ! ! A23 A(11,12,13) 111.5334 -DE/DX = 0.0 ! ! A24 A(11,12,15) 108.8425 -DE/DX = 0.0 ! ! A25 A(11,12,18) 106.7179 -DE/DX = 0.0 ! ! A26 A(13,12,15) 113.8104 -DE/DX = 0.0 ! ! A27 A(13,12,18) 105.4227 -DE/DX = 0.0 ! ! A28 A(15,12,18) 110.2468 -DE/DX = 0.0 ! ! A29 A(12,13,14) 121.2212 -DE/DX = 0.0 ! ! A30 A(12,13,71) 115.9194 -DE/DX = 0.0 ! ! A31 A(14,13,71) 122.8594 -DE/DX = 0.0 ! ! A32 A(12,15,16) 114.5056 -DE/DX = 0.0 ! ! A33 A(12,15,19) 107.1948 -DE/DX = 0.0 ! ! A34 A(12,15,20) 109.6144 -DE/DX = 0.0 ! ! A35 A(16,15,19) 109.0316 -DE/DX = 0.0 ! ! A36 A(16,15,20) 108.9145 -DE/DX = 0.0 ! ! A37 A(19,15,20) 107.337 -DE/DX = 0.0 ! ! A38 A(15,16,55) 101.9111 -DE/DX = 0.0 ! ! A39 A(22,21,31) 118.7822 -DE/DX = 0.0 ! ! A40 A(22,21,74) 120.5563 -DE/DX = 0.0 ! ! A41 A(31,21,74) 119.2526 -DE/DX = 0.0 ! ! A42 A(21,22,23) 112.8622 -DE/DX = 0.0 ! ! A43 A(21,22,25) 108.7744 -DE/DX = 0.0 ! ! A44 A(21,22,32) 108.9622 -DE/DX = 0.0 ! ! A45 A(23,22,25) 111.3733 -DE/DX = 0.0 ! ! A46 A(23,22,32) 105.0179 -DE/DX = 0.0 ! ! A47 A(25,22,32) 109.7574 -DE/DX = 0.0 ! ! A48 A(22,23,24) 119.7866 -DE/DX = 0.0 ! ! A49 A(22,23,80) 116.4455 -DE/DX = 0.0 ! ! A50 A(24,23,80) 123.6883 -DE/DX = 0.0 ! ! A51 A(22,25,26) 114.7409 -DE/DX = 0.0 ! ! A52 A(22,25,33) 107.3218 -DE/DX = 0.0 ! ! A53 A(22,25,34) 109.1911 -DE/DX = 0.0 ! ! A54 A(26,25,33) 110.1323 -DE/DX = 0.0 ! ! A55 A(26,25,34) 108.1316 -DE/DX = 0.0 ! ! A56 A(33,25,34) 107.0624 -DE/DX = 0.0 ! ! A57 A(25,26,27) 123.8934 -DE/DX = 0.0 ! ! A58 A(25,26,28) 131.2815 -DE/DX = 0.0 ! ! A59 A(27,26,28) 104.8197 -DE/DX = 0.0 ! ! A60 A(26,27,29) 108.644 -DE/DX = 0.0 ! ! A61 A(26,27,35) 126.2603 -DE/DX = 0.0 ! ! A62 A(29,27,35) 125.092 -DE/DX = 0.0 ! ! A63 A(26,28,30) 109.8841 -DE/DX = 0.0 ! ! A64 A(26,28,36) 128.6213 -DE/DX = 0.0 ! ! A65 A(30,28,36) 121.4941 -DE/DX = 0.0 ! ! A66 A(27,29,30) 110.2981 -DE/DX = 0.0 ! ! A67 A(27,29,37) 124.05 -DE/DX = 0.0 ! ! A68 A(30,29,37) 125.6508 -DE/DX = 0.0 ! ! A69 A(28,30,29) 106.3504 -DE/DX = 0.0 ! ! A70 A(28,30,55) 127.3065 -DE/DX = 0.0 ! ! A71 A(29,30,55) 125.3234 -DE/DX = 0.0 ! ! A72 A(39,38,48) 118.4725 -DE/DX = 0.0 ! ! A73 A(39,38,83) 121.4855 -DE/DX = 0.0 ! ! A74 A(48,38,83) 118.3391 -DE/DX = 0.0 ! ! A75 A(38,39,40) 114.4649 -DE/DX = 0.0 ! ! A76 A(38,39,42) 111.8644 -DE/DX = 0.0 ! ! A77 A(38,39,49) 106.2727 -DE/DX = 0.0 ! ! A78 A(40,39,42) 108.8302 -DE/DX = 0.0 ! ! A79 A(40,39,49) 105.6065 -DE/DX = 0.0 ! ! A80 A(42,39,49) 109.5093 -DE/DX = 0.0 ! ! A81 A(39,40,41) 120.2641 -DE/DX = 0.0 ! ! A82 A(39,40,89) 116.0482 -DE/DX = 0.0 ! ! A83 A(41,40,89) 123.6846 -DE/DX = 0.0 ! ! A84 A(39,42,43) 114.0397 -DE/DX = 0.0 ! ! A85 A(39,42,50) 108.8333 -DE/DX = 0.0 ! ! A86 A(39,42,51) 107.5219 -DE/DX = 0.0 ! ! A87 A(43,42,50) 108.0697 -DE/DX = 0.0 ! ! A88 A(43,42,51) 111.2822 -DE/DX = 0.0 ! ! A89 A(50,42,51) 106.8381 -DE/DX = 0.0 ! ! A90 A(42,43,44) 124.5321 -DE/DX = 0.0 ! ! A91 A(42,43,45) 130.7083 -DE/DX = 0.0 ! ! A92 A(44,43,45) 104.7358 -DE/DX = 0.0 ! ! A93 A(43,44,46) 108.6535 -DE/DX = 0.0 ! ! A94 A(43,44,52) 126.2023 -DE/DX = 0.0 ! ! A95 A(46,44,52) 125.1396 -DE/DX = 0.0 ! ! A96 A(43,45,47) 110.0646 -DE/DX = 0.0 ! ! A97 A(43,45,53) 128.0008 -DE/DX = 0.0 ! ! A98 A(47,45,53) 121.9185 -DE/DX = 0.0 ! ! A99 A(44,46,47) 110.2999 -DE/DX = 0.0 ! ! A100 A(44,46,54) 123.7319 -DE/DX = 0.0 ! ! A101 A(47,46,54) 125.968 -DE/DX = 0.0 ! ! A102 A(45,47,46) 106.246 -DE/DX = 0.0 ! ! A103 A(45,47,55) 126.0882 -DE/DX = 0.0 ! ! A104 A(46,47,55) 127.6395 -DE/DX = 0.0 ! ! A105 A(6,55,16) 123.1672 -DE/DX = 0.0 ! ! A106 A(6,55,30) 110.9127 -DE/DX = 0.0 ! ! A107 A(6,55,47) 105.8156 -DE/DX = 0.0 ! ! A108 A(16,55,30) 108.744 -DE/DX = 0.0 ! ! A109 A(16,55,47) 108.0998 -DE/DX = 0.0 ! ! A110 A(30,55,47) 96.7566 -DE/DX = 0.0 ! ! A111 A(1,56,57) 122.4777 -DE/DX = 0.0 ! ! A112 A(1,56,58) 115.5473 -DE/DX = 0.0 ! ! A113 A(57,56,58) 121.9749 -DE/DX = 0.0 ! ! A114 A(56,58,59) 108.8032 -DE/DX = 0.0 ! ! A115 A(56,58,60) 113.6152 -DE/DX = 0.0 ! ! A116 A(56,58,61) 108.8749 -DE/DX = 0.0 ! ! A117 A(59,58,60) 109.0334 -DE/DX = 0.0 ! ! A118 A(59,58,61) 107.4651 -DE/DX = 0.0 ! ! A119 A(60,58,61) 108.8716 -DE/DX = 0.0 ! ! A120 A(3,62,63) 121.9643 -DE/DX = 0.0 ! ! A121 A(3,62,64) 119.649 -DE/DX = 0.0 ! ! A122 A(63,62,64) 118.1054 -DE/DX = 0.0 ! ! A123 A(11,65,66) 123.3299 -DE/DX = 0.0 ! ! A124 A(11,65,67) 115.1618 -DE/DX = 0.0 ! ! A125 A(66,65,67) 121.5074 -DE/DX = 0.0 ! ! A126 A(65,67,68) 108.9126 -DE/DX = 0.0 ! ! A127 A(65,67,69) 113.5324 -DE/DX = 0.0 ! ! A128 A(65,67,70) 108.9229 -DE/DX = 0.0 ! ! A129 A(68,67,69) 108.9879 -DE/DX = 0.0 ! ! A130 A(68,67,70) 107.3903 -DE/DX = 0.0 ! ! A131 A(69,67,70) 108.9163 -DE/DX = 0.0 ! ! A132 A(13,71,72) 122.6726 -DE/DX = 0.0 ! ! A133 A(13,71,73) 117.9804 -DE/DX = 0.0 ! ! A134 A(72,71,73) 118.303 -DE/DX = 0.0 ! ! A135 A(21,74,75) 121.1806 -DE/DX = 0.0 ! ! A136 A(21,74,76) 116.0458 -DE/DX = 0.0 ! ! A137 A(75,74,76) 122.7736 -DE/DX = 0.0 ! ! A138 A(74,76,77) 108.9713 -DE/DX = 0.0 ! ! A139 A(74,76,78) 113.3749 -DE/DX = 0.0 ! ! A140 A(74,76,79) 108.8181 -DE/DX = 0.0 ! ! A141 A(77,76,78) 109.2463 -DE/DX = 0.0 ! ! A142 A(77,76,79) 107.5814 -DE/DX = 0.0 ! ! A143 A(78,76,79) 108.6887 -DE/DX = 0.0 ! ! A144 A(23,80,81) 121.1078 -DE/DX = 0.0 ! ! A145 A(23,80,82) 119.6463 -DE/DX = 0.0 ! ! A146 A(81,80,82) 118.5782 -DE/DX = 0.0 ! ! A147 A(38,83,84) 122.6365 -DE/DX = 0.0 ! ! A148 A(38,83,85) 115.3316 -DE/DX = 0.0 ! ! A149 A(84,83,85) 122.0134 -DE/DX = 0.0 ! ! A150 A(83,85,86) 108.9043 -DE/DX = 0.0 ! ! A151 A(83,85,87) 112.9116 -DE/DX = 0.0 ! ! A152 A(83,85,88) 108.7106 -DE/DX = 0.0 ! ! A153 A(86,85,87) 109.058 -DE/DX = 0.0 ! ! A154 A(86,85,88) 107.3644 -DE/DX = 0.0 ! ! A155 A(87,85,88) 109.7376 -DE/DX = 0.0 ! ! A156 A(40,89,90) 121.1572 -DE/DX = 0.0 ! ! A157 A(40,89,91) 119.4957 -DE/DX = 0.0 ! ! A158 A(90,89,91) 119.3343 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 41.8664 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -80.2376 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 160.7321 -DE/DX = 0.0 ! ! D4 D(56,1,2,3) -141.935 -DE/DX = 0.0 ! ! D5 D(56,1,2,5) 95.961 -DE/DX = 0.0 ! ! D6 D(56,1,2,8) -23.0693 -DE/DX = 0.0 ! ! D7 D(2,1,56,57) 1.5607 -DE/DX = 0.0 ! ! D8 D(2,1,56,58) -178.5302 -DE/DX = 0.0 ! ! D9 D(7,1,56,57) 177.6569 -DE/DX = 0.0 ! ! D10 D(7,1,56,58) -2.434 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -55.5763 -DE/DX = 0.0 ! ! D12 D(1,2,3,62) 122.5289 -DE/DX = 0.0 ! ! D13 D(5,2,3,4) 66.2638 -DE/DX = 0.0 ! ! D14 D(5,2,3,62) -115.631 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) -171.684 -DE/DX = 0.0 ! ! D16 D(8,2,3,62) 6.4213 -DE/DX = 0.0 ! ! D17 D(1,2,5,6) -173.3674 -DE/DX = 0.0 ! ! D18 D(1,2,5,9) -52.8617 -DE/DX = 0.0 ! ! D19 D(1,2,5,10) 63.7646 -DE/DX = 0.0 ! ! D20 D(3,2,5,6) 67.202 -DE/DX = 0.0 ! ! D21 D(3,2,5,9) -172.2923 -DE/DX = 0.0 ! ! D22 D(3,2,5,10) -55.666 -DE/DX = 0.0 ! ! D23 D(8,2,5,6) -55.8357 -DE/DX = 0.0 ! ! D24 D(8,2,5,9) 64.6699 -DE/DX = 0.0 ! ! D25 D(8,2,5,10) -178.7038 -DE/DX = 0.0 ! ! D26 D(2,3,62,63) 4.4798 -DE/DX = 0.0 ! ! D27 D(2,3,62,64) 178.2706 -DE/DX = 0.0 ! ! D28 D(4,3,62,63) -177.4663 -DE/DX = 0.0 ! ! D29 D(4,3,62,64) -3.6755 -DE/DX = 0.0 ! ! D30 D(2,5,6,55) -144.6889 -DE/DX = 0.0 ! ! D31 D(9,5,6,55) 96.1886 -DE/DX = 0.0 ! ! D32 D(10,5,6,55) -22.5519 -DE/DX = 0.0 ! ! D33 D(5,6,55,16) 78.5704 -DE/DX = 0.0 ! ! D34 D(5,6,55,30) -52.7822 -DE/DX = 0.0 ! ! D35 D(5,6,55,47) -156.6183 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) 75.5307 -DE/DX = 0.0 ! ! D37 D(17,11,12,15) -50.856 -DE/DX = 0.0 ! ! D38 D(17,11,12,18) -169.8223 -DE/DX = 0.0 ! ! D39 D(65,11,12,13) -105.6251 -DE/DX = 0.0 ! ! D40 D(65,11,12,15) 127.9882 -DE/DX = 0.0 ! ! D41 D(65,11,12,18) 9.0219 -DE/DX = 0.0 ! ! D42 D(12,11,65,66) 1.0159 -DE/DX = 0.0 ! ! D43 D(12,11,65,67) -178.6383 -DE/DX = 0.0 ! ! D44 D(17,11,65,66) 179.8333 -DE/DX = 0.0 ! ! D45 D(17,11,65,67) 0.1792 -DE/DX = 0.0 ! ! D46 D(11,12,13,14) 123.6865 -DE/DX = 0.0 ! ! D47 D(11,12,13,71) -56.3447 -DE/DX = 0.0 ! ! D48 D(15,12,13,14) -112.6978 -DE/DX = 0.0 ! ! D49 D(15,12,13,71) 67.271 -DE/DX = 0.0 ! ! D50 D(18,12,13,14) 8.2411 -DE/DX = 0.0 ! ! D51 D(18,12,13,71) -171.7901 -DE/DX = 0.0 ! ! D52 D(11,12,15,16) 178.738 -DE/DX = 0.0 ! ! D53 D(11,12,15,19) -60.1842 -DE/DX = 0.0 ! ! D54 D(11,12,15,20) 56.0108 -DE/DX = 0.0 ! ! D55 D(13,12,15,16) 53.6739 -DE/DX = 0.0 ! ! D56 D(13,12,15,19) 174.7516 -DE/DX = 0.0 ! ! D57 D(13,12,15,20) -69.0534 -DE/DX = 0.0 ! ! D58 D(18,12,15,16) -64.5286 -DE/DX = 0.0 ! ! D59 D(18,12,15,19) 56.5492 -DE/DX = 0.0 ! ! D60 D(18,12,15,20) 172.7442 -DE/DX = 0.0 ! ! D61 D(12,13,71,72) 7.0377 -DE/DX = 0.0 ! ! D62 D(12,13,71,73) 175.1423 -DE/DX = 0.0 ! ! D63 D(14,13,71,72) -172.994 -DE/DX = 0.0 ! ! D64 D(14,13,71,73) -4.8894 -DE/DX = 0.0 ! ! D65 D(12,15,16,55) -132.6445 -DE/DX = 0.0 ! ! D66 D(19,15,16,55) 107.295 -DE/DX = 0.0 ! ! D67 D(20,15,16,55) -9.5394 -DE/DX = 0.0 ! ! D68 D(15,16,55,6) -5.3948 -DE/DX = 0.0 ! ! D69 D(15,16,55,30) 126.8328 -DE/DX = 0.0 ! ! D70 D(15,16,55,47) -129.185 -DE/DX = 0.0 ! ! D71 D(31,21,22,23) 119.9517 -DE/DX = 0.0 ! ! D72 D(31,21,22,25) -4.178 -DE/DX = 0.0 ! ! D73 D(31,21,22,32) -123.8028 -DE/DX = 0.0 ! ! D74 D(74,21,22,23) -73.694 -DE/DX = 0.0 ! ! D75 D(74,21,22,25) 162.1762 -DE/DX = 0.0 ! ! D76 D(74,21,22,32) 42.5515 -DE/DX = 0.0 ! ! D77 D(22,21,74,75) 7.3141 -DE/DX = 0.0 ! ! D78 D(22,21,74,76) -172.6693 -DE/DX = 0.0 ! ! D79 D(31,21,74,75) 173.6048 -DE/DX = 0.0 ! ! D80 D(31,21,74,76) -6.3785 -DE/DX = 0.0 ! ! D81 D(21,22,23,24) 151.5754 -DE/DX = 0.0 ! ! D82 D(21,22,23,80) -31.5505 -DE/DX = 0.0 ! ! D83 D(25,22,23,24) -85.7349 -DE/DX = 0.0 ! ! D84 D(25,22,23,80) 91.1392 -DE/DX = 0.0 ! ! D85 D(32,22,23,24) 33.0051 -DE/DX = 0.0 ! ! D86 D(32,22,23,80) -150.1208 -DE/DX = 0.0 ! ! D87 D(21,22,25,26) -177.5178 -DE/DX = 0.0 ! ! D88 D(21,22,25,33) -54.7866 -DE/DX = 0.0 ! ! D89 D(21,22,25,34) 60.9346 -DE/DX = 0.0 ! ! D90 D(23,22,25,26) 57.4742 -DE/DX = 0.0 ! ! D91 D(23,22,25,33) -179.7945 -DE/DX = 0.0 ! ! D92 D(23,22,25,34) -64.0734 -DE/DX = 0.0 ! ! D93 D(32,22,25,26) -58.3894 -DE/DX = 0.0 ! ! D94 D(32,22,25,33) 64.3418 -DE/DX = 0.0 ! ! D95 D(32,22,25,34) -179.937 -DE/DX = 0.0 ! ! D96 D(22,23,80,81) 8.7797 -DE/DX = 0.0 ! ! D97 D(22,23,80,82) 179.2815 -DE/DX = 0.0 ! ! D98 D(24,23,80,81) -174.4809 -DE/DX = 0.0 ! ! D99 D(24,23,80,82) -3.9791 -DE/DX = 0.0 ! ! D100 D(22,25,26,27) 69.909 -DE/DX = 0.0 ! ! D101 D(22,25,26,28) -109.1086 -DE/DX = 0.0 ! ! D102 D(33,25,26,27) -51.2954 -DE/DX = 0.0 ! ! D103 D(33,25,26,28) 129.687 -DE/DX = 0.0 ! ! D104 D(34,25,26,27) -167.9671 -DE/DX = 0.0 ! ! D105 D(34,25,26,28) 13.0153 -DE/DX = 0.0 ! ! D106 D(25,26,27,29) -178.7046 -DE/DX = 0.0 ! ! D107 D(25,26,27,35) 1.9707 -DE/DX = 0.0 ! ! D108 D(28,26,27,29) 0.5317 -DE/DX = 0.0 ! ! D109 D(28,26,27,35) -178.793 -DE/DX = 0.0 ! ! D110 D(25,26,28,30) 178.5375 -DE/DX = 0.0 ! ! D111 D(25,26,28,36) -1.1983 -DE/DX = 0.0 ! ! D112 D(27,26,28,30) -0.619 -DE/DX = 0.0 ! ! D113 D(27,26,28,36) 179.6452 -DE/DX = 0.0 ! ! D114 D(26,27,29,30) -0.2565 -DE/DX = 0.0 ! ! D115 D(26,27,29,37) -179.9004 -DE/DX = 0.0 ! ! D116 D(35,27,29,30) 179.078 -DE/DX = 0.0 ! ! D117 D(35,27,29,37) -0.5659 -DE/DX = 0.0 ! ! D118 D(26,28,30,29) 0.4789 -DE/DX = 0.0 ! ! D119 D(26,28,30,55) -168.363 -DE/DX = 0.0 ! ! D120 D(36,28,30,29) -179.7632 -DE/DX = 0.0 ! ! D121 D(36,28,30,55) 11.3949 -DE/DX = 0.0 ! ! D122 D(27,29,30,28) -0.1315 -DE/DX = 0.0 ! ! D123 D(27,29,30,55) 168.9941 -DE/DX = 0.0 ! ! D124 D(37,29,30,28) 179.5053 -DE/DX = 0.0 ! ! D125 D(37,29,30,55) -11.369 -DE/DX = 0.0 ! ! D126 D(28,30,55,6) -39.9033 -DE/DX = 0.0 ! ! D127 D(28,30,55,16) -178.332 -DE/DX = 0.0 ! ! D128 D(28,30,55,47) 69.9172 -DE/DX = 0.0 ! ! D129 D(29,30,55,6) 153.252 -DE/DX = 0.0 ! ! D130 D(29,30,55,16) 14.8232 -DE/DX = 0.0 ! ! D131 D(29,30,55,47) -96.9276 -DE/DX = 0.0 ! ! D132 D(48,38,39,40) 87.1243 -DE/DX = 0.0 ! ! D133 D(48,38,39,42) -37.2545 -DE/DX = 0.0 ! ! D134 D(48,38,39,49) -156.7263 -DE/DX = 0.0 ! ! D135 D(83,38,39,40) -107.9945 -DE/DX = 0.0 ! ! D136 D(83,38,39,42) 127.6267 -DE/DX = 0.0 ! ! D137 D(83,38,39,49) 8.1549 -DE/DX = 0.0 ! ! D138 D(39,38,83,84) 6.8993 -DE/DX = 0.0 ! ! D139 D(39,38,83,85) -174.6365 -DE/DX = 0.0 ! ! D140 D(48,38,83,84) 171.8 -DE/DX = 0.0 ! ! D141 D(48,38,83,85) -9.7357 -DE/DX = 0.0 ! ! D142 D(38,39,40,41) -175.2562 -DE/DX = 0.0 ! ! D143 D(38,39,40,89) 5.3651 -DE/DX = 0.0 ! ! D144 D(42,39,40,41) -49.2806 -DE/DX = 0.0 ! ! D145 D(42,39,40,89) 131.3407 -DE/DX = 0.0 ! ! D146 D(49,39,40,41) 68.2101 -DE/DX = 0.0 ! ! D147 D(49,39,40,89) -111.1686 -DE/DX = 0.0 ! ! D148 D(38,39,42,43) -58.5779 -DE/DX = 0.0 ! ! D149 D(38,39,42,50) 62.1516 -DE/DX = 0.0 ! ! D150 D(38,39,42,51) 177.5321 -DE/DX = 0.0 ! ! D151 D(40,39,42,43) 173.9548 -DE/DX = 0.0 ! ! D152 D(40,39,42,50) -65.3158 -DE/DX = 0.0 ! ! D153 D(40,39,42,51) 50.0648 -DE/DX = 0.0 ! ! D154 D(49,39,42,43) 58.9701 -DE/DX = 0.0 ! ! D155 D(49,39,42,50) 179.6995 -DE/DX = 0.0 ! ! D156 D(49,39,42,51) -64.9199 -DE/DX = 0.0 ! ! D157 D(39,40,89,90) -0.3935 -DE/DX = 0.0 ! ! D158 D(39,40,89,91) 178.2939 -DE/DX = 0.0 ! ! D159 D(41,40,89,90) -179.7485 -DE/DX = 0.0 ! ! D160 D(41,40,89,91) -1.0612 -DE/DX = 0.0 ! ! D161 D(39,42,43,44) -81.9113 -DE/DX = 0.0 ! ! D162 D(39,42,43,45) 96.0321 -DE/DX = 0.0 ! ! D163 D(50,42,43,44) 156.9343 -DE/DX = 0.0 ! ! D164 D(50,42,43,45) -25.1223 -DE/DX = 0.0 ! ! D165 D(51,42,43,44) 39.9283 -DE/DX = 0.0 ! ! D166 D(51,42,43,45) -142.1283 -DE/DX = 0.0 ! ! D167 D(42,43,44,46) 178.5188 -DE/DX = 0.0 ! ! D168 D(42,43,44,52) -2.2276 -DE/DX = 0.0 ! ! D169 D(45,43,44,46) 0.1307 -DE/DX = 0.0 ! ! D170 D(45,43,44,52) 179.3843 -DE/DX = 0.0 ! ! D171 D(42,43,45,47) -178.3388 -DE/DX = 0.0 ! ! D172 D(42,43,45,53) 0.2045 -DE/DX = 0.0 ! ! D173 D(44,43,45,47) -0.0905 -DE/DX = 0.0 ! ! D174 D(44,43,45,53) 178.4527 -DE/DX = 0.0 ! ! D175 D(43,44,46,47) -0.1276 -DE/DX = 0.0 ! ! D176 D(43,44,46,54) 179.7113 -DE/DX = 0.0 ! ! D177 D(52,44,46,47) -179.3911 -DE/DX = 0.0 ! ! D178 D(52,44,46,54) 0.4478 -DE/DX = 0.0 ! ! D179 D(43,45,47,46) 0.0167 -DE/DX = 0.0 ! ! D180 D(43,45,47,55) -178.2298 -DE/DX = 0.0 ! ! D181 D(53,45,47,46) -178.6309 -DE/DX = 0.0 ! ! D182 D(53,45,47,55) 3.1226 -DE/DX = 0.0 ! ! D183 D(44,46,47,45) 0.0683 -DE/DX = 0.0 ! ! D184 D(44,46,47,55) 178.2788 -DE/DX = 0.0 ! ! D185 D(54,46,47,45) -179.7662 -DE/DX = 0.0 ! ! D186 D(54,46,47,55) -1.5557 -DE/DX = 0.0 ! ! D187 D(45,47,55,6) 90.8496 -DE/DX = 0.0 ! ! D188 D(45,47,55,16) -135.4574 -DE/DX = 0.0 ! ! D189 D(45,47,55,30) -23.1759 -DE/DX = 0.0 ! ! D190 D(46,47,55,6) -87.0243 -DE/DX = 0.0 ! ! D191 D(46,47,55,16) 46.6687 -DE/DX = 0.0 ! ! D192 D(46,47,55,30) 158.9502 -DE/DX = 0.0 ! ! D193 D(1,56,58,59) -124.9303 -DE/DX = 0.0 ! ! D194 D(1,56,58,60) -3.2717 -DE/DX = 0.0 ! ! D195 D(1,56,58,61) 118.2316 -DE/DX = 0.0 ! ! D196 D(57,56,58,59) 54.9794 -DE/DX = 0.0 ! ! D197 D(57,56,58,60) 176.6379 -DE/DX = 0.0 ! ! D198 D(57,56,58,61) -61.8588 -DE/DX = 0.0 ! ! D199 D(11,65,67,68) -123.8415 -DE/DX = 0.0 ! ! D200 D(11,65,67,69) -2.2177 -DE/DX = 0.0 ! ! D201 D(11,65,67,70) 119.3221 -DE/DX = 0.0 ! ! D202 D(66,65,67,68) 56.4974 -DE/DX = 0.0 ! ! D203 D(66,65,67,69) 178.1213 -DE/DX = 0.0 ! ! D204 D(66,65,67,70) -60.339 -DE/DX = 0.0 ! ! D205 D(21,74,76,77) -131.8738 -DE/DX = 0.0 ! ! D206 D(21,74,76,78) -9.9824 -DE/DX = 0.0 ! ! D207 D(21,74,76,79) 111.0871 -DE/DX = 0.0 ! ! D208 D(75,74,76,77) 48.1431 -DE/DX = 0.0 ! ! D209 D(75,74,76,78) 170.0345 -DE/DX = 0.0 ! ! D210 D(75,74,76,79) -68.8959 -DE/DX = 0.0 ! ! D211 D(38,83,85,86) -109.0736 -DE/DX = 0.0 ! ! D212 D(38,83,85,87) 12.2215 -DE/DX = 0.0 ! ! D213 D(38,83,85,88) 134.2435 -DE/DX = 0.0 ! ! D214 D(84,83,85,86) 69.4012 -DE/DX = 0.0 ! ! D215 D(84,83,85,87) -169.3037 -DE/DX = 0.0 ! ! D216 D(84,83,85,88) -47.2817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jan 5 02:35:54 2025, MaxMem= 4026531840 cpu: 1.8 elap: 0.2 (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 0.975765D+01 0.248015D+02 0.827288D+02 x 0.391125D+01 0.994140D+01 0.331609D+02 y -0.891132D+01 -0.226503D+02 -0.755533D+02 z -0.708659D+00 -0.180123D+01 -0.600826D+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 0.557648D+03 0.826350D+02 0.919438D+02 aniso 0.850936D+02 0.126096D+02 0.140300D+02 xx 0.533571D+03 0.790670D+02 0.879739D+02 yx -0.599432D+01 -0.888266D+00 -0.988330D+00 yy 0.613258D+03 0.908754D+02 0.101113D+03 zx -0.449013D+01 -0.665368D+00 -0.740322D+00 zy 0.493509D+01 0.731305D+00 0.813687D+00 zz 0.526117D+03 0.779624D+02 0.867449D+02 ---------------------------------------------------------------------- Dipole orientation: 7 8.94804338 1.96528255 -5.91899211 6 7.71686321 -0.24753895 -7.00738562 6 8.26576199 -0.21235552 -9.85050341 8 7.70013533 1.67313368 -11.13776818 6 4.85086697 -0.23039260 -6.46760292 16 3.27899148 -3.18410057 -7.49356992 1 8.82174339 3.60427139 -6.89456724 1 8.56700609 -1.90114826 -6.11233146 1 4.61456656 0.00780517 -4.42817193 1 3.99661789 1.40205810 -7.40148680 7 5.16572517 2.92414541 -16.00795838 6 2.52798749 2.90574492 -15.18886391 6 1.95081463 5.12651741 -13.38719566 8 0.25655969 6.65120593 -13.85604039 6 1.90918108 0.28885665 -14.06631670 16 -1.35997601 -0.03822534 -12.86547448 1 6.48383665 2.33517158 -14.73840149 1 1.38376289 3.25026159 -16.86741571 1 2.22175634 -1.10740757 -15.56082200 1 3.22911676 -0.13947671 -12.53839828 7 -8.44674445 1.06423189 3.47371476 6 -7.86056056 0.59486848 0.82910783 6 -8.05203925 -2.22011610 0.11036440 8 -8.59722775 -2.82470644 -2.08102027 6 -5.19019338 1.66823697 0.24821623 6 -4.37582230 1.41728318 -2.44338241 7 -5.42499022 2.77659165 -4.41842697 6 -2.58732488 -0.09409629 -3.55510144 6 -4.29798163 2.05807318 -6.59277357 7 -2.56265668 0.30957735 -6.13575493 1 -7.10918213 1.85680251 4.58636809 1 -9.26808163 1.54599968 -0.35029914 1 -5.19132194 3.66401725 0.81049135 1 -3.79627407 0.70369811 1.43545306 1 -6.79317155 4.10556415 -4.27601957 1 -1.33128375 -1.44063957 -2.67443555 1 -4.75871165 2.82581587 -8.42606391 7 -11.01369758 -6.30906792 -5.74985267 6 -10.37645236 -8.96070522 -6.05196860 6 -12.03336798 -10.78696034 -4.49273109 8 -11.56375304 -13.06716062 -4.46889396 6 -7.55903158 -9.48268546 -5.43897554 6 -5.74542968 -8.01692529 -7.02976495 7 -5.00675645 -8.69674746 -9.44792095 6 -4.51767778 -5.78223519 -6.56941660 6 -3.40617784 -6.91805949 -10.34390172 7 -3.06833880 -5.11329556 -8.63747181 1 -10.19999981 -5.32648071 -4.30266750 1 -10.74983164 -9.42469896 -8.03369240 1 -7.20628219 -9.00321231 -3.45518287 1 -7.24789413 -11.51705905 -5.62758186 1 -5.54593055 -10.26923233 -10.39363117 1 -4.62526739 -4.61066094 -4.90406148 1 -2.54355901 -6.99731031 -12.19086144 30 -0.69849277 -1.88613855 -8.91757255 6 10.10675634 1.92177167 -3.61889171 8 10.23928943 -0.00823928 -2.32141418 6 11.23310157 4.41543172 -2.75310617 1 13.23164751 4.12522824 -2.30779470 1 11.06689592 5.92797011 -4.15024906 1 10.28810248 5.00761238 -1.01015588 7 9.42466211 -2.23636258 -10.83237541 1 9.81202924 -3.78538123 -9.78629131 1 9.77641697 -2.30689398 -12.71246804 6 5.90288796 3.64063837 -18.36453895 8 4.41532929 4.37034809 -20.00621492 6 8.72716094 3.46859667 -18.86647018 1 9.41305319 5.32108992 -19.48044013 1 9.82131397 2.85705011 -17.22375284 1 9.05298680 2.14208744 -20.42098635 7 3.41534638 5.27613514 -11.28771125 1 4.93743069 4.13626979 -11.00030851 1 3.18435590 6.78656855 -10.13880732 6 -10.88871304 0.94646780 4.32065471 8 -12.60625000 0.20047190 2.94225021 6 -11.32390918 1.78488661 7.02544971 1 -12.48283877 0.37106212 7.98881613 1 -9.57464108 2.06947255 8.08658824 1 -12.38729728 3.56111586 7.01125366 7 -7.48109425 -3.89454088 1.93337301 1 -7.19888821 -3.33205083 3.73666457 1 -7.59628360 -5.76707920 1.56699843 6 -12.18187056 -4.97639097 -7.63569262 8 -12.96737515 -5.98266915 -9.58407392 6 -12.50816905 -2.17014661 -7.13530817 1 -14.51553172 -1.77501897 -6.81233063 1 -11.42110265 -1.51205787 -5.50924002 1 -11.93778307 -1.12453711 -8.82531711 7 -13.97888806 -9.73002211 -3.22639570 1 -14.30147999 -7.85106940 -3.30185189 1 -15.15611769 -10.84167292 -2.21287409 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.975765D+01 0.248015D+02 0.827288D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.975765D+01 0.248015D+02 0.827288D+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 0.557648D+03 0.826350D+02 0.919438D+02 aniso 0.850936D+02 0.126096D+02 0.140300D+02 xx 0.542292D+03 0.803593D+02 0.894118D+02 yx 0.336171D+01 0.498154D+00 0.554271D+00 yy 0.525354D+03 0.778494D+02 0.866192D+02 zx -0.227108D+02 -0.336539D+01 -0.374450D+01 zy -0.105769D+02 -0.156733D+01 -0.174389D+01 zz 0.605299D+03 0.896961D+02 0.998004D+02 ---------------------------------------------------------------------- 1\1\GINC-QCEXNOD57\Freq\RB3LYP\Gen\C26H42N12O8S2Zn1\VPEREZ\05-Jan-2025 \0\\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq \\ethyl anti\\0,1\N,3.0697376733,4.8343163454,-0.720755416\C,1.8380065 467,4.9853015534,-1.4871848631\C,1.4824282172,6.4758529258,-1.47734428 71\O,1.3557774104,7.0802118232,-0.3966765834\C,0.7022262695,4.12667674 17,-0.891722483\S,-0.820077909,4.1368727667,-1.946339478\H,3.149913025 9,5.366685924,0.1356171562\H,2.0543748286,4.6422696018,-2.5010665679\H ,1.0811967058,3.1043861552,-0.8048631109\H,0.4714054005,4.4864898436,0 .1142970001\N,-0.5247326236,8.9710823353,0.932669114\C,-1.5088300965,8 .0232595591,1.4518008579\C,-0.9152865548,7.1502437521,2.5782390886\O,- 1.4374739097,7.1041076212,3.6924848155\C,-2.088081939,7.2121440067,0.2 752297261\S,-3.3319274359,5.9314971333,0.764444336\H,0.1981966074,8.60 15064524,0.3196474427\H,-2.293502881,8.6137995465,1.9255159799\H,-2.56 00017746,7.9253486173,-0.4084206419\H,-1.2759964035,6.7266426349,-0.27 04740616\N,-2.7362730152,-3.3865262568,2.1725004877\C,-3.1388259415,-2 .0109900131,1.9229661962\C,-3.9630695446,-1.8535333459,0.6307811912\O, -4.7927038447,-0.9405609546,0.5384573627\C,-1.8695567033,-1.1152921925 ,1.8976026375\C,-2.1366234638,0.3422501535,1.7070252136\N,-2.730622226 7,1.1499733033,2.6623999026\C,-1.9056867497,1.1726345936,0.6399655259\ C,-2.8488634681,2.3979466846,2.1596640575\N,-2.3579673501,2.4464592864 ,0.9289998659\H,-1.7495277228,-3.602642896,2.2290547199\H,-3.806098918 5,-1.6843732251,2.7265114415\H,-1.3338889422,-1.2809873964,2.840751595 7\H,-1.2093742918,-1.4492482012,1.0901619722\H,-3.0213810908,0.8661226 541,3.5894033825\H,-1.4506497335,0.9376948839,-0.3110617231\H,-3.27892 65865,3.228579387,2.6988829341\N,-7.3559521007,0.1421935682,-0.4918915 269\C,-7.6951392117,0.2801116523,-1.8969308399\C,-8.4707759328,-0.9167 940999,-2.4879898096\O,-8.7365721204,-0.9516390583,-3.6904915079\C,-6. 4415431042,0.5445944905,-2.770368847\C,-5.6793526722,1.7702819475,-2.3 855524652\N,-6.0111209901,3.057025334,-2.7778453385\C,-4.5777711193,1. 9232662516,-1.5836901349\C,-5.1293808983,3.919091845,-2.2233149632\N,- 4.242625233,3.2610850449,-1.4883525531\H,-6.4877433329,-0.3349058431,- 0.2452434425\H,-8.3757667438,1.1351350422,-1.9658082712\H,-5.766268737 9,-0.3149137912,-2.6897141369\H,-6.7703845539,0.5924053796,-3.81228753 64\H,-6.7760792869,3.3177046966,-3.3870819493\H,-4.0268663816,1.158347 6589,-1.0586743833\H,-5.1603122399,4.9876594808,-2.3736072001\Zn,-2.59 11296055,4.0633320594,-0.4206500291\C,4.0554653227,3.9624500535,-1.075 9613069\O,3.9855062395,3.2603167008,-2.0866722923\C,5.2527770314,3.912 102678,-0.1430161069\H,6.1609673824,4.098911658,-0.7243012417\H,5.1996 590337,4.633137791,0.6769119016\H,5.332750361,2.9039061719,0.276635807 5\N,1.3583802598,7.0846720117,-2.6635894293\H,1.4261700868,6.577551663 ,-3.5345673544\H,1.0987420678,8.0630030652,-2.700032467\C,-0.552427243 6,10.3021066149,1.2131401201\O,-1.3990227234,10.8236186611,1.944420106 \C,0.5407724266,11.1254748479,0.550215474\H,1.0975779151,11.6641146085 ,1.3235948629\H,1.2401588065,10.5275740759,-0.040551502\H,0.0764914285 ,11.8741638464,-0.1002280761\N,0.202023753,6.4494970496,2.2592095483\H ,0.6907857408,6.5678479762,1.3744339905\H,0.6601778141,5.9264360132,2. 9940123122\C,-3.6495719776,-4.3122035298,2.601016153\O,-4.8491950468,- 4.0445469046,2.6577821995\C,-3.0911046882,-5.6656354912,2.9945672955\H 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Elapsed time: 0 days 0 hours 24 minutes 39.3 seconds. File lengths (MBytes): RWF= 7573 Int= 0 D2E= 0 Chk= 87 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 5 02:35:55 2025.